| Total number of test-cases | 4171 | 100.0% |
| Tests which require flags | 1271 | 30.5% |
| Numeric tests, ie. type ≠ 0 | 3664 | 87.8% |
| Numeric tests with fixed reference | 3666 | 87.9% |
| Numeric tests with tolerance ≤ 10-14 | 971 | 23.3% |
| Numeric tests with tolerance ≤ 10-13 | 1386 | 33.2% |
| Numeric tests with tolerance ≤ 10-12 | 2134 | 51.2% |
| Numeric tests with tolerance ≤ 10-11 | 2369 | 56.8% |
| Numeric tests with tolerance ≤ 10-10 | 2594 | 62.2% |
| Numeric tests with tolerance ≤ 10-9 | 2779 | 66.6% |
| Numeric tests with tolerance ≤ 10-8 | 3029 | 72.6% |
| Numeric tests with tolerance ≤ 10-7 | 3144 | 75.4% |
| Numeric tests with tolerance ≤ 10-6 | 3235 | 77.6% |
Click on table header to sort by column.
| Name | Type | Tolerance | MAD | Tol. / MAD | Reference | Median | #failed | Linux-gnu-x86_64.psmp (MPICH) #failed: 1 #skipped: 6 |
Linux-gnu-x86_64.psmp (OpenMPI) #failed: 2 #skipped: 6 |
Linux-intel-x86_64.psmp (22.2) #failed: 3 #skipped: 7 |
Current Toolchain (pdbg) #failed: 3 #skipped: 1 |
Current Toolchain (psmp) #failed: 3 #skipped: 1 |
Current Toolchain (sdbg) #failed: 2 #skipped: 74 |
Current Toolchain (ssmp) #failed: 3 #skipped: 74 |
Ubuntu, GCC 12 (ssmp) #failed: 4 #skipped: 83 |
Ubuntu, GCC 11 (ssmp) #failed: 4 #skipped: 83 |
Ubuntu, GCC 10 (ssmp) #failed: 3 #skipped: 83 |
Ubuntu, GCC 9 (ssmp) #failed: 3 #skipped: 83 |
Ubuntu, GCC 8 (ssmp) #failed: 3 #skipped: 91 |
Minimal arch-file (sdbg) #failed: 2 #skipped: 1158 |
Coverage (pdbg) #failed: 2 #skipped: 1 |
CMake #failed: 0 #skipped: 1023 |
Debian, i386 (ssmp) #failed: 7 #skipped: 188 |
ARM64 #failed: 3 #skipped: 6 |
macOS on Apple M1 (psmp) #failed: 2 #skipped: 17 |
CRAY-XC40-gnu.psmp (11.2.0) #failed: 4 #skipped: 7 |
CRAY-XC50-gnu.psmp (9.3.0) #failed: 3 #skipped: 14 |
CUDA Pascal (psmp) #failed: 1 #skipped: 12 |
HIP Pascal (psmp) #failed: 0 #skipped: 12 |
Intel oneAPI (psmp) #failed: 4 #skipped: 13 |
OpenMPI Toolchain (psmp) #failed: 2 #skipped: 1 |
Fedora Toolchain (psmp) #failed: 1 #skipped: 1 |
Generic Toolchain (psmp) #failed: 2 #skipped: 1 |
Address Sanitizer #failed: 2 #skipped: 1 |
Name |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Name | Type | Tolerance | MAD | Tol. / MAD | Reference | Median | #failed | Linux-gnu-x86_64.psmp (MPICH) #failed: 1 #skipped: 6 |
Linux-gnu-x86_64.psmp (OpenMPI) #failed: 2 #skipped: 6 |
Linux-intel-x86_64.psmp (22.2) #failed: 3 #skipped: 7 |
Current Toolchain (pdbg) #failed: 3 #skipped: 1 |
Current Toolchain (psmp) #failed: 3 #skipped: 1 |
Current Toolchain (sdbg) #failed: 2 #skipped: 74 |
Current Toolchain (ssmp) #failed: 3 #skipped: 74 |
Ubuntu, GCC 12 (ssmp) #failed: 4 #skipped: 83 |
Ubuntu, GCC 11 (ssmp) #failed: 4 #skipped: 83 |
Ubuntu, GCC 10 (ssmp) #failed: 3 #skipped: 83 |
Ubuntu, GCC 9 (ssmp) #failed: 3 #skipped: 83 |
Ubuntu, GCC 8 (ssmp) #failed: 3 #skipped: 91 |
Minimal arch-file (sdbg) #failed: 2 #skipped: 1158 |
Coverage (pdbg) #failed: 2 #skipped: 1 |
CMake #failed: 0 #skipped: 1023 |
Debian, i386 (ssmp) #failed: 7 #skipped: 188 |
ARM64 #failed: 3 #skipped: 6 |
macOS on Apple M1 (psmp) #failed: 2 #skipped: 17 |
CRAY-XC40-gnu.psmp (11.2.0) #failed: 4 #skipped: 7 |
CRAY-XC50-gnu.psmp (9.3.0) #failed: 3 #skipped: 14 |
CUDA Pascal (psmp) #failed: 1 #skipped: 12 |
HIP Pascal (psmp) #failed: 0 #skipped: 12 |
Intel oneAPI (psmp) #failed: 4 #skipped: 13 |
OpenMPI Toolchain (psmp) #failed: 2 #skipped: 1 |
Fedora Toolchain (psmp) #failed: 1 #skipped: 1 |
Generic Toolchain (psmp) #failed: 2 #skipped: 1 |
Address Sanitizer #failed: 2 #skipped: 1 |
Name |
| ATOM/regtest-1/Ac.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24338.791030114236 | -24338.79103 | 0 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | -24338.79103 | ATOM/regtest-1/Ac.inp |
| ATOM/regtest-1/Ag.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5315.691187428922 | -5315.6911870000004 | 0 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | -5315.691187 | ATOM/regtest-1/Ag.inp |
| ATOM/regtest-1/Al.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -242.815232497784 | -242.81523250000001 | 0 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | -242.8152325 | ATOM/regtest-1/Al.inp |
| ATOM/regtest-1/Am.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -30427.792798442733 | -30427.792799999999 | 0 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | -30427.7928 | ATOM/regtest-1/Am.inp |
| ATOM/regtest-1/Ar.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -526.694446799817 | -526.69444680000004 | 0 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | -526.6944468 | ATOM/regtest-1/Ar.inp |
| ATOM/regtest-1/As.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2260.822276847683 | -2260.8222770000002 | 0 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | -2260.822277 | ATOM/regtest-1/As.inp |
| ATOM/regtest-1/At.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21838.167125322823 | -21838.167130000002 | 0 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | -21838.16713 | ATOM/regtest-1/At.inp |
| ATOM/regtest-1/Au.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19017.203789898376 | -19017.20379 | 0 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | -19017.20379 | ATOM/regtest-1/Au.inp |
| ATOM/regtest-1/B.inp | 35 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -24.642996122824 | -24.642996119999999 | 0 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | -24.64299612 | ATOM/regtest-1/B.inp |
| ATOM/regtest-1/Ba.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -8135.267022793152 | -8135.2670230000003 | 0 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | -8135.267023 | ATOM/regtest-1/Ba.inp |
| ATOM/regtest-1/Be.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.028666750855 | -12.028666749999999 | 0 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | -12.02866675 | ATOM/regtest-1/Be.inp |
| ATOM/regtest-1/Bi.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21538.492056252682 | -21538.49206 | 0 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | -21538.49206 | ATOM/regtest-1/Bi.inp |
| ATOM/regtest-1/Bk.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -29092.102935137129 | -29092.102940000001 | 0 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | -29092.10294 | ATOM/regtest-1/Bk.inp |
| ATOM/regtest-1/Br.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2573.230344502089 | -2573.2303449999999 | 0 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | -2573.230345 | ATOM/regtest-1/Br.inp |
| ATOM/regtest-1/C.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.800453482378 | -37.800453480000002 | 0 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | -37.80045348 | ATOM/regtest-1/C.inp |
| ATOM/regtest-1/Ca.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -36.624348718726 | -36.62434872 | 0 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | -36.62434872 | ATOM/regtest-1/Ca.inp |
| ATOM/regtest-1/Cd.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4755.162250522530 | -4755.1622509999997 | 0 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | -4755.162251 | ATOM/regtest-1/Cd.inp |
| ATOM/regtest-1/Ce.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7580.953295739660 | -7580.9532959999997 | 0 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | -7580.953296 | ATOM/regtest-1/Ce.inp |
| ATOM/regtest-1/Cf.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32945.088998311236 | -32945.089 | 0 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | -32945.089 | ATOM/regtest-1/Cf.inp |
| ATOM/regtest-1/Cl.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.014421996940 | -12.014422 | 0 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | -12.014422 | ATOM/regtest-1/Cl.inp |
| ATOM/regtest-1/Cm.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32145.587504856194 | -32145.587500000001 | 0 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | -32145.5875 | ATOM/regtest-1/Cm.inp |
| ATOM/regtest-1/Co.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1380.064008932941 | -1380.0640089999999 | 0 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | -1380.064009 | ATOM/regtest-1/Co.inp |
| ATOM/regtest-1/Cr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1048.280115347609 | -1048.280115 | 0 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | -1048.280115 | ATOM/regtest-1/Cr.inp |
| ATOM/regtest-1/Cs.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7783.852858867027 | -7783.8528589999996 | 0 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | -7783.852859 | ATOM/regtest-1/Cs.inp |
| ATOM/regtest-1/Cu.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1660.947580362269 | -1660.94758 | 0 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | -1660.94758 | ATOM/regtest-1/Cu.inp |
| ATOM/regtest-1/Dy.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12424.359254432462 | -12424.35925 | 0 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | -12424.35925 | ATOM/regtest-1/Dy.inp |
| ATOM/regtest-1/Er.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13365.376348109839 | -13365.37635 | 0 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | -13365.37635 | ATOM/regtest-1/Er.inp |
| ATOM/regtest-1/Es.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -28975.418149043584 | -28975.418150000001 | 0 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | -28975.41815 | ATOM/regtest-1/Es.inp |
| ATOM/regtest-1/Eu.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11038.900942216243 | -11038.90094 | 0 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | -11038.90094 | ATOM/regtest-1/Eu.inp |
| ATOM/regtest-1/F.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.155930244393 | -24.15593024 | 0 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | -24.15593024 | ATOM/regtest-1/F.inp |
| ATOM/regtest-1/Fe.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1269.185907354050 | -1269.185907 | 0 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | -1269.185907 | ATOM/regtest-1/Fe.inp |
| ATOM/regtest-1/Fm.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -31274.345815344659 | -31274.345819999999 | 0 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | -31274.34582 | ATOM/regtest-1/Fm.inp |
| ATOM/regtest-1/Fr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24256.533496930944 | -24256.533500000001 | 0 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | -24256.5335 | ATOM/regtest-1/Fr.inp |
| ATOM/regtest-1/Ga.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -141.305136524845 | -141.3051365 | 0 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | -141.3051365 | ATOM/regtest-1/Ga.inp |
| ATOM/regtest-1/Gd.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -10382.687670791604 | -10382.687669999999 | 0 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | -10382.68767 | ATOM/regtest-1/Gd.inp |
| ATOM/regtest-1/Ge.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2076.605271023545 | -2076.6052709999999 | 0 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | -2076.605271 | ATOM/regtest-1/Ge.inp |
| ATOM/regtest-1/H.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.457648648451 | -0.45764864849999998 | 0 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | -0.4576486485 | ATOM/regtest-1/H.inp |
| ATOM/regtest-1/He.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.855160426154 | -2.8551604259999999 | 0 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | -2.855160426 | ATOM/regtest-1/He.inp |
| ATOM/regtest-1/Hf.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14315.157855084748 | -14315.157859999999 | 0 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | -14315.15786 | ATOM/regtest-1/Hf.inp |
| ATOM/regtest-1/Hg.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -18489.969415112271 | -18489.969420000001 | 0 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | -18489.96942 | ATOM/regtest-1/Hg.inp |
| ATOM/regtest-1/Ho.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12061.463640656326 | -12061.46364 | 0 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | -12061.46364 | ATOM/regtest-1/Ho.inp |
| ATOM/regtest-1/I.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6277.337937891358 | -6277.3379379999997 | 0 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | -6277.337938 | ATOM/regtest-1/I.inp |
| ATOM/regtest-1/In.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5742.002592064516 | -5742.0025919999998 | 0 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | -5742.002592 | ATOM/regtest-1/In.inp |
| ATOM/regtest-1/Ir.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16809.392853649279 | -16809.39285 | 0 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | -16809.39285 | ATOM/regtest-1/Ir.inp |
| ATOM/regtest-1/K.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -599.894767798057 | -599.89476779999995 | 0 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | -599.8947678 | ATOM/regtest-1/K.inp |
| ATOM/regtest-1/Kr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1202.238539503363 | -1202.2385400000001 | 0 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | -1202.23854 | ATOM/regtest-1/Kr.inp |
| ATOM/regtest-1/La.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -8907.178393448085 | -8907.1783930000001 | 0 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | -8907.178393 | ATOM/regtest-1/La.inp |
| ATOM/regtest-1/Li.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.448964316275 | -7.4489643159999996 | 0 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | -7.448964316 | ATOM/regtest-1/Li.inp |
| ATOM/regtest-1/Lr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -33560.761446558608 | -33560.761449999998 | 0 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | -33560.76145 | ATOM/regtest-1/Lr.inp |
| ATOM/regtest-1/Lu.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13847.754838320039 | -13847.75484 | 0 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | -13847.75484 | ATOM/regtest-1/Lu.inp |
| ATOM/regtest-1/Md.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32034.920390459069 | -32034.920389999999 | 0 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | -32034.92039 | ATOM/regtest-1/Md.inp |
| ATOM/regtest-1/Mg.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -199.838235999813 | -199.83823599999999 | 0 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | -199.838236 | ATOM/regtest-1/Mg.inp |
| ATOM/regtest-1/Mn.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1148.426745992361 | -1148.4267460000001 | 0 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | -1148.426746 | ATOM/regtest-1/Mn.inp |
| ATOM/regtest-1/Mo.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.280764062212 | -7.2807640620000003 | 0 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | -7.280764062 | ATOM/regtest-1/Mo.inp |
| ATOM/regtest-1/N.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -54.324392743876 | -54.32439274 | 0 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | -54.32439274 | ATOM/regtest-1/N.inp |
| ATOM/regtest-1/Na.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -162.164361900047 | -162.16436189999999 | 0 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | -162.1643619 | ATOM/regtest-1/Na.inp |
| ATOM/regtest-1/Nb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -3788.706944734586 | -3788.7069449999999 | 0 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | -3788.706945 | ATOM/regtest-1/Nb.inp |
| ATOM/regtest-1/Nd.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -9285.360557295497 | -9285.360557 | 0 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | -9285.360557 | ATOM/regtest-1/Nd.inp |
| ATOM/regtest-1/Ne.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -128.741292431383 | -128.74129239999999 | 0 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | -128.7412924 | ATOM/regtest-1/Ne.inp |
| ATOM/regtest-1/Ni.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1507.584369129009 | -1507.5843689999999 | 0 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | -1507.584369 | ATOM/regtest-1/Ni.inp |
| ATOM/regtest-1/No.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32781.062987846963 | -32781.062989999999 | 0 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | -32781.06299 | ATOM/regtest-1/No.inp |
| ATOM/regtest-1/Np.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -26324.227023421838 | -26324.227019999998 | 0 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | -26324.22702 | ATOM/regtest-1/Np.inp |
| ATOM/regtest-1/O.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -74.916452218172 | -74.916452219999996 | 0 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | -74.91645222 | ATOM/regtest-1/O.inp |
| ATOM/regtest-1/Os.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16293.593739778924 | -16293.59374 | 0 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | -16293.59374 | ATOM/regtest-1/Os.inp |
| ATOM/regtest-1/P.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -341.025422074612 | -341.02542210000001 | 0 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | -341.0254221 | ATOM/regtest-1/P.inp |
| ATOM/regtest-1/Pa.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -25009.637645804374 | -25009.637650000001 | 0 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | -25009.63765 | ATOM/regtest-1/Pa.inp |
| ATOM/regtest-1/Pb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19523.620036653581 | -19523.620040000002 | 0 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | -19523.62004 | ATOM/regtest-1/Pb.inp |
| ATOM/regtest-1/Pd.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4937.941493761939 | -4937.9414939999997 | 0 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | -4937.941494 | ATOM/regtest-1/Pd.inp |
| ATOM/regtest-1/Pm.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -9651.249736044852 | -9651.2497359999998 | 0 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | -9651.249736 | ATOM/regtest-1/Pm.inp |
| ATOM/regtest-1/Po.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -20670.502303047491 | -20670.5023 | 0 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | -20670.5023 | ATOM/regtest-1/Po.inp |
| ATOM/regtest-1/Pr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -8895.969300207891 | -8895.9693000000007 | 0 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | -8895.9693 | ATOM/regtest-1/Pr.inp |
| ATOM/regtest-1/Pt.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16995.855824396451 | -16995.855820000001 | 0 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | -16995.85582 | ATOM/regtest-1/Pt.inp |
| ATOM/regtest-1/Pu.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -27028.459891878771 | -27028.459889999998 | 0 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | -27028.45989 | ATOM/regtest-1/Pu.inp |
| ATOM/regtest-1/Ra.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14723.104398983784 | -14723.1044 | 0 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | -14723.1044 | ATOM/regtest-1/Ra.inp |
| ATOM/regtest-1/Rb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2936.319637163677 | -2936.3196370000001 | 0 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | -2936.319637 | ATOM/regtest-1/Rb.inp |
| ATOM/regtest-1/Re.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -15779.783125021524 | -15779.78313 | 0 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | -15779.78313 | ATOM/regtest-1/Re.inp |
| ATOM/regtest-1/Rh.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4682.991529519688 | -4682.9915300000002 | 0 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | -4682.99153 | ATOM/regtest-1/Rh.inp |
| ATOM/regtest-1/Rn.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21819.776384259414 | -21819.776379999999 | 0 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | -21819.77638 | ATOM/regtest-1/Rn.inp |
| ATOM/regtest-1/Ru.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4438.882360361475 | -4438.8823599999996 | 0 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | -4438.88236 | ATOM/regtest-1/Ru.inp |
| ATOM/regtest-1/S.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -398.093297681921 | -398.09329769999999 | 0 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | -398.0932977 | ATOM/regtest-1/S.inp |
| ATOM/regtest-1/Sb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6310.230407621436 | -6310.2304080000004 | 0 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | -6310.230408 | ATOM/regtest-1/Sb.inp |
| ATOM/regtest-1/Sc.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -758.665287388325 | -758.66528740000001 | 0 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | -758.6652874 | ATOM/regtest-1/Sc.inp |
| ATOM/regtest-1/Se.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2401.120959563841 | -2401.1209600000002 | 0 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | -2401.12096 | ATOM/regtest-1/Se.inp |
| ATOM/regtest-1/Si.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -289.360567005378 | -289.360567 | 0 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | -289.360567 | ATOM/regtest-1/Si.inp |
| ATOM/regtest-1/Sm.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -10038.122558654788 | -10038.12256 | 0 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | -10038.12256 | ATOM/regtest-1/Sm.inp |
| ATOM/regtest-1/Sn.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6019.814831869649 | -6019.814832 | 0 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | -6019.814832 | ATOM/regtest-1/Sn.inp |
| ATOM/regtest-1/Sr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -3129.388218546485 | -3129.3882189999999 | 0 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | -3129.388219 | ATOM/regtest-1/Sr.inp |
| ATOM/regtest-1/Ta.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14795.474901677364 | -14795.474899999999 | 0 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | -14795.4749 | ATOM/regtest-1/Ta.inp |
| ATOM/regtest-1/Tb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11229.649115708382 | -11229.64912 | 0 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | -11229.64912 | ATOM/regtest-1/Tb.inp |
| ATOM/regtest-1/Tc.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -4206.714144398905 | -4206.7141439999996 | 0 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | -4206.714144 | ATOM/regtest-1/Tc.inp |
| ATOM/regtest-1/Te.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6614.277191170443 | -6614.2771910000001 | 0 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | -6614.277191 | ATOM/regtest-1/Te.inp |
| ATOM/regtest-1/Th.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24362.665311390039 | -24362.66531 | 0 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | -24362.66531 | ATOM/regtest-1/Th.inp |
| ATOM/regtest-1/Ti.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -849.069869775765 | -849.06986979999999 | 0 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | -849.0698698 | ATOM/regtest-1/Ti.inp |
| ATOM/regtest-1/Tl.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -18964.980392422782 | -18964.980390000001 | 0 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | -18964.98039 | ATOM/regtest-1/Tl.inp |
| ATOM/regtest-1/Tm.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12943.673231341332 | -12943.67323 | 0 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | -12943.67323 | ATOM/regtest-1/Tm.inp |
| ATOM/regtest-1/U.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -25598.130377186080 | -25598.130379999999 | 0 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | -25598.13038 | ATOM/regtest-1/U.inp |
| ATOM/regtest-1/V.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -941.660675122609 | -941.66067510000005 | 0 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | -941.6606751 | ATOM/regtest-1/V.inp |
| ATOM/regtest-1/W.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -15283.018032218348 | -15283.018029999999 | 0 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | -15283.01803 | ATOM/regtest-1/W.inp |
| ATOM/regtest-1/Xe.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5307.534782330825 | -5307.5347819999997 | 0 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | -5307.534782 | ATOM/regtest-1/Xe.inp |
| ATOM/regtest-1/Y.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -3333.557345854181 | -3333.5573460000001 | 0 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | -3333.557346 | ATOM/regtest-1/Y.inp |
| ATOM/regtest-1/Yb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13395.794054369167 | -13395.79405 | 0 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | -13395.79405 | ATOM/regtest-1/Yb.inp |
| ATOM/regtest-1/Zn.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1699.535304184783 | -1699.535304 | 0 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | -1699.535304 | ATOM/regtest-1/Zn.inp |
| ATOM/regtest-1/Zr.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -3536.662607697585 | -3536.6626080000001 | 0 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | -3536.662608 | ATOM/regtest-1/Zr.inp |
| ATOM/regtest-2/C.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.799871796427 | -37.799871799999998 | 0 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | -37.7998718 | ATOM/regtest-2/C.inp |
| ATOM/regtest-2/C_ADMM.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.758721798835 | -37.758721799999996 | 0 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | -37.7587218 | ATOM/regtest-2/C_ADMM.inp |
| ATOM/regtest-2/C_tpss.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.801438870459 | -37.801438869999998 | 0 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | -37.80143887 | ATOM/regtest-2/C_tpss.inp |
| ATOM/regtest-2/F_1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.171954774816 | -24.171954769999999 | 0 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | ATOM/regtest-2/F_1.inp |
| ATOM/regtest-2/F_2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.171954774816 | -24.171954769999999 | 0 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | ATOM/regtest-2/F_2.inp |
| ATOM/regtest-2/F_3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.171954774816 | -24.171954769999999 | 0 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | -24.17195477 | ATOM/regtest-2/F_3.inp |
| ATOM/regtest-2/F_4.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -23.517790822114 | -23.517790819999998 | 0 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | -23.51779082 | ATOM/regtest-2/F_4.inp |
| ATOM/regtest-2/F_5.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -23.437623684262 | -23.437623680000002 | 0 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | -23.43762368 | ATOM/regtest-2/F_5.inp |
| ATOM/regtest-2/H.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.499999999830 | -0.49999999979999998 | 0 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | -0.4999999998 | ATOM/regtest-2/H.inp |
| ATOM/regtest-2/He_1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.399307796698 | -1.3993077970000001 | 0 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | -1.399307797 | ATOM/regtest-2/He_1.inp |
| ATOM/regtest-2/He_2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.336212351224 | -1.3362123509999999 | 0 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | -1.336212351 | ATOM/regtest-2/He_2.inp |
| ATOM/regtest-2/He_3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.416270865184 | -1.416270865 | 0 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | -1.416270865 | ATOM/regtest-2/He_3.inp |
| ATOM/regtest-2/He_5.inp | 35 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -1.408879880895 | -1.4088798810000001 | 0 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | -1.408879881 | ATOM/regtest-2/He_5.inp |
| ATOM/regtest-2/Hg.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19601.624766751498 | -19601.624769999999 | 0 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | -19601.62477 | ATOM/regtest-2/Hg.inp |
| ATOM/regtest-2/Ru.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -15.9518066199 | -15.951806619999999 | 0 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | ATOM/regtest-2/Ru.inp |
| ATOM/regtest-2/Ru_basis.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -15.951806619855 | -15.951806619999999 | 0 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | -15.95180662 | ATOM/regtest-2/Ru_basis.inp |
| ATOM/regtest-2/Ru_conf.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -15.9897774741 | -15.98977747 | 0 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | -15.98977747 | ATOM/regtest-2/Ru_conf.inp |
| ATOM/regtest-2/U.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -25598.253318868672 | -25598.25332 | 0 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | -25598.25332 | ATOM/regtest-2/U.inp |
| ATOM/regtest-2/atom_1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.462506882641 | -0.4625068826 | 0 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | ATOM/regtest-2/atom_1.inp |
| ATOM/regtest-2/atom_2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.356859139125 | -0.3568591391 | 0 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | -0.3568591391 | ATOM/regtest-2/atom_2.inp |
| ATOM/regtest-2/atom_3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.462506882641 | -0.4625068826 | 0 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | ATOM/regtest-2/atom_3.inp |
| ATOM/regtest-2/atom_4.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.146531730136 | -0.14653173010000001 | 0 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | -0.1465317301 | ATOM/regtest-2/atom_4.inp |
| ATOM/regtest-2/atom_5.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.462506882641 | -0.4625068826 | 0 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | -0.4625068826 | ATOM/regtest-2/atom_5.inp |
| ATOM/regtest-2/atom_c1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.460470116001 | -0.46047011599999998 | 0 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | ATOM/regtest-2/atom_c1.inp |
| ATOM/regtest-2/atom_c2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.348633649362 | -0.34863364940000002 | 0 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | -0.3486336494 | ATOM/regtest-2/atom_c2.inp |
| ATOM/regtest-2/atom_c3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.460470116001 | -0.46047011599999998 | 0 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | ATOM/regtest-2/atom_c3.inp |
| ATOM/regtest-2/atom_c4.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.038182392054 | -0.03818239205 | 0 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | -0.03818239205 | ATOM/regtest-2/atom_c4.inp |
| ATOM/regtest-2/atom_c5.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.460470116001 | -0.46047011599999998 | 0 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | -0.460470116 | ATOM/regtest-2/atom_c5.inp |
| ATOM/regtest-2/slater_0.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.847630187388 | -2.847630187 | 0 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | -2.847630187 | ATOM/regtest-2/slater_0.inp |
| ATOM/regtest-2/slater_1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -526.292493965897 | -526.29249400000003 | 0 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | -526.292494 | ATOM/regtest-2/slater_1.inp |
| ATOM/regtest-2/slater_10.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.841058209720 | -2.8410582099999999 | 0 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | -2.84105821 | ATOM/regtest-2/slater_10.inp |
| ATOM/regtest-2/slater_2.inp | 35 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -24.243036046113001 | -24.243036050000001 | 0 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | -24.24303605 | ATOM/regtest-2/slater_2.inp |
| ATOM/regtest-2/slater_3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.838751324071 | -2.838751324 | 0 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | -2.838751324 | ATOM/regtest-2/slater_3.inp |
| ATOM/regtest-2/slater_4.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 8.063992740899 | 8.0639927409999999 | 0 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | 8.063992741 | ATOM/regtest-2/slater_4.inp |
| ATOM/regtest-2/slater_5.inp | 46 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 109583.1142107928 | 109583.1142 | 0 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | 109583.1142 | ATOM/regtest-2/slater_5.inp |
| ATOM/regtest-2/slater_6.inp | 46 | 4.0e-04 | 5.3e-10 | 7.5e+05 | 3762956.0625764877 | 3762956.0619999999 | 0 | 3762956.061 | 3762956.061 | 3762956.062 | 3762956.064 | 3762956.064 | 3762956.064 | 3762956.062 | 3762956.061 | 3762956.061 | 3762956.061 | 3762956.061 | 3762956.061 | 3762956.064 | 3762956.061 | 3762956.062 | 3762956.062 | 3762956.063 | 3762956.062 | 3762956.063 | 3762956.061 | 3762956.062 | 3762956.062 | 3762956.061 | 3762956.062 | 3762956.063 | 3762956.062 | 3762956.06 | ATOM/regtest-2/slater_6.inp |
| ATOM/regtest-2/slater_7.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2.8616551305 | -2.8616551299999999 | 0 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | -2.86165513 | ATOM/regtest-2/slater_7.inp |
| ATOM/regtest-2/slater_8.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.1875976021 | -0.18759760210000001 | 0 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | -0.1875976021 | ATOM/regtest-2/slater_8.inp |
| ATOM/regtest-2/slater_9.inp | 46 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -525.7615443522 | -525.76154440000005 | 0 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | -525.7615444 | ATOM/regtest-2/slater_9.inp |
| ATOM/regtest-libxc/C_tpss_libxc.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.642908568791 | -37.642908570000003 | 0 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | -37.64290857 | ATOM/regtest-libxc/C_tpss_libxc.inp | |
| ATOM/regtest-libxc/He_4.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.344281337758 | -1.344281338 | 0 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | -1.344281338 | ATOM/regtest-libxc/He_4.inp | |
| ATOM/regtest-pseudo/C-HF-q4-semi.inp | 56 | 1.0e-06 | 1.2e-08 | 8.0e+01 | 7.4532330859 | 7.4532330409999998 | 0 | 7.453233066 | 7.453233066 | 7.453233042 | 7.453233041 | 7.453233027 | 7.453233041 | 7.453232998 | 7.453232986 | 7.453232986 | 7.453232986 | 7.453232986 | 7.453233057 | 7.453233041 | 7.453233043 | 7.453232998 | 7.453233086 | 7.453233043 | 7.453233065 | 7.453233082 | 7.453233051 | 7.453233054 | 7.453233054 | 7.453233134 | 7.45323301 | 7.453233018 | 7.45323302 | 7.453233014 | ATOM/regtest-pseudo/C-HF-q4-semi.inp |
| ATOM/regtest-pseudo/C-HF-q4.inp | 56 | 1.0e-06 | 1.0e-08 | 9.7e+01 | 7.4541227593 | 7.4541227770000003 | 0 | 7.454122735 | 7.454122735 | 7.454122757 | 7.454122777 | 7.454122735 | 7.454122777 | 7.454122777 | 7.454122769 | 7.454122769 | 7.454122769 | 7.454122769 | 7.454122801 | 7.454122777 | 7.454122807 | 7.454122777 | 7.45412276 | 7.454122772 | 7.454122752 | 7.454122852 | 7.454122854 | 7.454122835 | 7.454122835 | 7.454122766 | 7.454122772 | 7.454122797 | 7.454122812 | 7.454122812 | ATOM/regtest-pseudo/C-HF-q4.inp |
| ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp | 56 | 1.0e-06 | 1.2e-08 | 8.4e+01 | 7.3738760034 | 7.3738759729999996 | 0 | 7.373875978 | 7.373875978 | 7.37387595 | 7.373875969 | 7.373875886 | 7.373875969 | 7.373875938 | 7.373875885 | 7.373875885 | 7.373875885 | 7.373875885 | 7.37387599 | 7.373875969 | 7.373876 | 7.373875938 | 7.373875984 | 7.373875996 | 7.373876025 | 7.373876048 | 7.373875959 | 7.373876019 | 7.373876019 | 7.373875973 | 7.373876009 | 7.373875981 | 7.373875914 | 7.373875992 | ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp |
| ATOM/regtest-pseudo/C-rsPBE-q4-num.inp | 56 | 1.0e-06 | 1.0e-08 | 1.0e+02 | 7.3738759652 | 7.3738759409999997 | 0 | 7.373875939 | 7.373875939 | 7.373875968 | 7.373875941 | 7.373875942 | 7.373875941 | 7.373875949 | 7.373875937 | 7.373875937 | 7.373875937 | 7.373875937 | 7.373875867 | 7.373875941 | 7.373875996 | 7.373875949 | 7.37387597 | 7.373875931 | 7.373875985 | 7.373875992 | 7.373875917 | 7.373875967 | 7.373875967 | 7.373875968 | 7.373875958 | 7.373875977 | 7.373875914 | 7.373875918 | ATOM/regtest-pseudo/C-rsPBE-q4-num.inp |
| ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp | 56 | 1.0e-06 | 1.4e-08 | 7.4e+01 | 7.3738759429 | 7.3738759600000003 | 0 | 7.373875952 | 7.373875952 | 7.373875932 | 7.37387586 | 7.373875931 | 7.37387586 | 7.373875982 | 7.373876047 | 7.373876047 | 7.373876047 | 7.373876047 | 7.373876037 | 7.37387586 | 7.373875966 | 7.373875982 | 7.37387596 | 7.373875976 | 7.373875957 | 7.373875926 | 7.373875903 | 7.373876033 | 7.373876033 | 7.373875914 | 7.373875999 | 7.373875895 | 7.373875983 | 7.373875903 | ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp |
| ATOM/regtest-pseudo/C_basis1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.747721651890 | -37.747721650000003 | 0 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | -37.74772165 | ATOM/regtest-pseudo/C_basis1.inp |
| ATOM/regtest-pseudo/C_basis2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.728835366125 | -37.728835369999999 | 0 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | -37.72883537 | ATOM/regtest-pseudo/C_basis2.inp |
| ATOM/regtest-pseudo/C_basis3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13.923782735900 | -13.92378274 | 0 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | -13.92378274 | ATOM/regtest-pseudo/C_basis3.inp |
| ATOM/regtest-pseudo/C_grb.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.360945665362 | -5.360945665 | 0 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | ATOM/regtest-pseudo/C_grb.inp |
| ATOM/regtest-pseudo/C_grb2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.360945665362 | -5.360945665 | 0 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | -5.360945665 | ATOM/regtest-pseudo/C_grb2.inp |
| ATOM/regtest-pseudo/C_nlcc_1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6.841350380260 | -6.8413503799999997 | 0 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | -6.84135038 | ATOM/regtest-pseudo/C_nlcc_1.inp |
| ATOM/regtest-pseudo/C_nlcc_2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6.886838336582 | -6.8868383370000004 | 0 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | -6.886838337 | ATOM/regtest-pseudo/C_nlcc_2.inp |
| ATOM/regtest-pseudo/C_nlcc_3.inp | 61 | 5.0e-03 | 2.4e-04 | 2.1e+01 | 21.5230740778 | 21.523283639999999 | 0 | 21.5236785 | 21.5236785 | 21.52408285 | 21.52331011 | 21.52379641 | 21.52331011 | 21.52078012 | 21.52158085 | 21.52158085 | 21.52158085 | 21.52158085 | 21.52413139 | 21.52331011 | 21.52372649 | 21.52078012 | 21.52194646 | 21.5223196 | 21.52328364 | 21.51809429 | 21.52155425 | 21.52046313 | 21.52046313 | 21.52413502 | 21.52628644 | 21.52558863 | 21.52544299 | 21.52135992 | ATOM/regtest-pseudo/C_nlcc_3.inp |
| ATOM/regtest-pseudo/C_nlcc_4.inp | 61 | 5.0e-05 | 1.6e-05 | 3.0e+00 | 1463.2383432490 | 1463.236637 | 0 | 1463.238516 | 1463.238516 | 1463.227237 | 1463.228485 | 1463.254545 | 1463.228485 | 1463.233221 | 1463.249027 | 1463.249027 | 1463.249027 | 1463.249027 | 1463.226381 | 1463.228485 | 1463.229586 | 1463.233221 | 1463.228937 | 1463.248475 | 1463.221843 | 1463.26065 | 1463.216187 | 1463.247834 | 1463.247834 | 1463.225467 | 1463.237821 | 1463.239805 | 1463.22701 | 1463.236637 | ATOM/regtest-pseudo/C_nlcc_4.inp |
| ATOM/regtest-pseudo/H-B3LYP-q1.inp | 56 | 4.0e-07 | 1.4e-07 | 2.8e+00 | 2.5428630897 | 2.5428632790000001 | 0 | 2.542863399 | 2.542863399 | 2.542863013 | 2.542863483 | 2.542863123 | 2.542863483 | 2.542863284 | 2.542863279 | 2.542863279 | 2.542863279 | 2.542863279 | 2.542863337 | 2.542863483 | 2.542863104 | 2.542863284 | 2.54286299 | 2.542863371 | 2.542863207 | 2.542863049 | 2.542863049 | 2.542862918 | 2.542862918 | 2.542863211 | 2.542863383 | 2.54286339 | 2.542863031 | 2.542863151 | ATOM/regtest-pseudo/H-B3LYP-q1.inp |
| ATOM/regtest-pseudo/Li_NLCC.inp | 61 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.5527955347 | 0.55279553469999998 | 0 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | 0.5527955347 | ATOM/regtest-pseudo/Li_NLCC.inp |
| ATOM/regtest-pseudo/O-B97-q6.inp | 56 | 1.0e-06 | 6.6e-10 | 1.5e+03 | 30.4819187720 | 30.481918790000002 | 0 | 30.48191878 | 30.48191878 | 30.4819188 | 30.48191878 | 30.48191881 | 30.48191878 | 30.48191878 | 30.4819188 | 30.4819188 | 30.4819188 | 30.4819188 | 30.48191878 | 30.48191878 | 30.48191878 | 30.48191878 | 30.4819188 | 30.4819188 | 30.48191879 | 30.4819188 | 30.48191879 | 30.4819188 | 30.4819188 | 30.48191878 | 30.4819188 | 30.4819188 | 30.48191878 | 30.48191879 | ATOM/regtest-pseudo/O-B97-q6.inp |
| ATOM/regtest-pseudo/O-PBE0-q6.inp | 56 | 1.0e-06 | 5.3e-08 | 1.9e+01 | 2038.8603433324 | 2038.8603069999999 | 0 | 2038.860392 | 2038.860392 | 2038.860388 | 2038.86038 | 2038.860403 | 2038.86038 | 2038.860292 | 2038.860267 | 2038.860267 | 2038.860267 | 2038.860267 | 2038.860232 | 2038.86038 | 2038.860389 | 2038.860292 | 2038.860337 | 2038.860307 | 2038.86032 | 2038.860416 | 2038.860261 | 2038.860272 | 2038.860272 | 2038.860343 | 2038.86029 | 2038.860302 | 2038.860234 | 2038.860337 | ATOM/regtest-pseudo/O-PBE0-q6.inp |
| ATOM/regtest-pseudo/O_KG.inp | 61 | 5.0e-04 | 3.2e-10 | 1.6e+06 | 0.9385713054E-01 | 0.093857165310000004 | 0 | 0.09385716534 | 0.09385716534 | 0.09385716532 | 0.09385716529 | 0.09385716534 | 0.09385716529 | 0.09385716531 | 0.09385716533 | 0.09385716533 | 0.09385716533 | 0.09385716533 | 0.09385716533 | 0.09385716529 | 0.0938571653 | 0.09385716531 | 0.09385716532 | 0.09385716532 | 0.09385716534 | 0.09385716531 | 0.09385716531 | 0.09385716531 | 0.09385716531 | 0.09385716531 | 0.0938571653 | 0.09385716534 | 0.09385716531 | 0.0938571653 | ATOM/regtest-pseudo/O_KG.inp |
| ATOM/regtest-pseudo/ecp1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.362932801634 | -5.3629328020000004 | 0 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | ATOM/regtest-pseudo/ecp1.inp |
| ATOM/regtest-pseudo/ecp2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.362932801634 | -5.3629328020000004 | 0 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | -5.362932802 | ATOM/regtest-pseudo/ecp2.inp |
| ATOM/regtest-pseudo/ecp3.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.882766372379 | -14.882766370000001 | 0 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | -14.88276637 | ATOM/regtest-pseudo/ecp3.inp |
| ATOM/regtest-pseudo/upf1.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.352864657647 | -5.3528646579999997 | 0 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | -5.352864658 | ATOM/regtest-pseudo/upf1.inp |
| ATOM/regtest-pseudo/upf2.inp | 35 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.363886120380 | -5.3638861200000001 | 0 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | -5.36388612 | ATOM/regtest-pseudo/upf2.inp |
| DFTB/regtest-debug/ch2o_t01.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.712276774819E+00 | 0.71227677479999996 | 0 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | DFTB/regtest-debug/ch2o_t01.inp |
| DFTB/regtest-debug/ch2o_t02.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.712276774819E+00 | 0.71227677479999996 | 0 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | 0.7122767748 | DFTB/regtest-debug/ch2o_t02.inp |
| DFTB/regtest-debug/ch2o_t03.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.755534217819E+00 | 0.75553421779999996 | 0 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | 0.7555342178 | DFTB/regtest-debug/ch2o_t03.inp |
| DFTB/regtest-debug/ch2o_t04.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.718756134707E+00 | 0.71875613469999999 | 0 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | 0.7187561347 | DFTB/regtest-debug/ch2o_t04.inp |
| DFTB/regtest-nonscc/MoS.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2.99616182900092 | -2.9961618290000001 | 0 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | DFTB/regtest-nonscc/MoS.inp |
| DFTB/regtest-nonscc/MoS_atprop.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2.99616182900092 | -2.9961618290000001 | 0 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | -2.996161829 | DFTB/regtest-nonscc/MoS_atprop.inp |
| DFTB/regtest-nonscc/ch2o-1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.82072731467941 | -5.8207273150000001 | 0 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | -5.820727315 | DFTB/regtest-nonscc/ch2o-1.inp |
| DFTB/regtest-nonscc/ch2o-2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.82159061359821 | -5.8215906139999998 | 0 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | -5.821590614 | DFTB/regtest-nonscc/ch2o-2.inp |
| DFTB/regtest-nonscc/ch2o-3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.81373413468792 | -5.8137341349999998 | 0 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | DFTB/regtest-nonscc/ch2o-3.inp |
| DFTB/regtest-nonscc/ch2o-r.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.81373413468792 | -5.8137341349999998 | 0 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | -5.813734135 | DFTB/regtest-nonscc/ch2o-r.inp |
| DFTB/regtest-nonscc/ch2o_atprop.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.81281420275335 | -5.8128142030000003 | 0 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | -5.812814203 | DFTB/regtest-nonscc/ch2o_atprop.inp |
| DFTB/regtest-nonscc/co2_1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -8.55586246566686 | -8.5558624660000007 | 0 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | DFTB/regtest-nonscc/co2_1.inp |
| DFTB/regtest-nonscc/co2_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -8.55586246566686 | -8.5558624660000007 | 0 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | DFTB/regtest-nonscc/co2_2.inp |
| DFTB/regtest-nonscc/co2_3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -8.55586246566686 | -8.5558624660000007 | 0 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | -8.555862466 | DFTB/regtest-nonscc/co2_3.inp |
| DFTB/regtest-nonscc/h2-1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.70875565358819 | -0.70875565360000004 | 0 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | DFTB/regtest-nonscc/h2-1.inp |
| DFTB/regtest-nonscc/h2-2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.70875565358819 | -0.70875565360000004 | 0 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | DFTB/regtest-nonscc/h2-2.inp |
| DFTB/regtest-nonscc/h2-3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.70875565358819 | -0.70875565360000004 | 0 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | -0.7087556536 | DFTB/regtest-nonscc/h2-3.inp |
| DFTB/regtest-nonscc/h2-4.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -0.71042952969308004 | -0.71042952969999995 | 0 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | -0.7104295297 | DFTB/regtest-nonscc/h2-4.inp |
| DFTB/regtest-nonscc/h2o-32_1.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -131.08636939008761 | -131.0863694 | 0 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | DFTB/regtest-nonscc/h2o-32_1.inp |
| DFTB/regtest-nonscc/h2o-32_2.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -131.07999691054360 | -131.0799969 | 0 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | -131.0799969 | DFTB/regtest-nonscc/h2o-32_2.inp |
| DFTB/regtest-nonscc/h2o-32_3.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -131.07520911566399 | -131.0752091 | 0 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | DFTB/regtest-nonscc/h2o-32_3.inp |
| DFTB/regtest-nonscc/h2o-32_4.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -131.07520911521166 | -131.0752091 | 0 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | -131.0752091 | DFTB/regtest-nonscc/h2o-32_4.inp |
| DFTB/regtest-nonscc/h2o-32_atprop.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -131.08636939008761 | -131.0863694 | 0 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | -131.0863694 | DFTB/regtest-nonscc/h2o-32_atprop.inp |
| DFTB/regtest-nonscc/n2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.86560729572791 | -4.8656072960000003 | 0 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | -4.865607296 | DFTB/regtest-nonscc/n2.inp |
| DFTB/regtest-nonscc/s2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.83731808711857 | -4.8373180869999999 | 0 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | -4.837318087 | DFTB/regtest-nonscc/s2.inp |
| DFTB/regtest-nonscc/si_kp1.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -10.06358203475393 | -10.063582029999999 | 0 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | -10.06358203 | DFTB/regtest-nonscc/si_kp1.inp |
| DFTB/regtest-scc-2/base1.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -4.08612338013299 | -4.0861233800000001 | 0 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | DFTB/regtest-scc-2/base1.inp |
| DFTB/regtest-scc-2/base2.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -4.08612338013299 | -4.0861233800000001 | 0 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | -4.08612338 | DFTB/regtest-scc-2/base2.inp |
| DFTB/regtest-scc-2/base3.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -4.08520460432732 | -4.0852046040000003 | 0 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | -4.085204604 | DFTB/regtest-scc-2/base3.inp |
| DFTB/regtest-scc-2/str1.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -4.08612900850098 | -4.0861290090000004 | 0 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | -4.086129009 | DFTB/regtest-scc-2/str1.inp |
| DFTB/regtest-scc-2/str2.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -32.67545045484238 | -32.67545045 | 0 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | -32.67545045 | DFTB/regtest-scc-2/str2.inp |
| DFTB/regtest-scc-2/str3.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -4.08521609759106 | -4.0852160980000001 | 0 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | -4.085216098 | DFTB/regtest-scc-2/str3.inp |
| DFTB/regtest-scc/H+.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.23499952945092 | 0.2349995295 | 0 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | 0.2349995295 | DFTB/regtest-scc/H+.inp |
| DFTB/regtest-scc/c2h2_emd_mix.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -3.91584441819893 | -3.9158444179999998 | 0 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | -3.915844418 | DFTB/regtest-scc/c2h2_emd_mix.inp |
| DFTB/regtest-scc/c_kp1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -13.76936385283589 | -13.76936385 | 0 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | -13.76936385 | DFTB/regtest-scc/c_kp1.inp |
| DFTB/regtest-scc/c_kp2.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -13.76786045921772 | -13.76786046 | 0 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | -13.76786046 | DFTB/regtest-scc/c_kp2.inp |
| DFTB/regtest-scc/ch2o-1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.76250962732554 | -5.762509627 | 0 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | -5.762509627 | DFTB/regtest-scc/ch2o-1.inp |
| DFTB/regtest-scc/ch2o-2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75087368892706 | -5.7508736889999996 | 0 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | -5.750873689 | DFTB/regtest-scc/ch2o-2.inp |
| DFTB/regtest-scc/ch2o-3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75463060809440 | -5.7546306080000003 | 0 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | -5.754630608 | DFTB/regtest-scc/ch2o-3.inp |
| DFTB/regtest-scc/ch2o-4.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -5.75087369849484 | -5.7508736980000004 | 0 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | -5.750873698 | DFTB/regtest-scc/ch2o-4.inp |
| DFTB/regtest-scc/ch2o-5.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -5.75463063389089 | -5.7546306339999997 | 0 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | -5.754630634 | DFTB/regtest-scc/ch2o-5.inp |
| DFTB/regtest-scc/ch2o-ot1.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -5.7581776065727297 | -5.7581776070000004 | 0 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | -5.758177607 | DFTB/regtest-scc/ch2o-ot1.inp |
| DFTB/regtest-scc/ch2o-ot2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.60300975790435 | -5.6030097579999998 | 0 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | -5.603009758 | DFTB/regtest-scc/ch2o-ot2.inp |
| DFTB/regtest-scc/ch2o-ot3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.74238713882779 | -5.7423871389999999 | 0 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | -5.742387139 | DFTB/regtest-scc/ch2o-ot3.inp |
| DFTB/regtest-scc/ch2o-ot4.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.71482283252281 | -5.7148228330000004 | 0 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | -5.714822833 | DFTB/regtest-scc/ch2o-ot4.inp |
| DFTB/regtest-scc/ch2o-ot6.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.72519022607777 | -5.7251902259999996 | 0 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | -5.725190226 | DFTB/regtest-scc/ch2o-ot6.inp |
| DFTB/regtest-scc/ch2o-p.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75087391754637 | -5.7508739179999999 | 0 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | DFTB/regtest-scc/ch2o-p.inp |
| DFTB/regtest-scc/ch2o-r.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75087391754637 | -5.7508739179999999 | 0 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | DFTB/regtest-scc/ch2o-r.inp |
| DFTB/regtest-scc/ch2o.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75087391751536 | -5.7508739179999999 | 0 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | DFTB/regtest-scc/ch2o.inp |
| DFTB/regtest-scc/co.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.04980895105760 | -5.0498089510000002 | 0 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | -5.049808951 | DFTB/regtest-scc/co.inp |
| DFTB/regtest-scc/fa2_atprop.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75087391754637 | -5.7508739179999999 | 0 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | -5.750873918 | DFTB/regtest-scc/fa2_atprop.inp |
| DFTB/regtest-scc/fa_atprop.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75463073188988 | -5.7546307319999999 | 0 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | DFTB/regtest-scc/fa_atprop.inp |
| DFTB/regtest-scc/h2o-1.inp | 1 | 4.0e-09 | 3.1e-09 | 1.3e+00 | -130.55701170331295 | -130.55701160000001 | 0 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570112 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | DFTB/regtest-scc/h2o-1.inp |
| DFTB/regtest-scc/h2o-2.inp | 1 | 3.0e-09 | 7.7e-10 | 3.9e+00 | -130.54671457542995 | -130.5467146 | 0 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467147 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | -130.5467146 | DFTB/regtest-scc/h2o-2.inp |
| DFTB/regtest-scc/h2o-3.inp | 1 | 1.0e-08 | 6.9e-09 | 1.5e+00 | -130.53135429262704 | -130.53135449999999 | 0 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313536 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | -130.5313545 | DFTB/regtest-scc/h2o-3.inp |
| DFTB/regtest-scc/h2o-4.inp | 1 | 3.0e-09 | 2.3e-09 | 1.3e+00 | -130.55701202522684 | -130.55701199999999 | 0 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.5570117 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | -130.557012 | DFTB/regtest-scc/h2o-4.inp |
| DFTB/regtest-scc/h2o-5.inp | 1 | 4.0e-09 | 3.1e-09 | 1.3e+00 | -130.55701170331295 | -130.55701160000001 | 0 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570112 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | -130.5570116 | DFTB/regtest-scc/h2o-5.inp |
| DFTB/regtest-scc/h2o-6.inp | 1 | 4.0e-09 | 2.3e-09 | 1.8e+00 | -131.25337238175840 | -131.25337250000001 | 0 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533722 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | -131.2533725 | DFTB/regtest-scc/h2o-6.inp |
| DFTB/regtest-scc/h2o-7.inp | 1 | 2.0e-08 | 1.2e-08 | 1.6e+00 | -131.26536755467674 | -131.26536759999999 | 0 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.265366 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | -131.2653676 | DFTB/regtest-scc/h2o-7.inp |
| DFTB/regtest-scc/h2o-atprop1.inp | 1 | 4.0e-09 | 7.6e-10 | 5.2e+00 | -130.77763673429416 | -130.77763630000001 | 0 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776364 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | -130.7776363 | DFTB/regtest-scc/h2o-atprop1.inp |
| DFTB/regtest-scc/h2o-atprop2.inp | 1 | 2.0e-08 | 1.1e-08 | 1.8e+00 | -131.68099550861825 | -131.68099549999999 | 0 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.680994 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | -131.6809955 | DFTB/regtest-scc/h2o-atprop2.inp |
| DFTB/regtest-scc/h2o-atprop3.inp | 1 | 2.0e-08 | 1.1e-08 | 1.8e+00 | -131.33465894123017 | -131.33465889999999 | 0 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346574 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | -131.3346589 | DFTB/regtest-scc/h2o-atprop3.inp |
| DFTB/regtest-scc/h2o.inp | 1 | 4.0e-09 | 3.8e-09 | 1.0e+00 | -130.41378146312945 | -130.41378130000001 | 0 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137818 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | DFTB/regtest-scc/h2o.inp |
| DFTB/regtest-scc/h2o_atprop.inp | 1 | 5.0e-09 | 4.6e-09 | 1.1e+00 | -130.55609410509899 | -130.5560941 | 0 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560935 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | -130.5560941 | DFTB/regtest-scc/h2o_atprop.inp |
| DFTB/regtest-scc/h2o_disp1.inp | 1 | 4.0e-09 | 3.8e-09 | 1.0e+00 | -130.41378146312945 | -130.41378130000001 | 0 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137818 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | -130.4137813 | DFTB/regtest-scc/h2o_disp1.inp |
| DFTB/regtest-scc/h2o_disp2.inp | 1 | 4.0e-09 | 3.8e-09 | 1.0e+00 | -130.75835628011220 | -130.75835609999999 | 0 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583566 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | -130.7583561 | DFTB/regtest-scc/h2o_disp2.inp |
| DFTB/regtest-scc/h2o_disp3.inp | 1 | 3.0e-09 | 0.0e+00 | 3.0e+05 | -130.76542980403056 | -130.76542979999999 | 0 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | -130.7654298 | DFTB/regtest-scc/h2o_disp3.inp |
| DFTB/regtest-scc/h2o_emd.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -4.06522754240490 | -4.0652275419999997 | 0 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | -4.065227542 | DFTB/regtest-scc/h2o_emd.inp |
| DFTB/regtest-scc/h2o_hb_corr.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -12.22019537999129 | -12.22019538 | 0 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | DFTB/regtest-scc/h2o_hb_corr.inp |
| DFTB/regtest-scc/h2o_hb_corr_1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -12.22019537999129 | -12.22019538 | 0 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | -12.22019538 | DFTB/regtest-scc/h2o_hb_corr_1.inp |
| DFTB/regtest-scc/h2o_hb_corr_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -12.22963138587384 | -12.22963139 | 0 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | -12.22963139 | DFTB/regtest-scc/h2o_hb_corr_2.inp |
| DFTB/regtest-scc/h2o_md.inp | 1 | 5.0e-09 | 3.1e-09 | 1.6e+00 | -130.43511524831297 | -130.43511520000001 | 0 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351148 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | -130.4351152 | DFTB/regtest-scc/h2o_md.inp |
| DFTB/regtest-scc/h2o_rtp.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.06552855730937 | -4.0655285570000004 | 0 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | -4.065528557 | DFTB/regtest-scc/h2o_rtp.inp |
| DFTB/regtest-scc/test-lsd.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -5.75878702495205 | -5.7587870250000002 | 0 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | -5.758787025 | DFTB/regtest-scc/test-lsd.inp |
| DFTB/regtest-vdw/tb_d2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.85163052938608 | -5.8516305290000004 | 0 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | -5.851630529 | DFTB/regtest-vdw/tb_d2.inp |
| DFTB/regtest-vdw/tb_d3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.76288772623661 | -5.7628877259999998 | 0 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | -5.762887726 | DFTB/regtest-vdw/tb_d3.inp |
| DFTB/regtest-vdw/tb_d3bj.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.76508211988679 | -5.7650821199999998 | 0 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | -5.76508212 | DFTB/regtest-vdw/tb_d3bj.inp |
| DFTB/regtest-vdw/tb_uff.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.75463073188988 | -5.7546307319999999 | 0 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | -5.754630732 | DFTB/regtest-vdw/tb_uff.inp |
| FE/regtest-1/Solv_alch_chng.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.736767743388E+01 | -7.367677434 | 0 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | FE/regtest-1/Solv_alch_chng.inp |
| FE/regtest-1/Solv_alch_chng_dist.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.736767743388E+01 | -7.367677434 | 0 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | FE/regtest-1/Solv_alch_chng_dist.inp |
| FE/regtest-1/Solv_alch_chng_simpl.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.736767743388E+01 | -7.367677434 | 0 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | -7.367677434 | FE/regtest-1/Solv_alch_chng_simpl.inp |
| FE/regtest-2/Solv_alch_chng.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.732003926645E+01 | -7.3200392660000002 | 0 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | -7.320039266 | FE/regtest-2/Solv_alch_chng.inp |
| FE/regtest-3/Solv_alch_chng.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.729721409708E+01 | -7.2972140970000003 | 0 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | -7.297214097 | FE/regtest-3/Solv_alch_chng.inp |
| FE/regtest-3/Solv_alch_chng_res.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.714137181196E+01 | -7.141371812 | 0 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | -7.141371812 | FE/regtest-3/Solv_alch_chng_res.inp |
| Fist/regtest-1-1/Si_1000.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170183162315E+03 | -170.18316229999999 | 0 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | -170.1831623 | Fist/regtest-1-1/Si_1000.inp |
| Fist/regtest-1-1/argon.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.211229963864E+00 | -0.21122996390000001 | 0 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | Fist/regtest-1-1/argon.inp |
| Fist/regtest-1-1/argon_muc-r.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.419092358902E+00 | -0.41909235890000002 | 0 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | -0.4190923589 | Fist/regtest-1-1/argon_muc-r.inp |
| Fist/regtest-1-1/argon_muc.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.417066334171E+00 | -0.4170663342 | 0 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | -0.4170663342 | Fist/regtest-1-1/argon_muc.inp |
| Fist/regtest-1-1/argon_npt.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.205974024480E+00 | -0.20597402449999999 | 0 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | -0.2059740245 | Fist/regtest-1-1/argon_npt.inp |
| Fist/regtest-1-1/argon_wildcard.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.209634929499E+00 | -0.20963492950000001 | 0 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | -0.2096349295 | Fist/regtest-1-1/argon_wildcard.inp |
| Fist/regtest-1-1/gmax.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.108299222629E+01 | -1.082992226 | 0 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | -1.082992226 | Fist/regtest-1-1/gmax.inp |
| Fist/regtest-1-1/pot_bend.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.639901811696E-02 | 0.0063990181170000002 | 0 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | 0.006399018117 | Fist/regtest-1-1/pot_bend.inp |
| Fist/regtest-1-1/pot_bond.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.183201063777E-01 | 0.018320106379999999 | 0 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | 0.01832010638 | Fist/regtest-1-1/pot_bond.inp |
| Fist/regtest-1-1/pot_input.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.427871243040E-01 | 0.0427871243 | 0 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | 0.0427871243 | Fist/regtest-1-1/pot_input.inp |
| Fist/regtest-1-1/pot_onfo.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.35101556757e-05 | -1.351015568e-05 | 0 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | Fist/regtest-1-1/pot_onfo.inp |
| Fist/regtest-1-1/pot_onfo_elec.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.35101556757e-05 | -1.351015568e-05 | 0 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | -1.351015568e-05 | Fist/regtest-1-1/pot_onfo_elec.inp |
| Fist/regtest-1-1/pot_tor.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.118778830725E-01 | 0.011877883069999999 | 0 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | 0.01187788307 | Fist/regtest-1-1/pot_tor.inp |
| Fist/regtest-1-1/pot_ub.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0029592597340700002 | 0.0029592597340000002 | 0 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | 0.002959259734 | Fist/regtest-1-1/pot_ub.inp |
| Fist/regtest-1-1/water_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.374760458659E-02 | 0.0037476045870000001 | 0 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | Fist/regtest-1-1/water_1.inp |
| Fist/regtest-1-1/water_1_res_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.280676726224E-02 | 0.0028067672620000002 | 0 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | 0.002806767262 | Fist/regtest-1-1/water_1_res_1.inp |
| Fist/regtest-1-1/water_1_res_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.906352439916E-02 | 0.0090635243989999996 | 0 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | 0.009063524399 | Fist/regtest-1-1/water_1_res_2.inp |
| Fist/regtest-1-1/water_1_res_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.801094550498E-02 | 0.0080109455050000004 | 0 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | 0.008010945505 | Fist/regtest-1-1/water_1_res_3.inp |
| Fist/regtest-1-1/water_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.268336530288E-02 | 0.0026833653030000001 | 0 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | 0.002683365303 | Fist/regtest-1-1/water_2.inp |
| Fist/regtest-1-1/water_2_rescaleF.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.938701018854E+00 | 0.93870101890000002 | 0 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | 0.9387010189 | Fist/regtest-1-1/water_2_rescaleF.inp |
| Fist/regtest-1-2/argon_msst.inp | 2 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.400621469680E+03 | 400.62146969999998 | 0 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | 400.6214697 | Fist/regtest-1-2/argon_msst.inp |
| Fist/regtest-1-2/argon_msst_damped.inp | 2 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.393987889378E+03 | 393.98788939999997 | 0 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | 393.9878894 | Fist/regtest-1-2/argon_msst_damped.inp |
| Fist/regtest-1-2/butane.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.046591311736799999 | 0.046591311740000002 | 0 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | 0.04659131174 | Fist/regtest-1-2/butane.inp |
| Fist/regtest-1-2/deca_ala.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0361509045299999 | -1.036150905 | 0 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | Fist/regtest-1-2/deca_ala.inp |
| Fist/regtest-1-2/deca_ala2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.03614456435 | -1.036144564 | 0 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | -1.036144564 | Fist/regtest-1-2/deca_ala2.inp |
| Fist/regtest-1-2/deca_ala2_xyz.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0113891018700001 | -1.0113891020000001 | 0 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | -1.011389102 | Fist/regtest-1-2/deca_ala2_xyz.inp |
| Fist/regtest-1-2/deca_ala2_xyz_pdb.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0263837188 | -1.026383719 | 0 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | -1.026383719 | Fist/regtest-1-2/deca_ala2_xyz_pdb.inp |
| Fist/regtest-1-2/deca_ala3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0361509045299999 | -1.036150905 | 0 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | Fist/regtest-1-2/deca_ala3.inp |
| Fist/regtest-1-2/deca_ala4.inp | 2 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -1.04188113936 | -1.041881139 | 0 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | Fist/regtest-1-2/deca_ala4.inp |
| Fist/regtest-1-2/deca_ala5.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.96264611636700004 | -0.96264611639999997 | 0 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | -0.9626461164 | Fist/regtest-1-2/deca_ala5.inp |
| Fist/regtest-1-2/deca_ala_intern.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.15279914286599999 | 0.15279914289999999 | 0 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | 0.1527991429 | Fist/regtest-1-2/deca_ala_intern.inp |
| Fist/regtest-1-2/deca_ala_reftraj.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0361509045299999 | -1.036150905 | 0 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | Fist/regtest-1-2/deca_ala_reftraj.inp |
| Fist/regtest-1-2/deca_ala_reftraj2.inp | 2 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -1.04188113933 | -1.041881139 | 0 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | Fist/regtest-1-2/deca_ala_reftraj2.inp |
| Fist/regtest-1-2/deca_ala_reftraj2_deprecated.inp | 2 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -1.04188113933 | -1.041881139 | 0 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | -1.041881139 | Fist/regtest-1-2/deca_ala_reftraj2_deprecated.inp |
| Fist/regtest-1-2/deca_ala_reftraj3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0415155385499999 | -1.0415155389999999 | 0 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | Fist/regtest-1-2/deca_ala_reftraj3.inp |
| Fist/regtest-1-2/deca_ala_reftraj3_deprecated.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0415155385499999 | -1.0415155389999999 | 0 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | -1.041515539 | Fist/regtest-1-2/deca_ala_reftraj3_deprecated.inp |
| Fist/regtest-1-2/ethene.inp | 2 | 1.0e-09 | 3.3e-10 | 3.0e+00 | 0.0030019318123999999 | 0.003001931812 | 0 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931813 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | 0.003001931812 | Fist/regtest-1-2/ethene.inp |
| Fist/regtest-1-2/h2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0031286159 | 0.0031286158999999998 | 0 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | Fist/regtest-1-2/h2.inp |
| Fist/regtest-1-2/h2_parse.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0031286159 | 0.0031286158999999998 | 0 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | 0.0031286159 | Fist/regtest-1-2/h2_parse.inp |
| Fist/regtest-1-2/h2po4.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.793833783008E+01 | -7.93833783 | 0 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | -7.93833783 | Fist/regtest-1-2/h2po4.inp |
| Fist/regtest-1-2/multi_frag.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.417322869047E+01 | -4.1732286900000002 | 0 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | Fist/regtest-1-2/multi_frag.inp |
| Fist/regtest-1-2/multi_frag_check.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.417322869047E+01 | -4.1732286900000002 | 0 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | -4.17322869 | Fist/regtest-1-2/multi_frag_check.inp |
| Fist/regtest-1-2/multi_psf.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.379512460146E+01 | -3.7951246009999999 | 0 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | -3.795124601 | Fist/regtest-1-2/multi_psf.inp |
| Fist/regtest-1-2/water32_hbonds_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.110790662421E+01 | -1.107906624 | 0 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | -1.107906624 | Fist/regtest-1-2/water32_hbonds_2.inp |
| Fist/regtest-1-2/water_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.247694666375E-02 | 0.0024769466639999998 | 0 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | 0.002476946664 | Fist/regtest-1-2/water_3.inp |
| Fist/regtest-1-2/water_3_dist.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.146090953012E-03 | -0.00014609095299999999 | 0 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | Fist/regtest-1-2/water_3_dist.inp |
| Fist/regtest-1-2/water_3_g3x3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.146091283588E-03 | -0.0001460912836 | 0 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | -0.0001460912836 | Fist/regtest-1-2/water_3_g3x3.inp |
| Fist/regtest-1-2/water_hbonds_dist.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 0.757996144597E-04 | 7.5799614459999995e-05 | 0 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | 7.579961446e-05 | Fist/regtest-1-2/water_hbonds_dist.inp |
| Fist/regtest-1-2/water_intern.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.326709021725E-02 | 0.0032670902169999998 | 0 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | 0.003267090217 | Fist/regtest-1-2/water_intern.inp |
| Fist/regtest-1-3/1atom_multipole.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.000000342644949 | 3.4264494900000001e-07 | 0 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | 3.42644949e-07 | Fist/regtest-1-3/1atom_multipole.inp |
| Fist/regtest-1-3/H+.inp | 11 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.016349647995117 | 0.016349648000000001 | 0 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | 0.016349648 | Fist/regtest-1-3/H+.inp |
| Fist/regtest-1-3/TNF2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0277253995 | -0.027725399500000001 | 0 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | -0.0277253995 | Fist/regtest-1-3/TNF2.inp |
| Fist/regtest-1-3/TNF2_OPLS.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0322667243 | -0.032266724300000001 | 0 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | -0.0322667243 | Fist/regtest-1-3/TNF2_OPLS.inp |
| Fist/regtest-1-3/deca_ala_include.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0361509045299999 | -1.036150905 | 0 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | Fist/regtest-1-3/deca_ala_include.inp |
| Fist/regtest-1-3/ef.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.000237442973528 | 0.00023744297349999999 | 0 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | 0.0002374429735 | Fist/regtest-1-3/ef.inp |
| Fist/regtest-1-3/h2o-32-g3x3-mult.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.610881161775E+00 | -0.61088116179999996 | 0 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | -0.6108811618 | Fist/regtest-1-3/h2o-32-g3x3-mult.inp |
| Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.244734914782993 | -1.244734915 | 0 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | -1.244734915 | Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp |
| Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -1.2447346538555231 | -1.2447346539999999 | 0 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | -1.244734654 | Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp |
| Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -1.2459294877174329 | -1.245929488 | 0 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | -1.245929488 | Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp |
| Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.425959838400946 | -0.42595983840000001 | 0 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | -0.4259598384 | Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp |
| Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.023163612537030 | -1.0231636129999999 | 0 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | -1.023163613 | Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp |
| Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp | 11 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -1.023163702783028 | -1.023163703 | 0 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | -1.023163703 | Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp |
| Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp | 11 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -1.084720514104845 | -1.084720514 | 0 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | -1.084720514 | Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp |
| Fist/regtest-1-3/multipole_charge.dbg_f.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.448601140084368 | -0.44860114010000002 | 0 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | -0.4486011401 | Fist/regtest-1-3/multipole_charge.dbg_f.inp |
| Fist/regtest-1-3/multipole_charge.dbg_f_real.inp | 11 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -0.44554830102055099 | -0.44554830099999998 | 0 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | -0.445548301 | Fist/regtest-1-3/multipole_charge.dbg_f_real.inp |
| Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.448621623307337 | -0.44862162329999999 | 0 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | -0.4486216233 | Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp |
| Fist/regtest-1-3/multipole_charge.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -15.287642442896628 | -15.287642440000001 | 0 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | -15.28764244 | Fist/regtest-1-3/multipole_charge.inp |
| Fist/regtest-1-3/multipole_charge2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 6.596674009793624 | 6.5966740100000001 | 0 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | 6.59667401 | Fist/regtest-1-3/multipole_charge2.inp |
| Fist/regtest-1-3/multipole_charge3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2.733060249900690 | 2.7330602499999999 | 0 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | 2.73306025 | Fist/regtest-1-3/multipole_charge3.inp |
| Fist/regtest-1-3/multipole_charge_check.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -15.287641646632421 | -15.287641649999999 | 0 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | -15.28764165 | Fist/regtest-1-3/multipole_charge_check.inp |
| Fist/regtest-1-3/multipole_charge_dipole.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.075070707584016 | -0.075070707580000007 | 0 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | -0.07507070758 | Fist/regtest-1-3/multipole_charge_dipole.inp |
| Fist/regtest-1-3/multipole_charge_quadrupole.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.075069611498002 | -0.075069611499999994 | 0 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | -0.0750696115 | Fist/regtest-1-3/multipole_charge_quadrupole.inp |
| Fist/regtest-1-3/multipole_dipole.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.010818588952921 | -0.010818588949999999 | 0 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | -0.01081858895 | Fist/regtest-1-3/multipole_dipole.inp |
| Fist/regtest-1-3/multipole_dipole_quadrupole.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.002019442612467 | -0.0020194426119999999 | 0 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | -0.002019442612 | Fist/regtest-1-3/multipole_dipole_quadrupole.inp |
| Fist/regtest-1-3/multipole_quadrupole.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.001005395772078 | -0.001005395772 | 0 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | -0.001005395772 | Fist/regtest-1-3/multipole_quadrupole.inp |
| Fist/regtest-1-3/multipole_zero.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 0.11389003560341 | 0.11389003559999999 | 0 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | 0.1138900356 | Fist/regtest-1-3/multipole_zero.inp |
| Fist/regtest-1-4/argon_atprop.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.211229963864E+00 | -0.21122996390000001 | 0 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | -0.2112299639 | Fist/regtest-1-4/argon_atprop.inp |
| Fist/regtest-1-4/deca_ala_avg2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.04640393141 | -1.046403931 | 0 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | -1.046403931 | Fist/regtest-1-4/deca_ala_avg2.inp |
| Fist/regtest-1-4/deca_ala_noavg.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0361509045299999 | -1.036150905 | 0 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | -1.036150905 | Fist/regtest-1-4/deca_ala_noavg.inp |
| Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp | 42 | 1.0e-02 | 4.3e-04 | 2.3e+01 | 0.0000000140 | 1.3963000000000001e-08 | 0 | 1.3963e-08 | 1.3963e-08 | 1.3957e-08 | 1.3963e-08 | 1.3965e-08 | 1.3961e-08 | 1.3961e-08 | 1.3961e-08 | 1.3961e-08 | 1.3961e-08 | 1.3961e-08 | 1.3961e-08 | 1.3961e-08 | 1.3963e-08 | 1.3963e-08 | 1.3957e-08 | 1.3965e-08 | 1.3957e-08 | 1.3965e-08 | 1.3963e-08 | 1.3963e-08 | 1.3963e-08 | 1.3957e-08 | 1.3963e-08 | 1.3965e-08 | 1.3963e-08 | 1.3965e-08 | Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp |
| Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp | 42 | 6.0e-03 | 8.3e-04 | 7.3e+00 | 3.6300000000000001e-08 | 3.6253e-08 | 0 | 3.6253e-08 | 3.6253e-08 | 3.6257e-08 | 3.6252e-08 | 3.6258e-08 | 3.6251e-08 | 3.6251e-08 | 3.6251e-08 | 3.6251e-08 | 3.6251e-08 | 3.6251e-08 | 3.6251e-08 | 3.6251e-08 | 3.6253e-08 | 3.6253e-08 | 3.6223e-08 | 3.6255e-08 | 3.6255e-08 | 3.6256e-08 | 3.6255e-08 | 3.6253e-08 | 3.6253e-08 | 3.6257e-08 | 3.6253e-08 | 3.626e-08 | 3.6253e-08 | 3.6258e-08 | Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp |
| Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp | 42 | 4.0e-03 | 3.1e-04 | 1.3e+01 | 5.1399999999999997e-08 | 5.1382999999999998e-08 | 0 | 5.1385e-08 | 5.1385e-08 | 5.1375e-08 | 5.1383e-08 | 5.1372e-08 | 5.1381e-08 | 5.1383e-08 | 5.1383e-08 | 5.1383e-08 | 5.1383e-08 | 5.1383e-08 | 5.1383e-08 | 5.1381e-08 | 5.1385e-08 | 5.1385e-08 | 5.1399e-08 | 5.1372e-08 | 5.1379e-08 | 5.1372e-08 | 5.1372e-08 | 5.1385e-08 | 5.1385e-08 | 5.1375e-08 | 5.1385e-08 | 5.1372e-08 | 5.1385e-08 | 5.1372e-08 | Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp |
| Fist/regtest-1-4/multipole_charge.dbg_st.inp | 42 | 2.0e-03 | 1.2e-03 | 1.7e+00 | 0.000000001737 | 1.7370000000000001e-09 | 0 | 1.737e-09 | 1.737e-09 | 1.738e-09 | 1.737e-09 | 1.738e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.737e-09 | 1.738e-09 | 1.738e-09 | 1.739e-09 | 1.738e-09 | 1.738e-09 | 1.737e-09 | 1.737e-09 | 1.738e-09 | 1.737e-09 | 1.738e-09 | 1.737e-09 | 1.738e-09 | Fist/regtest-1-4/multipole_charge.dbg_st.inp |
| Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp | 11 | 9.0e-14 | 0.0e+00 | 9.0e+00 | 0.045112539846754 | 0.045112539850000001 | 0 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | 0.04511253985 | Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp |
| Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp | 11 | 9.0e-14 | 0.0e+00 | 9.0e+00 | 0.045112873818485999 | 0.045112873820000003 | 0 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | 0.04511287382 | Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp |
| Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp | 11 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -2.0682219291060728 | -2.0682219289999999 | 0 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | -2.068221929 | Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp |
| Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp | 42 | 6.0e-03 | 8.0e-04 | 7.5e+00 | 0.0000000326 | 3.2576e-08 | 0 | 3.2576e-08 | 3.2576e-08 | 3.2597e-08 | 3.2579e-08 | 3.2585e-08 | 3.2577e-08 | 3.2574e-08 | 3.2574e-08 | 3.2574e-08 | 3.2574e-08 | 3.2574e-08 | 3.2574e-08 | 3.2577e-08 | 3.2576e-08 | 3.2576e-08 | 3.255e-08 | 3.2582e-08 | 3.2585e-08 | 3.2585e-08 | 3.2585e-08 | 3.2576e-08 | 3.2576e-08 | 3.2597e-08 | 3.2576e-08 | 3.2585e-08 | 3.2576e-08 | 3.2585e-08 | Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp |
| Fist/regtest-1-4/multipole_dipole.dbg_f.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.386352316921446 | -0.38635231689999999 | 0 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | -0.3863523169 | Fist/regtest-1-4/multipole_dipole.dbg_f.inp |
| Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.386351982869722 | -0.3863519829 | 0 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | -0.3863519829 | Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp |
| Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp | 11 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -0.38754686934573401 | -0.38754686929999999 | 0 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | -0.3875468693 | Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp |
| Fist/regtest-1-4/multipole_dipole.dbg_st.inp | 42 | 1.0e+00 | 1.8e-03 | 5.6e+02 | 0.0000000107 | 1.0655e-08 | 0 | 1.0655e-08 | 1.0655e-08 | 1.0657e-08 | 1.0659e-08 | 1.066e-08 | 1.0659e-08 | 1.0655e-08 | 1.0655e-08 | 1.0655e-08 | 1.0655e-08 | 1.0655e-08 | 1.0655e-08 | 1.0659e-08 | 1.0655e-08 | 1.0655e-08 | 1.0674e-08 | 1.066e-08 | 1.0663e-08 | 1.066e-08 | 1.066e-08 | 1.0655e-08 | 1.0655e-08 | 1.0657e-08 | 1.0655e-08 | 1.066e-08 | 1.0655e-08 | 1.066e-08 | Fist/regtest-1-4/multipole_dipole.dbg_st.inp |
| Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.964925621204285 | -0.96492562120000003 | 0 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp |
| Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp | 11 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -0.964925621217121 | -0.96492562120000003 | 0 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | -0.9649256212 | Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp |
| Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.0264752856214729 | -1.0264752859999999 | 0 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | -1.026475286 | Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp |
| Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp | 42 | 7.0e-03 | 3.6e-04 | 1.9e+01 | 5.7900000000000002e-08 | 5.7912000000000003e-08 | 0 | 5.7912e-08 | 5.7912e-08 | 5.7905e-08 | 5.7912e-08 | 5.7906e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7912e-08 | 5.7933e-08 | 5.7907e-08 | 5.791e-08 | 5.7906e-08 | 5.7907e-08 | 5.7912e-08 | 5.7912e-08 | 5.7905e-08 | 5.7912e-08 | 5.7906e-08 | 5.7912e-08 | 5.7906e-08 | Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp |
| Fist/regtest-1-4/water_atprop_ewald.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375664704477E-02 | 0.0037566470449999999 | 0 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | 0.003756647045 | Fist/regtest-1-4/water_atprop_ewald.inp |
| Fist/regtest-1-4/water_atprop_pme.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | 0.375555760821E-02 | 0.0037555576079999998 | 0 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | 0.003755557608 | Fist/regtest-1-4/water_atprop_pme.inp |
| Fist/regtest-1-4/water_atprop_spme.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.374760458659E-02 | 0.0037476045870000001 | 0 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | Fist/regtest-1-4/water_atprop_spme.inp |
| Fist/regtest-1-4/water_charge_array.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.00039643674836100002 | -0.00039643674840000002 | 0 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | Fist/regtest-1-4/water_charge_array.inp |
| Fist/regtest-1-4/water_charge_array_ewald.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.396497432806E-03 | -0.00039649743279999999 | 0 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | Fist/regtest-1-4/water_charge_array_ewald.inp |
| Fist/regtest-1-4/water_charge_array_pme.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.00039643668510199999 | -0.00039643668510000002 | 0 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | Fist/regtest-1-4/water_charge_array_pme.inp |
| Fist/regtest-1-4/water_charge_no_array.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.00039643674836100002 | -0.00039643674840000002 | 0 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | -0.0003964367484 | Fist/regtest-1-4/water_charge_no_array.inp |
| Fist/regtest-1-4/water_charge_no_array_ewald.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.00039649743280699998 | -0.00039649743279999999 | 0 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | -0.0003964974328 | Fist/regtest-1-4/water_charge_no_array_ewald.inp |
| Fist/regtest-1-4/water_charge_no_array_pme.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.00039643668510199999 | -0.00039643668510000002 | 0 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | -0.0003964366851 | Fist/regtest-1-4/water_charge_no_array_pme.inp |
| Fist/regtest-10/2gly_mtd_dprmsd.inp | 2 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -0.287254064957E+00 | -0.287254065 | 0 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | -0.287254065 | Fist/regtest-10/2gly_mtd_dprmsd.inp |
| Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp | 2 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -0.286918916536E+00 | -0.28691891650000001 | 0 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | -0.2869189165 | Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp |
| Fist/regtest-10/2gly_mtd_rprmsd.inp | 2 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -0.283975150003 | -0.28397515000000001 | 0 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | -0.28397515 | Fist/regtest-10/2gly_mtd_rprmsd.inp |
| Fist/regtest-10/ar3_angvel_zero_000.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.189300330270E-03 | -0.00018930033029999999 | 0 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | -0.0001893003303 | Fist/regtest-10/ar3_angvel_zero_000.inp |
| Fist/regtest-10/ar3_angvel_zero_001.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.281894421237E-03 | -0.00028189442119999999 | 0 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | -0.0002818944212 | Fist/regtest-10/ar3_angvel_zero_001.inp |
| Fist/regtest-10/ar3_angvel_zero_002.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.187969911467E-03 | -0.00018796991150000001 | 0 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | -0.0001879699115 | Fist/regtest-10/ar3_angvel_zero_002.inp |
| Fist/regtest-10/c60_meta_lagr.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.146982914564E+02 | -14.69829146 | 0 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | -14.69829146 | Fist/regtest-10/c60_meta_lagr.inp |
| Fist/regtest-10/c60_pl_pl_angl1_restr.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.148068455776E+02 | -14.806845579999999 | 0 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | -14.80684558 | Fist/regtest-10/c60_pl_pl_angl1_restr.inp |
| Fist/regtest-10/c60_pl_pl_angl2_restr.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.147676373113E+02 | -14.76763731 | 0 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | -14.76763731 | Fist/regtest-10/c60_pl_pl_angl2_restr.inp |
| Fist/regtest-10/nh3-meta-0.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.110355972496E+00 | 0.1103559725 | 0 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | Fist/regtest-10/nh3-meta-0.inp |
| Fist/regtest-10/nh3-meta-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.239548069118E-01 | 0.023954806910000001 | 0 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | 0.02395480691 | Fist/regtest-10/nh3-meta-1.inp |
| Fist/regtest-10/nh3-meta-2.inp | 2 | 2.0e-10 | 0.0e+00 | 2.0e+04 | 0.0064611945330999999 | 0.006461194533 | 0 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | 0.006461194533 | Fist/regtest-10/nh3-meta-2.inp |
| Fist/regtest-10/nh3-meta-3.inp | 2 | 8.0e-12 | 0.0e+00 | 8.0e+02 | 0.256487807803E-02 | 0.0025648780780000002 | 0 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | 0.002564878078 | Fist/regtest-10/nh3-meta-3.inp |
| Fist/regtest-10/nh3-meta-4.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 0.015294452581499999 | 0.015294452579999999 | 0 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | 0.01529445258 | Fist/regtest-10/nh3-meta-4.inp |
| Fist/regtest-10/water_2_angvel_zero_000.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.419276310080E-02 | 0.0041927631010000004 | 0 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | 0.004192763101 | Fist/regtest-10/water_2_angvel_zero_000.inp |
| Fist/regtest-10/water_2_angvel_zero_001.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.434526284501E-02 | 0.0043452628449999996 | 0 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | 0.004345262845 | Fist/regtest-10/water_2_angvel_zero_001.inp |
| Fist/regtest-10/water_2_angvel_zero_002.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.654998307196E-03 | 0.00065499830719999998 | 0 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | 0.0006549983072 | Fist/regtest-10/water_2_angvel_zero_002.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.609208076083E+00 | -0.60920807610000005 | 0 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | -0.6092080761 | Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.532133592588E+00 | -0.53213359260000004 | 0 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | -0.5321335926 | Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.500113893497E+00 | -0.50011389350000002 | 0 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | -0.5001138935 | Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.509272888286E+00 | -0.50927288829999995 | 0 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | -0.5092728883 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.458244617541E+00 | -0.45824461750000001 | 0 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | -0.4582446175 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.505086327342E+00 | -0.50508632730000003 | 0 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.448996689945E+00 | -0.44899668990000002 | 0 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | -0.4489966899 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp |
| Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.505086327342E+00 | -0.50508632730000003 | 0 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | -0.5050863273 | Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.492823650978E+00 | -0.49282365099999997 | 0 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | -0.492823651 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.495791635301E+00 | -0.49579163529999998 | 0 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | -0.4957916353 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.494111874054E+00 | -0.49411187410000001 | 0 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | -0.4941118741 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.484511068410E+00 | -0.48451106840000002 | 0 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | -0.4845110684 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp |
| Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.470407397710E+00 | -0.47040739770000001 | 0 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | -0.4704073977 | Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp |
| Fist/regtest-12/H2O-constr_1_ext.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.215250233163E-04 | -2.1525023319999999e-05 | 0 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | -2.152502332e-05 | Fist/regtest-12/H2O-constr_1_ext.inp |
| Fist/regtest-12/H2O-fixd-rest-2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.113616767819E-02 | 0.0011361676780000001 | 0 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | 0.001136167678 | Fist/regtest-12/H2O-fixd-rest-2.inp |
| Fist/regtest-12/H2O-fixd-rest.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.270339895452E-02 | 0.0027033989550000002 | 0 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | 0.002703398955 | Fist/regtest-12/H2O-fixd-rest.inp |
| Fist/regtest-12/H2O-restraint_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.302410439733E-02 | 0.0030241043969999998 | 0 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | Fist/regtest-12/H2O-restraint_1.inp |
| Fist/regtest-12/H2O-restraint_1_ext.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.302410439733E-02 | 0.0030241043969999998 | 0 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | 0.003024104397 | Fist/regtest-12/H2O-restraint_1_ext.inp |
| Fist/regtest-12/H2O-restraint_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.549027732099E-02 | 0.005490277321 | 0 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | 0.005490277321 | Fist/regtest-12/H2O-restraint_2.inp |
| Fist/regtest-12/H2OFe-5_75-3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.468442186412E+01 | -4.6844218639999999 | 0 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | -4.684421864 | Fist/regtest-12/H2OFe-5_75-3.inp |
| Fist/regtest-12/H2OFe-5_75-4.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.463709905128E+01 | -4.6370990509999999 | 0 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | Fist/regtest-12/H2OFe-5_75-4.inp |
| Fist/regtest-12/H2OFe-5_75-5.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.463709905128E+01 | -4.6370990509999999 | 0 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | -4.637099051 | Fist/regtest-12/H2OFe-5_75-5.inp |
| Fist/regtest-12/H2OFe-5_75-6.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.484120270229E+01 | -4.8412027020000004 | 0 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | -4.841202702 | Fist/regtest-12/H2OFe-5_75-6.inp |
| Fist/regtest-12/H2OFe-5_75-7.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.506501402353E+01 | -5.0650140239999999 | 0 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | -5.065014024 | Fist/regtest-12/H2OFe-5_75-7.inp |
| Fist/regtest-12/Si_tersoff.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.9278652447 | -4.9278652449999996 | 0 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | -4.927865245 | Fist/regtest-12/Si_tersoff.inp |
| Fist/regtest-12/argon_opt_cell.inp | 7 | 2.0e-04 | 3.5e-07 | 5.7e+02 | -0.1961397953 | -0.19613979030000001 | 0 | -0.1961397932 | -0.1961397908 | -0.1961397867 | -0.1961397985 | -0.1961397902 | -0.196139721 | -0.1961397927 | -0.1961398071 | -0.196139801 | -0.1961397977 | -0.1961397882 | -0.1961398282 | -0.1961398427 | -0.1961397985 | -0.1961398176 | -0.1961397764 | -0.196139792 | -0.1961397894 | -0.1961397867 | -0.1961397932 | -0.1961397827 | -0.1961397877 | -0.1961397903 | -0.1961397834 | -0.1961397874 | -0.1961397883 | -0.1961397889 | Fist/regtest-12/argon_opt_cell.inp |
| Fist/regtest-12/argon_opt_cell_ks.inp | 7 | 8.0e-05 | 1.6e-05 | 4.9e+00 | -0.19517552769999999 | -0.19517555170000001 | 0 | -0.1951755555 | -0.1951723632 | -0.1951755534 | -0.1951724767 | -0.1951755492 | -0.1951755973 | -0.1951755647 | -0.1951723517 | -0.1951755611 | -0.1951755524 | -0.1951755615 | -0.1951723657 | -0.1951728814 | -0.1951724767 | -0.1951728373 | -0.1951725653 | -0.1951723734 | -0.195175561 | -0.1951755517 | -0.1951723885 | -0.1951755569 | -0.1951755516 | -0.1951755547 | -0.1951755545 | -0.1951755496 | -0.1951755552 | -0.1951755524 | Fist/regtest-12/argon_opt_cell_ks.inp |
| Fist/regtest-12/argon_opt_cell_md.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.1617110873 | 0.1617110873 | 0 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | 0.1617110873 | Fist/regtest-12/argon_opt_cell_md.inp |
| Fist/regtest-12/bonded-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.163326996014E-02 | 0.00163326996 | 0 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | 0.00163326996 | Fist/regtest-12/bonded-1.inp |
| Fist/regtest-12/bonded-2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.321706670827E+00 | -0.32170667079999998 | 0 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | -0.3217066708 | Fist/regtest-12/bonded-2.inp |
| Fist/regtest-12/bonded-3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.168535489010E-02 | 0.0016853548899999999 | 0 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | 0.00168535489 | Fist/regtest-12/bonded-3.inp |
| Fist/regtest-12/ch4legendre.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.000337730329915 | 0.00033773032990000001 | 0 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | 0.0003377303299 | Fist/regtest-12/ch4legendre.inp |
| Fist/regtest-12/ethene_colv3.inp | 2 | 8.0e-10 | 4.5e-10 | 1.8e+00 | 0.0044422066059699996 | 0.0044422066059999999 | 0 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206608 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | 0.004442206606 | Fist/regtest-12/ethene_colv3.inp |
| Fist/regtest-12/interface.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.582242994901E+00 | -0.58224299489999998 | 0 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | -0.5822429949 | Fist/regtest-12/interface.inp |
| Fist/regtest-12/mfi.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.433855168086E+00 | 0.43385516810000002 | 0 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | 0.4338551681 | Fist/regtest-12/mfi.inp |
| Fist/regtest-12/mfi_geo.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.1229559807 | 0.12295598069999999 | 0 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | 0.1229559807 | Fist/regtest-12/mfi_geo.inp |
| Fist/regtest-12/mfi_geo2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0119785072 | 0.0119785072 | 0 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | 0.0119785072 | Fist/regtest-12/mfi_geo2.inp |
| Fist/regtest-12/mfi_geo3.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0000039863 | 3.9863000000000003e-06 | 0 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | 3.9863e-06 | Fist/regtest-12/mfi_geo3.inp |
| Fist/regtest-12/nh3_4x6_ext.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.448911308961E+00 | -0.44891130899999998 | 0 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | -0.448911309 | Fist/regtest-12/nh3_4x6_ext.inp |
| Fist/regtest-12/nh3_4x6_fixd.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.614486476805E+00 | -0.61448647680000001 | 0 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | -0.6144864768 | Fist/regtest-12/nh3_4x6_fixd.inp |
| Fist/regtest-12/nh3_fixd_x.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.551955955308E+00 | -0.55195595529999997 | 0 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | -0.5519559553 | Fist/regtest-12/nh3_fixd_x.inp |
| Fist/regtest-12/nh3_fixd_xy.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.558215902527E+00 | -0.55821590249999997 | 0 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | -0.5582159025 | Fist/regtest-12/nh3_fixd_xy.inp |
| Fist/regtest-12/nh3_fixd_y.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.546765909699E+00 | -0.54676590970000005 | 0 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | -0.5467659097 | Fist/regtest-12/nh3_fixd_y.inp |
| Fist/regtest-12/nh3_fixd_z.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.558873806830E+00 | -0.55887380679999998 | 0 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | -0.5588738068 | Fist/regtest-12/nh3_fixd_z.inp |
| Fist/regtest-12/nh3_r4x6_ext.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.448319509376E+00 | -0.44831950939999998 | 0 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | -0.4483195094 | Fist/regtest-12/nh3_r4x6_ext.inp |
| Fist/regtest-12/nptf_ortho.inp | 2 | 4.0e-09 | 3.0e-09 | 1.3e+00 | -1.68009364663 | -1.6800936470000001 | 0 | -1.680093648 | -1.680093648 | -1.680093652 | -1.680093648 | -1.680093647 | -1.680093648 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093648 | -1.680093648 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093648 | -1.680093648 | -1.680093648 | -1.680093647 | -1.680093647 | -1.680093652 | -1.680093647 | -1.680093647 | -1.680093647 | -1.680093647 | Fist/regtest-12/nptf_ortho.inp |
| Fist/regtest-12/nptf_ortho_screen.inp | 2 | 8.0e-09 | 3.6e-09 | 2.2e+00 | -1.68087079556 | -1.6808707949999999 | 0 | -1.680870798 | -1.680870798 | -1.680870801 | -1.680870798 | -1.680870795 | -1.680870798 | -1.680870795 | -1.680870795 | -1.680870795 | -1.680870795 | -1.680870795 | -1.680870795 | -1.680870798 | -1.680870798 | -1.680870795 | -1.680870796 | -1.680870795 | -1.680870798 | -1.680870798 | -1.680870798 | -1.680870795 | -1.680870795 | -1.680870801 | -1.680870795 | -1.680870795 | -1.680870795 | -1.680870795 | Fist/regtest-12/nptf_ortho_screen.inp |
| Fist/regtest-12/test_pair.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.138093943980071 | -0.138093944 | 0 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | -0.138093944 | Fist/regtest-12/test_pair.inp |
| Fist/regtest-12/test_ub1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 3.217393655177664 | 3.217393655 | 0 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | 3.217393655 | Fist/regtest-12/test_ub1.inp |
| Fist/regtest-12/test_ub2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2.580760859555949 | 2.5807608599999998 | 0 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | 2.58076086 | Fist/regtest-12/test_ub2.inp |
| Fist/regtest-12/water32_hbonds_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.153983716098E-01 | -0.015398371609999999 | 0 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | -0.01539837161 | Fist/regtest-12/water32_hbonds_3.inp |
| Fist/regtest-12/water32_hbonds_4.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.306067373566E-01 | -0.03060673736 | 0 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | -0.03060673736 | Fist/regtest-12/water32_hbonds_4.inp |
| Fist/regtest-12/water_3_dist_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.146090953012E-03 | -0.00014609095299999999 | 0 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | Fist/regtest-12/water_3_dist_2.inp |
| Fist/regtest-12/water_3_dist_2_restr.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 0.705966204146E-03 | 0.00070596620409999996 | 0 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | 0.0007059662041 | Fist/regtest-12/water_3_dist_2_restr.inp |
| Fist/regtest-12/water_3_dist_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.125671951245E-02 | 0.001256719512 | 0 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | 0.001256719512 | Fist/regtest-12/water_3_dist_3.inp |
| Fist/regtest-12/water_3_dist_inter.inp | 2 | 6.0e-12 | 0.0e+00 | 6.0e+02 | 0.313590831335E-02 | 0.0031359083129999998 | 0 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | 0.003135908313 | Fist/regtest-12/water_3_dist_inter.inp |
| Fist/regtest-12/water_3_dist_inter2.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.00015041643107799999 | -0.0001504164311 | 0 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | -0.0001504164311 | Fist/regtest-12/water_3_dist_inter2.inp |
| Fist/regtest-12/water_3_dist_mix.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.237036295788E-02 | 0.0023703629580000001 | 0 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | 0.002370362958 | Fist/regtest-12/water_3_dist_mix.inp |
| Fist/regtest-12/water_3_dist_startC.inp | 2 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -0.145189973904E-03 | -0.0001451899739 | 0 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | -0.0001451899739 | Fist/regtest-12/water_3_dist_startC.inp |
| Fist/regtest-12/water_3_g3x3_ext.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.385661810330E-02 | 0.003856618103 | 0 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | 0.003856618103 | Fist/regtest-12/water_3_g3x3_ext.inp |
| Fist/regtest-12/water_3_g3x3_fxd.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.151680542408E-03 | -0.00015168054240000001 | 0 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | -0.0001516805424 | Fist/regtest-12/water_3_g3x3_fxd.inp |
| Fist/regtest-12/water_3_rg3x3_ext.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.113447756830E-02 | 0.001134477568 | 0 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | 0.001134477568 | Fist/regtest-12/water_3_rg3x3_ext.inp |
| Fist/regtest-12/water_massive.inp | 2 | 2.0e-09 | 9.3e-10 | 2.1e+00 | -6.4367113013499999 | -6.4367113030000001 | 0 | -6.436711301 | -6.436711301 | -6.436711309 | -6.436711301 | -6.436711303 | -6.436711301 | -6.436711303 | -6.436711303 | -6.436711303 | -6.436711303 | -6.436711303 | -6.436711303 | -6.436711301 | -6.436711301 | -6.436711303 | -6.436711307 | -6.436711303 | -6.436711301 | -6.436711301 | -6.436711301 | -6.436711303 | -6.436711303 | -6.436711309 | -6.436711303 | -6.436711303 | -6.436711303 | -6.436711303 | Fist/regtest-12/water_massive.inp |
| Fist/regtest-13/H2O2_auto_excl.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.344430914415782 | 1.3444309139999999 | 0 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | 1.344430914 | Fist/regtest-13/H2O2_auto_excl.inp |
| Fist/regtest-13/H2O2_topo_excl.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.351188670996930 | 1.3511886710000001 | 0 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | 1.351188671 | Fist/regtest-13/H2O2_topo_excl.inp |
| Fist/regtest-13/Pt_1H2O_eam_tersoff.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.323317211983553 | -0.32331721200000002 | 0 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | -0.323317212 | Fist/regtest-13/Pt_1H2O_eam_tersoff.inp |
| Fist/regtest-13/SF6_auto_excl.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.036554090374405 | 0.03655409037 | 0 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | 0.03655409037 | Fist/regtest-13/SF6_auto_excl.inp |
| Fist/regtest-13/SF6_topo_excl.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.050504879801888 | 0.050504879799999999 | 0 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | 0.0505048798 | Fist/regtest-13/SF6_topo_excl.inp |
| Fist/regtest-13/Si_direct_cell_opt.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -20.281318879181363 | -20.281318880000001 | 0 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | Fist/regtest-13/Si_direct_cell_opt.inp |
| Fist/regtest-13/Si_direct_cell_opt_sym.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -20.281318879182081 | -20.281318880000001 | 0 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | Fist/regtest-13/Si_direct_cell_opt_sym.inp |
| Fist/regtest-13/Si_geo_opt_cell_opt.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -20.281318879181441 | -20.281318880000001 | 0 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | -20.28131888 | Fist/regtest-13/Si_geo_opt_cell_opt.inp |
| Fist/regtest-13/Si_nosym_hexagonal.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -18.375043216690411 | -18.375043219999998 | 0 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | Fist/regtest-13/Si_nosym_hexagonal.inp |
| Fist/regtest-13/Si_nosym_hexagonal_abc.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -18.375043216682144 | -18.375043219999998 | 0 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | Fist/regtest-13/Si_nosym_hexagonal_abc.inp |
| Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -18.375043216681973 | -18.375043219999998 | 0 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | -18.37504322 | Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp |
| Fist/regtest-13/check_ex_14.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.005020140884419 | 0.0050201408840000001 | 0 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | Fist/regtest-13/check_ex_14.inp |
| Fist/regtest-13/pc-222.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.176219641248E+02 | -17.621964120000001 | 0 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | -17.62196412 | Fist/regtest-13/pc-222.inp |
| Fist/regtest-13/si_muc_cell_opt.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -2.722226045365259 | -2.7222260450000002 | 0 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | -2.722226045 | Fist/regtest-13/si_muc_cell_opt.inp |
| Fist/regtest-13/test_ex_14.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.005020140884419 | 0.0050201408840000001 | 0 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | 0.005020140884 | Fist/regtest-13/test_ex_14.inp |
| Fist/regtest-14/11_exvdw_11_exei.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -3.230293212724743 | -3.2302932129999999 | 0 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | Fist/regtest-14/11_exvdw_11_exei.inp |
| Fist/regtest-14/11_exvdw_12_exei.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.750198649929873 | 1.75019865 | 0 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | Fist/regtest-14/11_exvdw_12_exei.inp |
| Fist/regtest-14/12_exvdw_12_exei.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.313453412771051 | 1.313453413 | 0 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | 1.313453413 | Fist/regtest-14/12_exvdw_12_exei.inp |
| Fist/regtest-14/12_exvdw_12_exei_list_1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -3.667038449883563 | -3.6670384500000002 | 0 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | Fist/regtest-14/12_exvdw_12_exei_list_1.inp |
| Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -3.667038449883563 | -3.6670384500000002 | 0 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | -3.66703845 | Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp |
| Fist/regtest-14/12_exvdw_12_exei_list_2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.750198649929873 | 1.75019865 | 0 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | Fist/regtest-14/12_exvdw_12_exei_list_2.inp |
| Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.750198649929873 | 1.75019865 | 0 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | 1.75019865 | Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp |
| Fist/regtest-14/12_exvdw_12_exei_list_empty.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -3.230293212724743 | -3.2302932129999999 | 0 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | -3.230293213 | Fist/regtest-14/12_exvdw_12_exei_list_empty.inp |
| Fist/regtest-14/H2O-1-fues.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.015367750775911 | 0.01536775078 | 0 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | 0.01536775078 | Fist/regtest-14/H2O-1-fues.inp |
| Fist/regtest-14/argon-csvr.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170032262039E+00 | -0.17003226199999999 | 0 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | -0.170032262 | Fist/regtest-14/argon-csvr.inp |
| Fist/regtest-14/argon-gle.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.178882251343E+00 | -0.17888225129999999 | 0 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | -0.1788822513 | Fist/regtest-14/argon-gle.inp |
| Fist/regtest-14/argon-gle_r.inp | 2 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -0.170320310331E+00 | -0.1703203103 | 0 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | -0.1703203103 | Fist/regtest-14/argon-gle_r.inp |
| Fist/regtest-14/argon-nose.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.169562375558E+00 | -0.16956237560000001 | 0 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | -0.1695623756 | Fist/regtest-14/argon-nose.inp |
| Fist/regtest-14/argon-nve.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.174623742212E+00 | -0.17462374219999999 | 0 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | -0.1746237422 | Fist/regtest-14/argon-nve.inp |
| Fist/regtest-14/ignore.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.911636536623E-06 | -9.1163653659999998e-07 | 0 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | -9.116365366e-07 | Fist/regtest-14/ignore.inp |
| Fist/regtest-14/imp_test_11.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.804574647188983 | 0.80457464720000005 | 0 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | Fist/regtest-14/imp_test_11.inp |
| Fist/regtest-14/imp_test_12.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.804574647188983 | 0.80457464720000005 | 0 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | Fist/regtest-14/imp_test_12.inp |
| Fist/regtest-14/imp_test_21.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.804574647188983 | 0.80457464720000005 | 0 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | Fist/regtest-14/imp_test_21.inp |
| Fist/regtest-14/imp_test_22.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.804574647188983 | 0.80457464720000005 | 0 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | 0.8045746472 | Fist/regtest-14/imp_test_22.inp |
| Fist/regtest-14/lamol.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.808816509404E+00 | 0.80881650940000005 | 0 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | 0.8088165094 | Fist/regtest-14/lamol.inp |
| Fist/regtest-14/opbend_test.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 3.691532536434223 | 3.691532536 | 0 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | 3.691532536 | Fist/regtest-14/opbend_test.inp |
| Fist/regtest-14/water_mm3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.003534941656640 | 0.0035349416570000002 | 0 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | 0.003534941657 | Fist/regtest-14/water_mm3.inp |
| Fist/regtest-15/fixed_points.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 17.200199874623529 | 17.200199869999999 | 0 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | 17.20019987 | Fist/regtest-15/fixed_points.inp |
| Fist/regtest-15/metadyn1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.465672945738E-02 | -0.0046567294570000004 | 0 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | -0.004656729457 | Fist/regtest-15/metadyn1.inp |
| Fist/regtest-15/metadyn2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.146726946152E-02 | -0.0014672694620000001 | 0 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | -0.001467269462 | Fist/regtest-15/metadyn2.inp |
| Fist/regtest-15/metadyn3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.465541396806E-02 | -0.0046554139680000002 | 0 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | -0.004655413968 | Fist/regtest-15/metadyn3.inp |
| Fist/regtest-15/metadyn4.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.466434098306E-02 | -0.0046643409830000003 | 0 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | -0.004664340983 | Fist/regtest-15/metadyn4.inp |
| Fist/regtest-15/metadyn5.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.260815657919E-02 | 0.0026081565789999998 | 0 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | 0.002608156579 | Fist/regtest-15/metadyn5.inp |
| Fist/regtest-15/metadyn6.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.000190599068492 | -0.00019059906850000001 | 0 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | -0.0001905990685 | Fist/regtest-15/metadyn6.inp |
| Fist/regtest-15/metadyn7.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.339349055640E-03 | -0.00033934905559999999 | 0 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | -0.0003393490556 | Fist/regtest-15/metadyn7.inp |
| Fist/regtest-15/metadyn8.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.980940093151E-02 | 0.0098094009320000009 | 0 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | 0.009809400932 | Fist/regtest-15/metadyn8.inp |
| Fist/regtest-15/mtd_test0.inp | 2 | 2.0e-10 | 1.3e-10 | 1.5e+00 | -0.0075284445289499997 | -0.0075284445289999996 | 0 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444528 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | -0.007528444529 | Fist/regtest-15/mtd_test0.inp |
| Fist/regtest-15/mtd_test0_cuthill.inp | 2 | 8.0e-10 | 2.3e-10 | 3.5e+00 | -0.0087614863493099999 | -0.0087614863489999997 | 0 | -0.008761486349 | -0.008761486349 | -0.00876148635 | -0.008761486347 | -0.00876148635 | -0.008761486349 | -0.008761486348 | -0.008761486349 | -0.008761486349 | -0.008761486348 | -0.008761486349 | -0.008761486348 | -0.008761486351 | -0.008761486347 | -0.008761486348 | -0.008761486351 | -0.008761486349 | -0.00876148635 | -0.008761486351 | -0.008761486349 | -0.00876148635 | -0.008761486349 | -0.008761486351 | -0.008761486348 | -0.008761486351 | -0.008761486349 | -0.008761486349 | Fist/regtest-15/mtd_test0_cuthill.inp |
| Fist/regtest-15/mtd_test0_cuthillslow.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.0098079474489199993 | -0.0098079474489999995 | 0 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | -0.009807947449 | Fist/regtest-15/mtd_test0_cuthillslow.inp |
| Fist/regtest-15/mtd_test0_hill.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.827793953456E-02 | -0.0082779395350000007 | 0 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | -0.008277939535 | Fist/regtest-15/mtd_test0_hill.inp |
| Fist/regtest-15/mtd_test0_hillslow.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.0097527193334199999 | -0.0097527193330000008 | 0 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | -0.009752719333 | Fist/regtest-15/mtd_test0_hillslow.inp |
| Fist/regtest-16/test_gal19.inp | 11 | 8.0e-12 | 0.0e+00 | 8.0e+02 | -2.717713309171477 | -2.7177133090000001 | 0 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | -2.717713309 | Fist/regtest-16/test_gal19.inp |
| Fist/regtest-16/test_gal21.inp | 11 | 8.0e-12 | 0.0e+00 | 8.0e+02 | -2.729695004946153 | -2.729695005 | 0 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | -2.729695005 | Fist/regtest-16/test_gal21.inp |
| Fist/regtest-16/test_npt_ia.inp | 97 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 3.350000 | 3.3500000000000001 | 0 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | 3.35 | Fist/regtest-16/test_npt_ia.inp |
| Fist/regtest-2/H2O-32_NPT.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.614523994245E+00 | -0.61452399420000003 | 0 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | Fist/regtest-2/H2O-32_NPT.inp |
| Fist/regtest-2/H2O-32_NPT_res_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.597314905695E+00 | -0.59731490570000001 | 0 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | -0.5973149057 | Fist/regtest-2/H2O-32_NPT_res_1.inp |
| Fist/regtest-2/H2O-32_NPT_res_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.588376552563E+00 | -0.58837655259999999 | 0 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | -0.5883765526 | Fist/regtest-2/H2O-32_NPT_res_2.inp |
| Fist/regtest-2/H2O-32_NPT_res_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.601709162862E+00 | -0.60170916289999998 | 0 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | -0.6017091629 | Fist/regtest-2/H2O-32_NPT_res_3.inp |
| Fist/regtest-2/H2O-32_NPT_res_4.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.617383381810E+00 | -0.61738338179999996 | 0 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | -0.6173833818 | Fist/regtest-2/H2O-32_NPT_res_4.inp |
| Fist/regtest-2/H2O-32_NPT_res_5.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.614523994245E+00 | -0.61452399420000003 | 0 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | -0.6145239942 | Fist/regtest-2/H2O-32_NPT_res_5.inp |
| Fist/regtest-2/H2O-32_PME.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.611544181350E+00 | -0.61154418129999999 | 0 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | Fist/regtest-2/H2O-32_PME.inp |
| Fist/regtest-2/H2O-32_SPME.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.611545021294E+00 | -0.61154502129999999 | 0 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | -0.6115450213 | Fist/regtest-2/H2O-32_SPME.inp |
| Fist/regtest-2/H2O-32_SPME_avg2.inp | 32 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.605273198468E+00 | -0.60527319850000005 | 0 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | -0.6052731985 | Fist/regtest-2/H2O-32_SPME_avg2.inp |
| Fist/regtest-2/H2O-32_SPME_fixed.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.624623885392E+00 | -0.62462388540000002 | 0 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | -0.6246238854 | Fist/regtest-2/H2O-32_SPME_fixed.inp |
| Fist/regtest-2/H2O-32_SPME_fixed_clv.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -8.0220274432699995E-05 | -8.0220274430000007e-05 | 0 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | -8.022027443e-05 | Fist/regtest-2/H2O-32_SPME_fixed_clv.inp |
| Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.452324222648E-02 | -0.0045232422260000002 | 0 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | -0.004523242226 | Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp |
| Fist/regtest-2/H2O-32_SPME_fixed_mol.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.629346529701E+00 | -0.62934652970000005 | 0 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | -0.6293465297 | Fist/regtest-2/H2O-32_SPME_fixed_mol.inp |
| Fist/regtest-2/H2O-32_SPME_res_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.600749554011E+00 | -0.60074955399999996 | 0 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | -0.600749554 | Fist/regtest-2/H2O-32_SPME_res_1.inp |
| Fist/regtest-2/H2O-32_SPME_res_2.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -0.58993480332299997 | -0.58993480330000003 | 0 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | -0.5899348033 | Fist/regtest-2/H2O-32_SPME_res_2.inp |
| Fist/regtest-2/H2O-32_SPME_res_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.595881653299E+00 | -0.59588165329999998 | 0 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | -0.5958816533 | Fist/regtest-2/H2O-32_SPME_res_3.inp |
| Fist/regtest-2/H2O-32_SPME_res_4.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.608953026888E+00 | -0.60895302689999997 | 0 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | -0.6089530269 | Fist/regtest-2/H2O-32_SPME_res_4.inp |
| Fist/regtest-2/H2O-32_ewald.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.611543935804E+00 | -0.61154393579999999 | 0 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | -0.6115439358 | Fist/regtest-2/H2O-32_ewald.inp |
| Fist/regtest-2/H2O-ST_debug.inp | 42 | 4.0e-03 | 2.5e-03 | 1.6e+00 | 1.9802000000000001e-06 | 1.9782789999999998e-06 | 0 | 1.978196e-06 | 1.978279e-06 | 1.978279e-06 | 1.978113e-06 | 1.977947e-06 | 1.981839e-06 | 1.983163e-06 | 1.982749e-06 | 1.982998e-06 | 1.982915e-06 | 1.98308e-06 | 1.982749e-06 | 1.981839e-06 | 1.978113e-06 | 1.978196e-06 | 1.982863e-06 | 1.97803e-06 | 1.978444e-06 | 1.978279e-06 | 1.978196e-06 | 1.97803e-06 | 1.978361e-06 | 1.978196e-06 | 1.978279e-06 | 1.978196e-06 | 1.97803e-06 | 1.978279e-06 | Fist/regtest-2/H2O-ST_debug.inp |
| Fist/regtest-2/H2O_cs_intra_debug.inp | 82 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.00000157 | 1.57e-06 | 0 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | 1.57e-06 | Fist/regtest-2/H2O_cs_intra_debug.inp |
| Fist/regtest-2/H2O_cs_intra_geo_opt.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.917699614533378 | -0.91769961450000004 | 0 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | -0.9176996145 | Fist/regtest-2/H2O_cs_intra_geo_opt.inp |
| Fist/regtest-2/nacl_wat.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.911029622425E+01 | -9.1102962240000007 | 0 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | -9.110296224 | Fist/regtest-2/nacl_wat.inp |
| Fist/regtest-2/sod.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.119421504330E+02 | 11.94215043 | 0 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | Fist/regtest-2/sod.inp |
| Fist/regtest-2/sod2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.119421504330E+02 | 11.94215043 | 0 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | 11.94215043 | Fist/regtest-2/sod2.inp |
| Fist/regtest-2/water_IPBV.inp | 2 | 1.0e-09 | 1.0e-09 | 9.7e-01 | -7.7442661855899999 | -7.744266187 | 1 | -7.744266186 | -7.744266186 | -7.744266185 | -7.744266186 | -7.744266187 | -7.744266186 | -7.744266187 | -7.744266187 | -7.744266187 | -7.744266187 | -7.744266187 | -7.744266187 | -7.744266186 | -7.744266186 | -7.744266187 | -7.744266179 | -7.744266187 | -7.744266186 | -7.744266186 | -7.744266186 | -7.744266187 | -7.744266187 | -7.744266185 | -7.744266187 | -7.744266187 | -7.744266187 | -7.744266187 | Fist/regtest-2/water_IPBV.inp |
| Fist/regtest-2/water_IPBV_flex.inp | 2 | 9.0e-10 | 4.7e-10 | 1.9e+00 | -6.42809999235 | -6.4280999950000002 | 0 | -6.428099992 | -6.428099992 | -6.428099996 | -6.428099992 | -6.428099995 | -6.428099992 | -6.428099995 | -6.428099995 | -6.428099995 | -6.428099995 | -6.428099995 | -6.428099995 | -6.428099992 | -6.428099992 | -6.428099995 | -6.428099996 | -6.428099995 | -6.428099992 | -6.428099992 | -6.428099992 | -6.428099995 | -6.428099995 | -6.428099996 | -6.428099995 | -6.428099995 | -6.428099995 | -6.428099995 | Fist/regtest-2/water_IPBV_flex.inp |
| Fist/regtest-3/2d_pot.inp | 25 | 5.0e-03 | 7.9e-06 | 6.3e+02 | -0.3582893449 | -0.3565466437 | 0 | -0.3565466437 | -0.3565466437 | -0.3565462798 | -0.3565466437 | -0.3565460964 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565466437 | -0.3565438153 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565450054 | -0.3565466437 | -0.3565466437 | -0.3565462798 | -0.3565466437 | -0.3565460964 | -0.3565466437 | -0.356547971 | Fist/regtest-3/2d_pot.inp |
| Fist/regtest-3/NaCl-H2O.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.848001875280E+01 | -8.4800187529999995 | 0 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | -8.480018753 | Fist/regtest-3/NaCl-H2O.inp |
| Fist/regtest-3/NaCl.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.754271873807E+02 | -75.427187380000007 | 0 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | -75.42718738 | Fist/regtest-3/NaCl.inp |
| Fist/regtest-3/ace_ala_nme-ambconn.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.1185300850 | -0.11853008499999999 | 0 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | -0.118530085 | Fist/regtest-3/ace_ala_nme-ambconn.inp |
| Fist/regtest-3/ace_ala_nme-amber.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.1090707150 | -0.109070715 | 0 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | -0.109070715 | Fist/regtest-3/ace_ala_nme-amber.inp |
| Fist/regtest-3/ace_ala_nme.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.1185300854 | -0.1185300854 | 0 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | -0.1185300854 | Fist/regtest-3/ace_ala_nme.inp |
| Fist/regtest-3/agpt.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.292077327941E+01 | -2.9207732790000001 | 0 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | -2.920773279 | Fist/regtest-3/agpt.inp |
| Fist/regtest-3/al2o3-res.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.281518554272E+03 | -281.51855430000001 | 0 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | -281.5185543 | Fist/regtest-3/al2o3-res.inp |
| Fist/regtest-3/al2o3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.281494799779E+03 | -281.49479980000001 | 0 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | -281.4947998 | Fist/regtest-3/al2o3.inp |
| Fist/regtest-3/argon.inp | 25 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0001787063 | -0.00017870629999999999 | 0 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | -0.0001787063 | Fist/regtest-3/argon.inp |
| Fist/regtest-3/ch4_no_dihedrals.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.000354701734676 | 0.00035470173470000002 | 0 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | 0.0003547017347 | Fist/regtest-3/ch4_no_dihedrals.inp |
| Fist/regtest-3/cu_eam_0.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.165412608009751 | 0.16541260799999999 | 0 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | 0.165412608 | Fist/regtest-3/cu_eam_0.inp |
| Fist/regtest-3/cu_eam_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.409714991820E+01 | -4.0971499180000004 | 0 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | -4.097149918 | Fist/regtest-3/cu_eam_1.inp |
| Fist/regtest-3/cu_eam_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.409677836585E+01 | -4.0967783659999997 | 0 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | -4.096778366 | Fist/regtest-3/cu_eam_2.inp |
| Fist/regtest-3/cu_eam_3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.089118611086518 | -0.089118611089999994 | 0 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | -0.08911861109 | Fist/regtest-3/cu_eam_3.inp |
| Fist/regtest-3/fli_nopol_small1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2.935980450547099 | 2.9359804509999998 | 0 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | 2.935980451 | Fist/regtest-3/fli_nopol_small1.inp |
| Fist/regtest-3/fli_nopol_small2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.008731955712438 | 0.0087319557120000002 | 0 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | 0.008731955712 | Fist/regtest-3/fli_nopol_small2.inp |
| Fist/regtest-3/fli_nopol_small3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.000003641354401 | 3.6413544010000001e-06 | 0 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | 3.641354401e-06 | Fist/regtest-3/fli_nopol_small3.inp |
| Fist/regtest-3/flibe_nopol.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.112600280917E-01 | 0.011260028090000001 | 0 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | 0.01126002809 | Fist/regtest-3/flibe_nopol.inp |
| Fist/regtest-3/nh3_4x6.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.609069034682E+00 | -0.60906903469999996 | 0 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | -0.6090690347 | Fist/regtest-3/nh3_4x6.inp |
| Fist/regtest-3/nh3_4x6_npt.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -0.612567635316 | -0.61256763530000002 | 0 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | -0.6125676353 | Fist/regtest-3/nh3_4x6_npt.inp |
| Fist/regtest-3/nh3_dist.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.609068776607E+00 | -0.60906877660000003 | 0 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | -0.6090687766 | Fist/regtest-3/nh3_dist.inp |
| Fist/regtest-3/nh3_dist_npt.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -0.61256754941299996 | -0.61256754940000002 | 0 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | -0.6125675494 | Fist/regtest-3/nh3_dist_npt.inp |
| Fist/regtest-3/silicon_cluster.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.0002460043 | -14.000246000000001 | 0 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | -14.000246 | Fist/regtest-3/silicon_cluster.inp |
| Fist/regtest-3/silicon_cluster_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.141634971034E+02 | -14.163497100000001 | 0 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | -14.1634971 | Fist/regtest-3/silicon_cluster_2.inp |
| Fist/regtest-3/silicon_cluster_3.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.5034022524 | -14.503402250000001 | 0 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | -14.50340225 | Fist/regtest-3/silicon_cluster_3.inp |
| Fist/regtest-3/silicon_cluster_4.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.5520435455 | -14.55204355 | 0 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | -14.55204355 | Fist/regtest-3/silicon_cluster_4.inp |
| Fist/regtest-3/silicon_cluster_5.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.5662767168 | -14.566276719999999 | 0 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | -14.56627672 | Fist/regtest-3/silicon_cluster_5.inp |
| Fist/regtest-3/silicon_cluster_6.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.145636857875E+02 | -14.563685789999999 | 0 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | -14.56368579 | Fist/regtest-3/silicon_cluster_6.inp |
| Fist/regtest-3/water_2_TS.inp | 25 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0007023080 | -0.00070230800000000001 | 0 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | -0.000702308 | Fist/regtest-3/water_2_TS.inp |
| Fist/regtest-3/water_2_TS_CG.inp | 25 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0034700359 | -0.0034700359000000001 | 0 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | -0.0034700359 | Fist/regtest-3/water_2_TS_CG.inp |
| Fist/regtest-4/H2O-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712777E-03 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | Fist/regtest-4/H2O-1.inp |
| Fist/regtest-4/H2O-2-mul0.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712777E-03 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | Fist/regtest-4/H2O-2-mul0.inp |
| Fist/regtest-4/H2O-2-multi-pw.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712777E-03 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | Fist/regtest-4/H2O-2-multi-pw.inp |
| Fist/regtest-4/H2O-2-multi.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712777E-03 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | Fist/regtest-4/H2O-2-multi.inp |
| Fist/regtest-4/H2O-2-ovwr.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712777E-03 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | Fist/regtest-4/H2O-2-ovwr.inp |
| Fist/regtest-4/H2O-32_SPME_fp.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.573500908078E+00 | -0.57350090809999998 | 0 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | -0.5735009081 | Fist/regtest-4/H2O-32_SPME_fp.inp |
| Fist/regtest-4/H2O-meta-combine.inp | 2 | 3.5e-02 | 2.4e-02 | 1.4e+00 | 0.00104137484729 | 0.001043126139 | 0 | 0.001043487593 | 0.001043487593 | 0.001017904342 | 0.001043126139 | 0.001031178118 | 0.001043126139 | 0.001043126139 | 0.001043487593 | 0.001043487593 | 0.001043487593 | 0.001043487593 | 0.001043487593 | 0.001043487593 | 0.001043126139 | 0.001043126139 | 0.001037037464 | 0.001031178118 | 0.001031816352 | 0.001031178118 | 0.001031178118 | 0.001043126139 | 0.001043126139 | 0.001031178118 | 0.001043126139 | 0.001031178118 | 0.001043126139 | 0.001051033589 | Fist/regtest-4/H2O-meta-combine.inp |
| Fist/regtest-4/H2O-restraint.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.160734238008E-02 | 0.0016073423800000001 | 0 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | 0.00160734238 | Fist/regtest-4/H2O-restraint.inp |
| Fist/regtest-4/H2O-restraint_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.200251478411E-03 | 0.00020025147840000001 | 0 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | 0.0002002514784 | Fist/regtest-4/H2O-restraint_2.inp |
| Fist/regtest-4/H2O-restraint_2r.inp | 2 | 9.0e-12 | 0.0e+00 | 9.0e+02 | 0.232271778520E-03 | 0.00023227177849999999 | 0 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | 0.0002322717785 | Fist/regtest-4/H2O-restraint_2r.inp |
| Fist/regtest-4/H2O-restraint_3x3.inp | 2 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 0.769155421056E-03 | 0.00076915542110000002 | 0 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | 0.0007691554211 | Fist/regtest-4/H2O-restraint_3x3.inp |
| Fist/regtest-4/acn.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.188181595734E+00 | -0.18818159570000001 | 0 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | -0.1881815957 | Fist/regtest-4/acn.inp |
| Fist/regtest-4/acn_respa.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.161228239673E+00 | -0.1612282397 | 0 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | -0.1612282397 | Fist/regtest-4/acn_respa.inp |
| Fist/regtest-4/cycbut.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.146699955633E+00 | 0.14669995559999999 | 0 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | 0.1466999556 | Fist/regtest-4/cycbut.inp |
| Fist/regtest-4/cyhex.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.334467445119E-01 | 0.033446744510000001 | 0 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | 0.03344674451 | Fist/regtest-4/cyhex.inp |
| Fist/regtest-4/ethene-ck-restraint.inp | 2 | 7.0e-12 | 0.0e+00 | 7.0e+02 | 0.00080042617086399995 | 0.00080042617090000001 | 0 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | Fist/regtest-4/ethene-ck-restraint.inp |
| Fist/regtest-4/ethene-no-restraint.inp | 2 | 7.0e-12 | 0.0e+00 | 7.0e+02 | 0.00080042617086399995 | 0.00080042617090000001 | 0 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | 0.0008004261709 | Fist/regtest-4/ethene-no-restraint.inp |
| Fist/regtest-4/ethene-restraint.inp | 2 | 1.0e-10 | 0.0e+00 | 1.0e+04 | 0.00081393113312400005 | 0.00081393113310000004 | 0 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | Fist/regtest-4/ethene-restraint.inp |
| Fist/regtest-4/ethene-restraint2.inp | 2 | 1.0e-10 | 0.0e+00 | 1.0e+04 | 0.813931133125E-03 | 0.00081393113310000004 | 0 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | 0.0008139311331 | Fist/regtest-4/ethene-restraint2.inp |
| Fist/regtest-4/ethene_colv0.inp | 2 | 8.0e-10 | 1.5e-10 | 5.2e+00 | 0.0064638931085700003 | 0.0064638931090000001 | 0 | 0.006463893109 | 0.006463893109 | 0.006463893108 | 0.006463893109 | 0.006463893108 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893108 | 0.006463893109 | 0.006463893109 | 0.006463893109 | 0.006463893108 | 0.006463893109 | 0.006463893108 | 0.006463893109 | 0.006463893109 | Fist/regtest-4/ethene_colv0.inp |
| Fist/regtest-4/ethene_colv1.inp | 2 | 8.0e-10 | 0.0e+00 | 8.0e+04 | 0.0064656266809200004 | 0.0064656266809999998 | 0 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | Fist/regtest-4/ethene_colv1.inp |
| Fist/regtest-4/ethene_colv1_growth.inp | 2 | 7.0e-10 | 0.0e+00 | 7.0e+04 | 0.0124972876295 | 0.012497287629999999 | 0 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | 0.01249728763 | Fist/regtest-4/ethene_colv1_growth.inp |
| Fist/regtest-4/ethene_colv1_growth_lim.inp | 2 | 8.0e-10 | 1.1e-10 | 7.0e+00 | 0.0087716206527799993 | 0.0087716206530000004 | 0 | 0.008771620653 | 0.008771620653 | 0.008771620652 | 0.008771620653 | 0.008771620652 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620652 | 0.008771620653 | 0.008771620653 | 0.008771620653 | 0.008771620652 | 0.008771620653 | 0.008771620652 | 0.008771620653 | 0.008771620653 | Fist/regtest-4/ethene_colv1_growth_lim.inp |
| Fist/regtest-4/ethene_colv1_npt.inp | 2 | 4.0e-09 | 2.9e-09 | 1.4e+00 | 0.00171895688846 | 0.0017189568879999999 | 0 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956893 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | 0.001718956888 | Fist/regtest-4/ethene_colv1_npt.inp |
| Fist/regtest-4/ethene_colv2.inp | 2 | 3.0e-10 | 0.0e+00 | 3.0e+04 | 0.017674386846599999 | 0.017674386850000001 | 0 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | Fist/regtest-4/ethene_colv2.inp |
| Fist/regtest-4/ethene_colv2_npt.inp | 2 | 3.0e-09 | 1.0e-09 | 2.9e+00 | 0.0039278397253399997 | 0.0039278397249999999 | 0 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839729 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | 0.003927839725 | Fist/regtest-4/ethene_colv2_npt.inp |
| Fist/regtest-4/gly_amber.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.734794690516E-02 | -0.0073479469049999996 | 0 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | -0.007347946905 | Fist/regtest-4/gly_amber.inp |
| Fist/regtest-4/h2o2_amber.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.379102174525E-01 | 0.037910217449999999 | 0 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | 0.03791021745 | Fist/regtest-4/h2o2_amber.inp |
| Fist/regtest-4/lewis.inp | 11 | 7.0e-10 | 0.0e+00 | 7.0e+04 | -25.423499443424980 | -25.423499440000001 | 0 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | -25.42349944 | Fist/regtest-4/lewis.inp |
| Fist/regtest-4/loop.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.110975214201E+01 | -1.1097521420000001 | 0 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | -1.109752142 | Fist/regtest-4/loop.inp |
| Fist/regtest-4/mol_amber.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.785339124023E-02 | -0.0078533912400000003 | 0 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | -0.00785339124 | Fist/regtest-4/mol_amber.inp |
| Fist/regtest-4/nh3-meta-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.110355972496E+00 | 0.1103559725 | 0 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | Fist/regtest-4/nh3-meta-1.inp |
| Fist/regtest-4/nh3-meta-2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.103662033913E+00 | 0.10366203390000001 | 0 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | 0.1036620339 | Fist/regtest-4/nh3-meta-2.inp |
| Fist/regtest-4/nh3-meta-walks_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.709668226001E-03 | 0.00070966822599999996 | 0 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | 0.000709668226 | Fist/regtest-4/nh3-meta-walks_1.inp |
| Fist/regtest-4/nh3-meta-walks_1r.inp | 2 | 4.0e-12 | 0.0e+00 | 4.0e+02 | 0.0095586840152099995 | 0.0095586840150000008 | 0 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | 0.009558684015 | Fist/regtest-4/nh3-meta-walks_1r.inp |
| Fist/regtest-4/nh3-meta-walks_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.116427166940E-01 | 0.011642716690000001 | 0 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | 0.01164271669 | Fist/regtest-4/nh3-meta-walks_2.inp |
| Fist/regtest-4/nh3-meta-walks_2r.inp | 2 | 7.0e-10 | 0.0e+00 | 7.0e+04 | 0.014663352649999999 | 0.014663352649999999 | 0 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | 0.01466335265 | Fist/regtest-4/nh3-meta-walks_2r.inp |
| Fist/regtest-4/nh3-restraint-fixd-2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0010863072 | 0.0010863072 | 0 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | 0.0010863072 | Fist/regtest-4/nh3-restraint-fixd-2.inp |
| Fist/regtest-4/nh3-restraint-fixd.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.276479131856E-02 | 0.002764791319 | 0 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | 0.002764791319 | Fist/regtest-4/nh3-restraint-fixd.inp |
| Fist/regtest-4/nh3-restraint4x6.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.503664372190E-02 | 0.0050366437220000001 | 0 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | 0.005036643722 | Fist/regtest-4/nh3-restraint4x6.inp |
| Fist/regtest-4/nh3_bfgs.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0000637288 | -6.3728799999999999e-05 | 0 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | -6.37288e-05 | Fist/regtest-4/nh3_bfgs.inp |
| Fist/regtest-4/nh3_bfgs_r.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0000637306 | -6.3730600000000003e-05 | 0 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | -6.37306e-05 | Fist/regtest-4/nh3_bfgs_r.inp |
| Fist/regtest-4/nh3_wat-restraint-fixd-3.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0061030813 | -0.0061030813000000003 | 0 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | -0.0061030813 | Fist/regtest-4/nh3_wat-restraint-fixd-3.inp |
| Fist/regtest-4/nh3_wat-restraint-fixd-4.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0061030820 | -0.0061030820000000001 | 0 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | -0.006103082 | Fist/regtest-4/nh3_wat-restraint-fixd-4.inp |
| Fist/regtest-4/pentadiene.inp | 2 | 6.0e-12 | 0.0e+00 | 6.0e+02 | 0.347129306924E-01 | 0.034712930689999998 | 0 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | 0.03471293069 | Fist/regtest-4/pentadiene.inp |
| Fist/regtest-5-vib/N3dye_geoopt.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.5616272352 | 0.56162723520000002 | 0 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | 0.5616272352 | Fist/regtest-5-vib/N3dye_geoopt.inp |
| Fist/regtest-5-vib/N3dye_vib_bfgs.inp | 18 | 1.0e-03 | 9.5e-04 | 1.1e+00 | 1503.8296069999999 | 1505.2524189999999 | 0 | 1505.256951 | 1505.249923 | 1503.827934 | 1505.257578 | 1505.253009 | 1505.250823 | 1505.252135 | 1505.255659 | 1505.25078 | 1505.262159 | 1505.252035 | 1503.826053 | 1505.249514 | 1505.257578 | 1505.25125 | 1505.256274 | 1505.256252 | 1505.254704 | 1503.830864 | 1503.829559 | 1505.252419 | 1505.259222 | 1503.830356 | 1505.250885 | 1505.257529 | 1505.257713 | 1505.256698 | Fist/regtest-5-vib/N3dye_vib_bfgs.inp |
| Fist/regtest-5-vib/N3dye_vib_bfgs2.inp | 18 | 2.0e-08 | 8.7e-09 | 2.3e+00 | 1721.1518249999999 | 1721.1518269999999 | 0 | 1721.151824 | 1721.15184 | 1721.151829 | 1721.151823 | 1721.151834 | 1721.151838 | 1721.151835 | 1721.151827 | 1721.151838 | 1721.151812 | 1721.151835 | 1721.151833 | 1721.151841 | 1721.151823 | 1721.151837 | 1721.151826 | 1721.151827 | 1721.151829 | 1721.151824 | 1721.151826 | 1721.151835 | 1721.151819 | 1721.151824 | 1721.151837 | 1721.151823 | 1721.151822 | 1721.151826 | Fist/regtest-5-vib/N3dye_vib_bfgs2.inp |
| Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1434.154489 | 1434.154489 | 0 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | 1434.154489 | Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1720.504999 | 1720.504999 | 0 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | 1720.504999 | Fist/regtest-5-vib/N3dye_vib_restart_vec.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1434.156631 | 1434.1566310000001 | 0 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | 1434.156631 | Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1720.504985 | 1720.504985 | 0 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | 1720.504985 | Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp |
| Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp | 18 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1720.506967 | 1720.506967 | 0 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | 1720.506967 | Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp |
| Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp | 21 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 57.938395 | 57.938395 | 0 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | 57.938395 | Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp |
| Fist/regtest-5-vib/wat_freq.inp | 8 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1736.710173 | 1736.7101729999999 | 0 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | Fist/regtest-5-vib/wat_freq.inp |
| Fist/regtest-5-vib/wat_freq_freeze.inp | 8 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -37.593284 | -37.593283999999997 | 0 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | -37.593284 | Fist/regtest-5-vib/wat_freq_freeze.inp |
| Fist/regtest-5-vib/wat_freq_norot.inp | 8 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1736.710173 | 1736.7101729999999 | 0 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | 1736.710173 | Fist/regtest-5-vib/wat_freq_norot.inp |
| Fist/regtest-5-vib/wat_md_vib_init.inp | 70 | 1.0e-01 | 9.5e-03 | 1.0e+01 | 165.644 | 167.18233900000001 | 0 | 167.182339 | 167.182339 | 165.643771 | 167.182339 | 167.182351 | 167.182339 | 167.182339 | 165.589698 | 165.589698 | 165.589698 | 165.589698 | 165.643778 | 167.182339 | 167.182339 | 167.182339 | 167.182346 | 167.182351 | 167.18235 | 165.643771 | 165.643771 | 167.182339 | 167.182339 | 165.643771 | 167.182339 | 167.182351 | 167.182339 | 167.18234 | Fist/regtest-5-vib/wat_md_vib_init.inp |
| Fist/regtest-5/H2O-1-GENPOT-2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712778E-03 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | Fist/regtest-5/H2O-1-GENPOT-2.inp |
| Fist/regtest-5/H2O-1-GENPOT.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.170754712778E-03 | -0.0001707547128 | 0 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | -0.0001707547128 | Fist/regtest-5/H2O-1-GENPOT.inp |
| Fist/regtest-5/H2OFe-5_75.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.464085736111E+01 | -4.6408573610000001 | 0 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | -4.640857361 | Fist/regtest-5/H2OFe-5_75.inp |
| Fist/regtest-5/I3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.130398739829E+02 | 13.039873979999999 | 0 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | 13.03987398 | Fist/regtest-5/I3.inp |
| Fist/regtest-5/JAC.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -123.353543684 | -123.3535437 | 0 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | Fist/regtest-5/JAC.inp |
| Fist/regtest-5/JAC_gen.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -125.33168188099999 | -125.33168190000001 | 0 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | -125.3316819 | Fist/regtest-5/JAC_gen.inp |
| Fist/regtest-5/JAC_us.inp | 2 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -123.302841454 | -123.3028415 | 0 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | -123.3028415 | Fist/regtest-5/JAC_us.inp |
| Fist/regtest-5/arginine.inp | 2 | 4.0e-11 | 0.0e+00 | 4.0e+03 | 0.10945072437 | 0.1094507244 | 0 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | 0.1094507244 | Fist/regtest-5/arginine.inp |
| Fist/regtest-5/arginine0.inp | 2 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.115267385339E+00 | 0.1152673853 | 0 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | Fist/regtest-5/arginine0.inp |
| Fist/regtest-5/arginine_crossC.inp | 2 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.115267385339E+00 | 0.1152673853 | 0 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | 0.1152673853 | Fist/regtest-5/arginine_crossC.inp |
| Fist/regtest-5/argon_GENPOT.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.211229954170E+00 | -0.21122995419999999 | 0 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | -0.2112299542 | Fist/regtest-5/argon_GENPOT.inp |
| Fist/regtest-5/argon_GENPOT_fcc-ql.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.737253314905E+00 | 0.73725331490000001 | 0 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | 0.7372533149 | Fist/regtest-5/argon_GENPOT_fcc-ql.inp |
| Fist/regtest-5/liquid.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.857747949868E+02 | -85.774794990000004 | 0 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | -85.77479499 | Fist/regtest-5/liquid.inp |
| Fist/regtest-5/phenobenz.inp | 2 | 1.0e-10 | 0.0e+00 | 1.0e+04 | 0.21873884825500001 | 0.21873884830000001 | 0 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | 0.2187388483 | Fist/regtest-5/phenobenz.inp |
| Fist/regtest-5/wat125.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.201482786158E+01 | -2.0148278620000002 | 0 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | -2.014827862 | Fist/regtest-5/wat125.inp |
| Fist/regtest-5/wat125_Tanneal.inp | 70 | 1.0e-02 | 0.0e+00 | 1.0e+12 | 125.767 | 125.76665800000001 | 0 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | 125.766658 | Fist/regtest-5/wat125_Tanneal.inp |
| Fist/regtest-5/wat125_Tanneal_restart.inp | 70 | 1.0e-02 | 0.0e+00 | 1.0e+12 | 443.013 | 443.01311700000002 | 0 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | 443.013117 | Fist/regtest-5/wat125_Tanneal_restart.inp |
| Fist/regtest-5/water_reord.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.183700943310E-02 | 0.0018370094329999999 | 0 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | 0.001837009433 | Fist/regtest-5/water_reord.inp |
| Fist/regtest-5/water_tip4p.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.111390529409E-01 | -0.01113905294 | 0 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | -0.01113905294 | Fist/regtest-5/water_tip4p.inp |
| Fist/regtest-6/C_tersoff.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.971545611681E+02 | -97.154561169999994 | 0 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | -97.15456117 | Fist/regtest-6/C_tersoff.inp |
| Fist/regtest-6/H2O-32_PME_distr.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.611544181350E+00 | -0.61154418129999999 | 0 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | -0.6115441813 | Fist/regtest-6/H2O-32_PME_distr.inp |
| Fist/regtest-6/JAC_distr.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -123.353543684 | -123.3535437 | 0 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | -123.3535437 | Fist/regtest-6/JAC_distr.inp |
| Fist/regtest-6/NaCl_fe.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.127003379061E+01 | 1.2700337909999999 | 0 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | 1.270033791 | Fist/regtest-6/NaCl_fe.inp |
| Fist/regtest-6/SiH_tersoff.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.343343965527E+01 | -3.4334396549999999 | 0 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | -3.433439655 | Fist/regtest-6/SiH_tersoff.inp |
| Fist/regtest-6/Si_tersoff.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.441068723056E+01 | -4.4106872309999998 | 0 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | Fist/regtest-6/Si_tersoff.inp |
| Fist/regtest-6/Si_tersoff_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.168775130786E+01 | -1.687751308 | 0 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | -1.687751308 | Fist/regtest-6/Si_tersoff_2.inp |
| Fist/regtest-6/Si_tersoff_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.759727944846E+01 | -7.5972794480000001 | 0 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | -7.597279448 | Fist/regtest-6/Si_tersoff_3.inp |
| Fist/regtest-6/Si_tersoff_rcut.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.441068723056E+01 | -4.4106872309999998 | 0 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | -4.410687231 | Fist/regtest-6/Si_tersoff_rcut.inp |
| Fist/regtest-6/argon_ext.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.184419373617E-01 | 0.018441937360000001 | 0 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | 0.01844193736 | Fist/regtest-6/argon_ext.inp |
| Fist/regtest-6/cf_genpot.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.437747928494E+00 | -0.43774792849999999 | 0 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | -0.4377479285 | Fist/regtest-6/cf_genpot.inp |
| Fist/regtest-6/cubane_0.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.1143720633 | 0.11437206329999999 | 0 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | Fist/regtest-6/cubane_0.inp |
| Fist/regtest-6/cubane_15.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.1143720633 | 0.11437206329999999 | 0 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | 0.1143720633 | Fist/regtest-6/cubane_15.inp |
| Fist/regtest-6/ethene_colv1_g.inp | 2 | 8.0e-10 | 0.0e+00 | 8.0e+04 | 0.0064656266809200004 | 0.0064656266809999998 | 0 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | 0.006465626681 | Fist/regtest-6/ethene_colv1_g.inp |
| Fist/regtest-6/ethene_colv2_g.inp | 2 | 3.0e-10 | 0.0e+00 | 3.0e+04 | 0.017674386846599999 | 0.017674386850000001 | 0 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | 0.01767438685 | Fist/regtest-6/ethene_colv2_g.inp |
| Fist/regtest-6/extern_pot-test-01.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.237349831229E+01 | -2.3734983120000002 | 0 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | Fist/regtest-6/extern_pot-test-01.inp |
| Fist/regtest-6/extern_pot-test-02.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.237349831229E+01 | -2.3734983120000002 | 0 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | Fist/regtest-6/extern_pot-test-02.inp |
| Fist/regtest-6/extern_pot-test-03.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.237349831229E+01 | -2.3734983120000002 | 0 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | -2.373498312 | Fist/regtest-6/extern_pot-test-03.inp |
| Fist/regtest-6/nh3-meta-1_g.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.110355972496E+00 | 0.1103559725 | 0 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | 0.1103559725 | Fist/regtest-6/nh3-meta-1_g.inp |
| Fist/regtest-6/siepmann_sprik_H3O.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.559829150856E-01 | -0.055982915090000002 | 0 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | -0.05598291509 | Fist/regtest-6/siepmann_sprik_H3O.inp |
| Fist/regtest-6/siepmann_sprik_O.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.576203680700E-01 | -0.057620368069999997 | 0 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | -0.05762036807 | Fist/regtest-6/siepmann_sprik_O.inp |
| Fist/regtest-6/siepmann_sprik_OH.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.075739572366600005 | -0.075739572369999994 | 0 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | -0.07573957237 | Fist/regtest-6/siepmann_sprik_OH.inp |
| Fist/regtest-6/siepmann_sprik_fcc.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.561022623398E-02 | -0.0056102262340000002 | 0 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | -0.005610226234 | Fist/regtest-6/siepmann_sprik_fcc.inp |
| Fist/regtest-6/siepmann_sprik_top.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.138487875314E-01 | -0.01384878753 | 0 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | -0.01384878753 | Fist/regtest-6/siepmann_sprik_top.inp |
| Fist/regtest-6/tabpot_cgo-cgo.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 1.822518208510981 | 1.8225182090000001 | 0 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | 1.822518209 | Fist/regtest-6/tabpot_cgo-cgo.inp |
| Fist/regtest-6/tabpot_cgo-res.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -6.383543979427067 | -6.3835439789999997 | 0 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | -6.383543979 | Fist/regtest-6/tabpot_cgo-res.inp |
| Fist/regtest-6/tabpot_res-res.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 2.364469115541450 | 2.364469116 | 0 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | 2.364469116 | Fist/regtest-6/tabpot_res-res.inp |
| Fist/regtest-6/tabpot_total.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -2.196556655374748 | -2.1965566550000002 | 0 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | -2.196556655 | Fist/regtest-6/tabpot_total.inp |
| Fist/regtest-6/uo2_buckmorse_nve.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.507683890563E+02 | -50.768389059999997 | 0 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | -50.76838906 | Fist/regtest-6/uo2_buckmorse_nve.inp |
| Fist/regtest-6/water_3_ddist.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.124331490580E-01 | 0.012433149060000001 | 0 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | Fist/regtest-6/water_3_ddist.inp |
| Fist/regtest-6/water_3_ddist_g.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.124331490580E-01 | 0.012433149060000001 | 0 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | 0.01243314906 | Fist/regtest-6/water_3_ddist_g.inp |
| Fist/regtest-6/water_3_dist_centers.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.123695356882E-03 | 0.00012369535690000001 | 0 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | 0.0001236953569 | Fist/regtest-6/water_3_dist_centers.inp |
| Fist/regtest-6/water_3_dist_centers2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.111776817045E-02 | 0.0011177681700000001 | 0 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | 0.00111776817 | Fist/regtest-6/water_3_dist_centers2.inp |
| Fist/regtest-6/water_3_dist_centers3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.396688628991E-02 | 0.0039668862899999999 | 0 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | 0.00396688629 | Fist/regtest-6/water_3_dist_centers3.inp |
| Fist/regtest-6/water_3_dist_g.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.146090953012E-03 | -0.00014609095299999999 | 0 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | -0.000146090953 | Fist/regtest-6/water_3_dist_g.inp |
| Fist/regtest-6/water_3_dist_xyz.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.367836190353E-03 | 0.00036783619039999999 | 0 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | 0.0003678361904 | Fist/regtest-6/water_3_dist_xyz.inp |
| Fist/regtest-7-1/UO2-2x2x2-conn_user.inp | 47 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | Fist/regtest-7-1/UO2-2x2x2-conn_user.inp |
| Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.774510363915E+02 | -77.451036389999999 | 0 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-0.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -77.461096471996356 | -77.461096470000001 | 0 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | Fist/regtest-7-1/UO2-2x2x2-coord-0.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-1.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -77.461096471996356 | -77.461096470000001 | 0 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | Fist/regtest-7-1/UO2-2x2x2-coord-1.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.461096471996385 | -77.461096470000001 | 0 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | Fist/regtest-7-1/UO2-2x2x2-coord-2.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.461096471996257 | -77.461096470000001 | 0 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | -77.46109647 | Fist/regtest-7-1/UO2-2x2x2-coord-3.inp |
| Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp | 11 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -77.461096482422832 | -77.461096479999995 | 0 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp |
| Fist/regtest-7-1/UO2-4x4x4-autofit.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -948.24095020004961 | -948.24095020000004 | 0 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | -948.2409502 | Fist/regtest-7-1/UO2-4x4x4-autofit.inp |
| Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp | 42 | 3.0e+00 | 4.9e+00 | 6.1e-01 | 4.6877e-06 | 2.313886e-06 | 9 | 2.294806e-06 | 2.266608e-06 | 2.266652e-06 | 2.502559e-06 | 2.313839e-06 | 1.3573059e-05 | 1.3722681e-05 | 1.3619429e-05 | 1.3506966e-05 | 1.3572384e-05 | 1.3600772e-05 | 1.3460346e-05 | 1.3573059e-05 | 2.502559e-06 | 2.313886e-06 | 1.3572708e-05 | 2.332589e-06 | 2.285357e-06 | 2.29485e-06 | 2.276051e-06 | 2.304299e-06 | 2.380243e-06 | 2.275678e-06 | 2.304299e-06 | 2.2855e-06 | 2.294853e-06 | 2.21947e-06 | Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp |
| Fist/regtest-7-1/uo2_nvt-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.148187064345E+02 | -14.818706430000001 | 0 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | -14.81870643 | Fist/regtest-7-1/uo2_nvt-1.inp |
| Fist/regtest-7-1/uo2_nvt.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.148123953364E+02 | -14.81239534 | 0 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | -14.81239534 | Fist/regtest-7-1/uo2_nvt.inp |
| Fist/regtest-7-1/uo2_nvt_0.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.400382176035E+00 | -0.40038217599999998 | 0 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | -0.400382176 | Fist/regtest-7-1/uo2_nvt_0.inp |
| Fist/regtest-7-1/uo2_nvt_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.709095213213E+01 | -7.090952132 | 0 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | -7.090952132 | Fist/regtest-7-1/uo2_nvt_1.inp |
| Fist/regtest-7-1/uo2_nvt_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.708697516574E+01 | -7.0869751660000002 | 0 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | -7.086975166 | Fist/regtest-7-1/uo2_nvt_2.inp |
| Fist/regtest-7-1/uo2_nvt_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.707933127356E+01 | -7.0793312740000003 | 0 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | -7.079331274 | Fist/regtest-7-1/uo2_nvt_3.inp |
| Fist/regtest-7-1/uo2_nvt_4.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.708325654905E+01 | -7.0832565489999997 | 0 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | -7.083256549 | Fist/regtest-7-1/uo2_nvt_4.inp |
| Fist/regtest-7-1/uo2_shell_npe_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118520483143E+03 | -118.52048310000001 | 0 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | -118.5204831 | Fist/regtest-7-1/uo2_shell_npe_1.inp |
| Fist/regtest-7-1/uo2_shell_npe_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118483192177E+03 | -118.4831922 | 0 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | -118.4831922 | Fist/regtest-7-1/uo2_shell_npe_2.inp |
| Fist/regtest-7-1/uo2_shell_npe_2res.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118447611436E+03 | -118.4476114 | 0 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | -118.4476114 | Fist/regtest-7-1/uo2_shell_npe_2res.inp |
| Fist/regtest-7-1/uo2_shell_npe_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118512674801E+03 | -118.5126748 | 0 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | -118.5126748 | Fist/regtest-7-1/uo2_shell_npe_3.inp |
| Fist/regtest-7-1/uo2_shell_npe_4.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118512945670E+03 | -118.5129457 | 0 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | -118.5129457 | Fist/regtest-7-1/uo2_shell_npe_4.inp |
| Fist/regtest-7-1/uo2_shell_npe_5.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118481755547E+03 | -118.48175550000001 | 0 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | -118.4817555 | Fist/regtest-7-1/uo2_shell_npe_5.inp |
| Fist/regtest-7-1/uo2_shell_npe_6.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118483273824E+03 | -118.48327380000001 | 0 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | -118.4832738 | Fist/regtest-7-1/uo2_shell_npe_6.inp |
| Fist/regtest-7-1/uo2_shell_npt300.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118480543474E+03 | -118.4805435 | 0 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | -118.4805435 | Fist/regtest-7-1/uo2_shell_npt300.inp |
| Fist/regtest-7-1/uo2_shell_npt_dsc.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118068236454E+03 | -118.0682365 | 0 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | -118.0682365 | Fist/regtest-7-1/uo2_shell_npt_dsc.inp |
| Fist/regtest-7-1/uo2_shell_npt_msd.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118500766505E+03 | -118.5007665 | 0 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | -118.5007665 | Fist/regtest-7-1/uo2_shell_npt_msd.inp |
| Fist/regtest-7-1/uo2_shell_npt_vdt.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118264970082E+03 | -118.2649701 | 0 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | -118.2649701 | Fist/regtest-7-1/uo2_shell_npt_vdt.inp |
| Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.117998080269E+03 | -117.9980803 | 0 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | -117.9980803 | Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp |
| Fist/regtest-7-1/uo2_shell_npti.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118479980258E+03 | -118.47998029999999 | 0 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | -118.4799803 | Fist/regtest-7-1/uo2_shell_npti.inp |
| Fist/regtest-7-1/uo2_shell_npti_b.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118474601750E+03 | -118.4746018 | 0 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | -118.4746018 | Fist/regtest-7-1/uo2_shell_npti_b.inp |
| Fist/regtest-7-1/uo2_shell_nve.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118520798627E+03 | -118.52079860000001 | 0 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | -118.5207986 | Fist/regtest-7-1/uo2_shell_nve.inp |
| Fist/regtest-7-1/uo2_shell_nve_cascade.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118497693908E+03 | -118.4976939 | 0 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | -118.4976939 | Fist/regtest-7-1/uo2_shell_nve_cascade.inp |
| Fist/regtest-7-1/uo2_shell_nve_dsc.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.117674397581E+03 | -117.67439760000001 | 0 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | -117.6743976 | Fist/regtest-7-1/uo2_shell_nve_dsc.inp |
| Fist/regtest-7-1/uo2_shell_nve_r.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118527186788E+03 | -118.5271868 | 0 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | -118.5271868 | Fist/regtest-7-1/uo2_shell_nve_r.inp |
| Fist/regtest-7-1/uo2_shell_nve_shnose.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118486599707E+03 | -118.4865997 | 0 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | -118.4865997 | Fist/regtest-7-1/uo2_shell_nve_shnose.inp |
| Fist/regtest-7-1/uo2_shell_nve_vdt.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118528714746E+03 | -118.52871469999999 | 0 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | -118.5287147 | Fist/regtest-7-1/uo2_shell_nve_vdt.inp |
| Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118525319398E+03 | -118.5253194 | 0 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | -118.5253194 | Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp |
| Fist/regtest-7-1/uo2_shell_nve_zbl.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118482304333E+03 | -118.4823043 | 0 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | -118.4823043 | Fist/regtest-7-1/uo2_shell_nve_zbl.inp |
| Fist/regtest-7-1/uo2_shell_nvt.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118491617892E+03 | -118.49161789999999 | 0 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | Fist/regtest-7-1/uo2_shell_nvt.inp |
| Fist/regtest-7-1/uo2_shell_nvt_res.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118452233677E+03 | -118.45223369999999 | 0 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | -118.4522337 | Fist/regtest-7-1/uo2_shell_nvt_res.inp |
| Fist/regtest-7-1/uo2_shell_nvt_res_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118456366184E+03 | -118.45636620000001 | 0 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | -118.4563662 | Fist/regtest-7-1/uo2_shell_nvt_res_2.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118475372005E+03 | -118.47537199999999 | 0 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | -118.475372 | Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118490839488E+03 | -118.49083950000001 | 0 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118434129293E+03 | -118.4341293 | 0 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | -118.4341293 | Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shnose.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118490839488E+03 | -118.49083950000001 | 0 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | -118.4908395 | Fist/regtest-7-1/uo2_shell_nvt_shnose.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118480159371E+03 | -118.48015940000001 | 0 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118482609833E+03 | -118.48260980000001 | 0 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | -118.4826098 | Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118456979583E+03 | -118.4569796 | 0 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | -118.4569796 | Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118480159371E+03 | -118.48015940000001 | 0 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | -118.4801594 | Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp |
| Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118439337147E+03 | -118.4393371 | 0 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | -118.4393371 | Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp |
| Fist/regtest-7-1/uo2_shell_nvt_tkind.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118491617892E+03 | -118.49161789999999 | 0 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | Fist/regtest-7-1/uo2_shell_nvt_tkind.inp |
| Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.118491617892E+03 | -118.49161789999999 | 0 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | -118.4916179 | Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.451036391549238 | -77.451036389999999 | 0 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.426819124310725 | -77.426819120000005 | 0 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | -77.42681912 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.401272663672373 | -77.401272660000004 | 0 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | -77.40127266 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.384190547741795 | -77.38419055 | 0 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | -77.38419055 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.496049328333186 | -118.4960493 | 0 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | -118.4960493 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.466826928839851 | -118.4668269 | 0 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | -118.4668269 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.436664461699593 | -118.43666450000001 | 0 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | -118.4366645 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.419916184934948 | -118.4199162 | 0 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | -118.4199162 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp | 11 | 9.0e-10 | 0.0e+00 | 9.0e+04 | -118.42118409576369 | -118.4211841 | 0 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | -118.4211841 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp | 11 | 3.0e-09 | 8.4e-10 | 3.6e+00 | -118.43760091155949 | -118.437601 | 0 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.4376009 | -118.4376009 | -118.4376009 | -118.4376009 | -118.4376009 | -118.4376009 | -118.4376009 | -118.4376009 | -118.437601 | -118.437601 | -118.4376009 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | -118.437601 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp | 11 | 4.0e-09 | 1.7e-09 | 2.4e+00 | -118.4369699187377 | -118.43696989999999 | 0 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369697 | -118.4369697 | -118.4369697 | -118.4369697 | -118.4369697 | -118.4369697 | -118.4369697 | -118.4369697 | -118.4369699 | -118.4369699 | -118.4369697 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | -118.4369699 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp | 11 | 5.0e-09 | 2.5e-09 | 2.0e+00 | -118.44029788929353 | -118.4402982 | 0 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402979 | -118.4402979 | -118.4402979 | -118.4402979 | -118.4402979 | -118.4402979 | -118.4402979 | -118.4402979 | -118.4402982 | -118.4402982 | -118.4402979 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | -118.4402982 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.496049653055763 | -118.4960497 | 0 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | -118.4960497 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.466826735735538 | -118.4668267 | 0 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | -118.4668267 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.436663515106090 | -118.43666349999999 | 0 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | -118.4366635 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.419914424522517 | -118.4199144 | 0 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | -118.4199144 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.447361627232752 | -77.447361630000003 | 0 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.423550550309457 | -77.423550550000002 | 0 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | -77.42355055 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.496676418722132 | -118.4966764 | 0 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | -118.4966764 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.46820095021982 | -118.46820099999999 | 0 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | -118.468201 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.451043466455289 | -77.451043470000002 | 0 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.422933585101291 | -77.42293359 | 0 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | -77.42293359 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.508379553618425 | -118.5083796 | 0 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | -118.5083796 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.506726020459837 | -118.506726 | 0 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | -118.506726 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.451036422535751 | -77.451036419999994 | 0 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | -77.45103642 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.426818554410275 | -77.426818549999993 | 0 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | -77.42681855 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.401271299843842 | -77.401271300000005 | 0 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | -77.4012713 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.384189078997920 | -77.384189079999999 | 0 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | -77.38418908 | Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp |
| Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp | 11 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -77.223324647986928 | -77.223324649999995 | 0 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | -77.22332465 | Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.461096482420359 | -77.461096479999995 | 0 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp | 11 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -77.461096482422946 | -77.461096479999995 | 0 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | -77.46109648 | Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -118.53015882785337 | -118.5301588 | 0 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp |
| Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -118.530158827850585 | -118.5301588 | 0 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp |
| Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp | 11 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -118.530158827854791 | -118.5301588 | 0 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | -118.5301588 | Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp |
| Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.461096432231159 | -77.461096429999998 | 0 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | -77.46109643 | Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp |
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -77.448416774070523 | -77.448416769999994 | 0 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp |
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -77.448416774069074 | -77.448416769999994 | 0 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp |
| Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.448416774070864 | -77.448416769999994 | 0 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | -77.44841677 | Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.447361627232752 | -77.447361630000003 | 0 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | -77.44736163 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.468476040377197 | -118.468476 | 0 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | -118.468476 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.400614122543701 | -77.40061412 | 0 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | -77.40061412 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.451043466455289 | -77.451043470000002 | 0 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | -77.45104347 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.461799043114780 | -118.461799 | 0 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | -118.461799 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.400354384089582 | -77.400354379999996 | 0 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | -77.40035438 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.451036391549238 | -77.451036389999999 | 0 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.463066793266336 | -118.46306679999999 | 0 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | -118.4630668 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.402157165972909 | -77.402157169999995 | 0 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | -77.40215717 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.451036391549238 | -77.451036389999999 | 0 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | -77.45103639 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.463067373915493 | -118.4630674 | 0 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | -118.4630674 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp |
| Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.402162598499288 | -77.402162599999997 | 0 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | -77.4021626 | Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp |
| Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -118.471207246616927 | -118.47120719999999 | 0 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | -118.4712072 | Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp |
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp | 54 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.045987 | 0.045987 | 0 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | 0.045987 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp |
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp | 54 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.041076 | 0.041076000000000001 | 0 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | 0.041076 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp |
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp | 44 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.017655 | 0.017655000000000001 | 0 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | 0.017655 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp |
| Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp | 43 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.008410 | 0.0084100000000000008 | 0 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | 0.00841 | Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp |
| Fist/regtest-7-2/UO2-4x4x4-fixd.inp | 11 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -619.588154772236749 | -619.58815479999998 | 0 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | -619.5881548 | Fist/regtest-7-2/UO2-4x4x4-fixd.inp |
| Fist/regtest-7-2/UO2-Morelon-5x5x5-cell_opt.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -1210.562919201563318 | -1210.562919 | 0 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | Fist/regtest-7-2/UO2-Morelon-5x5x5-cell_opt.inp |
| Fist/regtest-7-2/UO2-switch2binary_restart-1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.426302152735047 | -77.426302149999998 | 0 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | -77.42630215 | Fist/regtest-7-2/UO2-switch2binary_restart-1.inp |
| Fist/regtest-7-2/UO2-switch2binary_restart-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.379440574247923 | -77.37944057 | 0 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | -77.37944057 | Fist/regtest-7-2/UO2-switch2binary_restart-2.inp |
| Fist/regtest-7-2/UO2-switch2binary_restart-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -77.372160495540030 | -77.372160500000007 | 0 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | -77.3721605 | Fist/regtest-7-2/UO2-switch2binary_restart-3.inp |
| Fist/regtest-8/G87.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.145433971013E+01 | -1.45433971 | 0 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | Fist/regtest-8/G87.inp |
| Fist/regtest-8/G87_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.145433971013E+01 | -1.45433971 | 0 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | -1.45433971 | Fist/regtest-8/G87_2.inp |
| Fist/regtest-8/G96.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.136974966200E+01 | -1.369749662 | 0 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | -1.369749662 | Fist/regtest-8/G96.inp |
| Fist/regtest-8/G96_ei_scale.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.145768067252E+01 | -1.457680673 | 0 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | -1.457680673 | Fist/regtest-8/G96_ei_scale.inp |
| Fist/regtest-8/water.inp | 2 | 9.0e-12 | 0.0e+00 | 9.0e+02 | -2.17671791223e-05 | -2.1767179120000001e-05 | 0 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | -2.176717912e-05 | Fist/regtest-8/water.inp |
| Fist/regtest-8/water_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.210987116850E-02 | 0.0021098711689999999 | 0 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | 0.002109871169 | Fist/regtest-8/water_2.inp |
| Fist/regtest-8/water_vel.inp | 2 | 6.0e-12 | 0.0e+00 | 6.0e+02 | 0.000326955141886 | 0.00032695514190000003 | 0 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | 0.0003269551419 | Fist/regtest-8/water_vel.inp |
| Fist/regtest-9/H2O-32_NPT_CVSR.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.599486060226E+00 | -0.59948606019999995 | 0 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | -0.5994860602 | Fist/regtest-9/H2O-32_NPT_CVSR.inp |
| Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.598703932963E+00 | -0.59870393300000002 | 0 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | -0.598703933 | Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp |
| Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.609158139561E+00 | -0.60915813959999998 | 0 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | -0.6091581396 | Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp |
| Fist/regtest-9/H2O-32_NPT_CVSR_R.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.603458129778E+00 | -0.60345812980000002 | 0 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | -0.6034581298 | Fist/regtest-9/H2O-32_NPT_CVSR_R.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.606158760439E+00 | -0.60615876040000005 | 0 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | -0.6061587604 | Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.594494369558E+00 | -0.59449436960000002 | 0 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | -0.5944943696 | Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.594494370364E+00 | -0.59449437039999997 | 0 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | -0.5944943704 | Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.441280362084E+00 | -0.44128036209999999 | 0 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | -0.4412803621 | Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.403115665698E+00 | -0.40311566570000001 | 0 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.403115665698E+00 | -0.40311566570000001 | 0 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | -0.4031156657 | Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.608903932690E+00 | -0.60890393269999998 | 0 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | -0.6089039327 | Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.606477300601E+00 | -0.60647730060000005 | 0 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | -0.6064773006 | Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp |
| Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.606477301121E+00 | -0.60647730109999998 | 0 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | -0.6064773011 | Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp |
| Fist/regtest-allegro/Allegro_si_MD.inp | 11 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -305.899211744308900 | -305.89921170000002 | 0 | -305.8992117 | -305.8992117 | -305.8992117 | -305.8992117 | -305.8992117 | -305.8992117 | -305.8992117 | -305.8992117 | -305.8992117 | Fist/regtest-allegro/Allegro_si_MD.inp | ||||||||||||||||||
| Fist/regtest-allegro/Allegro_wat_gra_film_double.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -2073.467026976485613 | -2073.4670270000001 | 0 | -2073.467027 | -2073.467027 | -2073.467027 | -2073.467027 | -2073.467027 | -2073.467027 | -2073.467027 | -2073.467027 | -2073.467027 | Fist/regtest-allegro/Allegro_wat_gra_film_double.inp | ||||||||||||||||||
| Fist/regtest-deepmd/DeePMD_W.inp | 11 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -3.760691212989066 | -3.7606912129999999 | 0 | -3.760691213 | -3.760691213 | -3.760691213 | -3.760691213 | -3.760691213 | -3.760691213 | -3.760691213 | -3.760691213 | -3.760691213 | -3.760691213 | Fist/regtest-deepmd/DeePMD_W.inp | |||||||||||||||||
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.041088956064663 | -0.041088956060000001 | 0 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | -0.04108895606 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.047447252649433 | -0.047447252650000001 | 0 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | -0.04744725265 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.057521492659697 | -0.05752149266 | 0 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | -0.05752149266 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.063879789065085 | -0.063879789069999998 | 0 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | -0.06387978907 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.025787659679435 | -0.025787659680000002 | 0 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | -0.02578765968 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.032141340839903 | -0.032141340839999998 | 0 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | -0.03214134084 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.042220196274469 | -0.042220196270000003 | 0 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | -0.04222019627 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.048573877255555 | -0.048573877260000002 | 0 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | -0.04857387726 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.023142340851516 | -0.023142340849999998 | 0 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | -0.02314234085 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.029492689748857 | -0.029492689749999999 | 0 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | -0.02949268975 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.039574877446549 | -0.039574877449999997 | 0 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | -0.03957487745 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.045925226164509 | -0.045925226159999999 | 0 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | -0.04592522616 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.023056350669822 | -0.02305635067 | 0 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | -0.02305635067 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.029406554051603 | -0.029406554049999999 | 0 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | -0.02940655405 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.039488887264855 | -0.039488887260000001 | 0 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | -0.03948888726 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.045839090467255 | -0.045839090470000003 | 0 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | -0.04583909047 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.027340872855647 | -0.02734087286 | 0 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | -0.02734087286 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.031582460516117 | -0.031582460520000001 | 0 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | -0.03158246052 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.031580322453294 | -0.031580322449999997 | 0 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | -0.03158032245 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.035821910024322 | -0.03582191002 | 0 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | -0.03582191002 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.012039576470418 | -0.01203957647 | 0 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | -0.01203957647 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.016276548706587 | -0.016276548710000002 | 0 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | -0.01627654871 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.016279026068066 | -0.016279026070000001 | 0 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | -0.01627902607 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.020515998214792 | -0.020515998210000001 | 0 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | -0.02051599821 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.009394257642499 | -0.0093942576419999996 | 0 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | -0.009394257642 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.013627897615541 | -0.013627897619999999 | 0 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | -0.01362789762 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.013633707240146 | -0.013633707239999999 | 0 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | -0.01363370724 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.017867347123746 | -0.017867347120000002 | 0 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | -0.01786734712 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.009308267460805 | -0.0093082674610000006 | 0 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | -0.009308267461 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.013541761918287 | -0.013541761919999999 | 0 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | -0.01354176192 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.013547717058452 | -0.013547717060000001 | 0 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | -0.01354771706 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.017781211426492 | -0.017781211429999999 | 0 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | -0.01778121143 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.018760891088475 | -0.018760891089999999 | 0 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | -0.01876089109 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.019827415407600 | -0.01982741541 | 0 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | -0.01982741541 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.020226465296415 | -0.0202264653 | 0 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | -0.0202264653 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.021292989615903 | -0.021292989620000001 | 0 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | -0.02129298962 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.003459594703247 | -0.0034595947030000001 | 0 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | -0.003459594703 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.004521503598070 | -0.0045215035979999998 | 0 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | -0.004521503598 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.004925168911187 | -0.004925168911 | 0 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | -0.004925168911 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.005987077806373 | -0.0059870778059999998 | 0 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | -0.005987077806 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.000814275875328 | -0.00081427587529999995 | 0 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | -0.0008142758753 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.001872852507024 | -0.0018728525070000001 | 0 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | -0.001872852507 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.002279850083268 | -0.002279850083 | 0 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | -0.002279850083 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.003338426715327 | -0.003338426715 | 0 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | -0.003338426715 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp | 11 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -0.000728285693633 | -0.00072828569359999998 | 0 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | -0.0007282856936 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.001786716809771 | -0.0017867168100000001 | 0 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | -0.00178671681 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.002193859901574 | -0.0021938599020000001 | 0 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | -0.002193859902 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.003252291018073 | -0.003252291018 | 0 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | -0.003252291018 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.015365331029956 | -0.01536533103 | 0 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.013785969306494 | -0.01378596931 | 0 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.015365331029952 | -0.01536533103 | 0 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | -0.01536533103 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.013785969306490 | -0.01378596931 | 0 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | -0.01378596931 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.000064034644727 | -6.4034644729999996e-05 | 0 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | -6.403464473e-05 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.001519942503036 | 0.001519942503 | 0 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.000064034644724 | -6.4034644720000006e-05 | 0 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | -6.403464472e-05 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.001519942503040 | 0.001519942503 | 0 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | 0.001519942503 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.002581284183192 | 0.0025812841829999998 | 0 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.004168593594083 | 0.0041685935940000002 | 0 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.002581284183195 | 0.0025812841829999998 | 0 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | 0.002581284183 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.004168593594086 | 0.0041685935940000002 | 0 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | 0.004168593594 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.002667274364886 | 0.0026672743650000001 | 0 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.004254729291336 | 0.0042547292909999998 | 0 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.002667274364889 | 0.0026672743650000001 | 0 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | 0.002667274365 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp |
| Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.004254729291340 | 0.0042547292909999998 | 0 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | 0.004254729291 | Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.041787424987134 | -0.041787424990000002 | 0 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | -0.04178742499 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp | 11 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -0.051399456590101 | -0.051399456590000003 | 0 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | -0.05139945659 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.058213303930123 | -0.058213303930000002 | 0 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | -0.05821330393 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp | 11 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -0.067825285296427 | -0.067825285299999996 | 0 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | -0.0678252853 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.026486128601906 | -0.026486128599999999 | 0 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | -0.0264861286 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp | 11 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -0.036093544780570 | -0.03609354478 | 0 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | -0.03609354478 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.042912007544895 | -0.042912007539999998 | 0 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | -0.04291200754 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.052519373486897 | -0.05251937349 | 0 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | -0.05251937349 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.023840809773987 | -0.023840809769999999 | 0 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | -0.02384080977 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.033444893689524 | -0.033444893689999998 | 0 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | -0.03344489369 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.040266688716976 | -0.040266688719999999 | 0 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | -0.04026668872 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.049870722395851 | -0.049870722399999998 | 0 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | -0.0498707224 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.023754819592293 | -0.02375481959 | 0 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | -0.02375481959 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.033358757992271 | -0.033358757990000001 | 0 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | -0.03335875799 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp | 11 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -0.040180698535282 | -0.040180698539999997 | 0 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | -0.04018069854 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.049784586698598 | -0.049784586700000001 | 0 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | -0.0497845867 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.028039341778118 | -0.028039341780000001 | 0 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | -0.02803934178 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.035534664456785 | -0.035534664459999997 | 0 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | -0.03553466446 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.032272133723720 | -0.032272133719999999 | 0 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | -0.03227213372 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.039767406255664 | -0.039767406259999999 | 0 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | -0.03976740626 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.012738045392889 | -0.012738045389999999 | 0 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | -0.01273804539 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -0.020228752647254 | -0.020228752650000001 | 0 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | -0.02022875265 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.016970837338492 | -0.016970837339999999 | 0 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | -0.01697083734 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.024461494446134 | -0.024461494449999999 | 0 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | -0.02446149445 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.010092726564970 | -0.010092726559999999 | 0 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | -0.01009272656 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.017580101556208 | -0.017580101559999999 | 0 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | -0.01758010156 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.014325518510573 | -0.014325518509999999 | 0 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | -0.01432551851 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.021812843355088 | -0.02181284336 | 0 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | -0.02181284336 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-3___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.010006736383276 | -0.010006736380000001 | 0 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | -0.01000673638 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.017493965858955 | -0.017493965859999999 | 0 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | -0.01749396586 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -0.014239528328878001 | -0.014239528330000001 | 0 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | -0.01423952833 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.021726707657834 | -0.02172670766 | 0 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | -0.02172670766 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-4___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.019459360010946 | -0.019459360009999999 | 0 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | -0.01945936001 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.023779619348268 | -0.02377961935 | 0 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | -0.02377961935 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.020918276566842 | -0.020918276570000002 | 0 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | -0.02091827657 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.025238485847246 | -0.025238485849999999 | 0 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | -0.02523848585 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-1___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.004158063625718 | -0.0041580636260000001 | 0 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | -0.004158063626 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.008473707538738 | -0.0084737075389999996 | 0 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | -0.008473707539 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.005616980181613 | -0.0056169801819999999 | 0 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | -0.005616980182 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.009932574037716 | -0.0099325740380000003 | 0 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | -0.009932574038 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.001512744797799 | -0.001512744798 | 0 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | -0.001512744798 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.005825056447692 | -0.0058250564480000003 | 0 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | -0.005825056448 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.002971661353694 | -0.0029716613539999999 | 0 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | -0.002971661354 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.007283922946670 | -0.0072839229470000001 | 0 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | -0.007283922947 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-3___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.001426754616104 | -0.0014267546160000001 | 0 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | -0.001426754616 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.005738920750438 | -0.0057389207500000003 | 0 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | -0.00573892075 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.002885671172000 | -0.002885671172 | 0 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | -0.002885671172 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.007197787249416 | -0.0071977872490000001 | 0 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | -0.007197787249 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-4___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.016063799952427 | -0.016063799949999999 | 0 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | -0.01606379995 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.017738173247161 | -0.017738173249999999 | 0 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | -0.01773817325 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.016057142300378 | -0.0160571423 | 0 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | -0.0160571423 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.017731465537833 | -0.017731465540000001 | 0 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | -0.01773146554 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-1___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.000762503567198 | -0.00076250356719999995 | 0 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | -0.0007625035672 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.002432261437631 | -0.0024322614380000002 | 0 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | -0.002432261438 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.000755845915150 | -0.00075584591519999998 | 0 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | -0.0007558459152 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.002425553728303 | -0.0024255537280000001 | 0 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | -0.002425553728 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.001882815260721 | 0.001882815261 | 0 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | 0.001882815261 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.000216389653415 | 0.0002163896534 | 0 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | 0.0002163896534 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.001889472912769 | 0.0018894729129999999 | 0 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | 0.001889472913 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp | 11 | 9.0e-12 | 0.0e+00 | 9.0e+02 | 0.000223097362743 | 0.00022309736270000001 | 0 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | 0.0002230973627 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.001968805442415 | 0.0019688054420000001 | 0 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | 0.001968805442 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.000302525350669 | 0.00030252535070000001 | 0 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | 0.0003025253507 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.001975463094463 | 0.0019754630939999998 | 0 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | 0.001975463094 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp |
| Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.000309233059997 | 0.00030923305999999999 | 0 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | 0.00030923306 | Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp |
| Fist/regtest-field/efield_md.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.374760458659E-02 | 0.0037476045870000001 | 0 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | 0.003747604587 | Fist/regtest-field/efield_md.inp |
| Fist/regtest-gauss/g_d.g_d.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.002890736790409 | 0.00289073679 | 0 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | 0.00289073679 | Fist/regtest-gauss/g_d.g_d.inp |
| Fist/regtest-gauss/g_d.p_d.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.001676117356686 | 0.0016761173570000001 | 0 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | Fist/regtest-gauss/g_d.p_d.inp |
| Fist/regtest-gauss/gc_.gcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.195304427242750 | -0.19530442719999999 | 0 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | -0.1953044272 | Fist/regtest-gauss/gc_.gcd.inp |
| Fist/regtest-gauss/gc_.gq_.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.240496263356153 | -0.24049626339999999 | 0 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | -0.2404962634 | Fist/regtest-gauss/gc_.gq_.inp |
| Fist/regtest-gauss/gc_.pcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.186788602367862 | -0.1867886024 | 0 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | Fist/regtest-gauss/gc_.pcd.inp |
| Fist/regtest-gauss/gcd.gcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.237489897094127 | -0.23748989710000001 | 0 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | -0.2374898971 | Fist/regtest-gauss/gcd.gcd.inp |
| Fist/regtest-gauss/gcd.pcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.210803365501400 | -0.21080336550000001 | 0 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | Fist/regtest-gauss/gcd.pcd.inp |
| Fist/regtest-gauss/gss-gss.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.141427140569007 | -0.1414271406 | 0 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | -0.1414271406 | Fist/regtest-gauss/gss-gss.inp |
| Fist/regtest-gauss/gss-gsscs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.178953914220066 | -0.17895391420000001 | 0 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | -0.1789539142 | Fist/regtest-gauss/gss-gsscs.inp |
| Fist/regtest-gauss/gss-pntcs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.166636417376163 | -0.16663641739999999 | 0 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | -0.1666364174 | Fist/regtest-gauss/gss-pntcs.inp |
| Fist/regtest-gauss/gsscs-gsscs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.157193249321371 | -0.1571932493 | 0 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | -0.1571932493 | Fist/regtest-gauss/gsscs-gsscs.inp |
| Fist/regtest-gauss/p_d.g_d.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.001676117356686 | 0.0016761173570000001 | 0 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | 0.001676117357 | Fist/regtest-gauss/p_d.g_d.inp |
| Fist/regtest-gauss/p_d.p_d.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.003912081049702 | 0.0039120810500000002 | 0 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | 0.00391208105 | Fist/regtest-gauss/p_d.p_d.inp |
| Fist/regtest-gauss/pc_.gcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.186788602367862 | -0.1867886024 | 0 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | -0.1867886024 | Fist/regtest-gauss/pc_.gcd.inp |
| Fist/regtest-gauss/pc_.gq_.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.212546527552354 | -0.21254652760000001 | 0 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | -0.2125465276 | Fist/regtest-gauss/pc_.gq_.inp |
| Fist/regtest-gauss/pc_.pcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.190337985083343 | -0.1903379851 | 0 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | -0.1903379851 | Fist/regtest-gauss/pc_.pcd.inp |
| Fist/regtest-gauss/pc_.pq_.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.251871329336476 | -0.2518713293 | 0 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | -0.2518713293 | Fist/regtest-gauss/pc_.pq_.inp |
| Fist/regtest-gauss/pcd.gcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.210803365501400 | -0.21080336550000001 | 0 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | -0.2108033655 | Fist/regtest-gauss/pcd.gcd.inp |
| Fist/regtest-gauss/pcd.pcd.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.247802765044786 | -0.24780276500000001 | 0 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | -0.247802765 | Fist/regtest-gauss/pcd.pcd.inp |
| Fist/regtest-gauss/pnt-gss.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.191065289715061 | -0.1910652897 | 0 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | -0.1910652897 | Fist/regtest-gauss/pnt-gss.inp |
| Fist/regtest-gauss/pnt-gsscs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.213789292944910 | -0.21378929290000001 | 0 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | -0.2137892929 | Fist/regtest-gauss/pnt-gsscs.inp |
| Fist/regtest-gauss/pnt-pnt.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.205901899421172 | -0.2059018994 | 0 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | -0.2059018994 | Fist/regtest-gauss/pnt-pnt.inp |
| Fist/regtest-gauss/pnt-pntcs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.206857725628395 | -0.20685772559999999 | 0 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | -0.2068577256 | Fist/regtest-gauss/pnt-pntcs.inp |
| Fist/regtest-gauss/pntcs-gsscs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.206348926910702 | -0.20634892690000001 | 0 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | -0.2063489269 | Fist/regtest-gauss/pntcs-gsscs.inp |
| Fist/regtest-gauss/pntcs-pntcs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.202570939121215 | -0.20257093910000001 | 0 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | -0.2025709391 | Fist/regtest-gauss/pntcs-pntcs.inp |
| Fist/regtest-nequip/NequIP_water.inp | 11 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -17.194825205515503 | -17.194825210000001 | 0 | -17.19482521 | -17.19482521 | -17.19482521 | -17.19482521 | -17.19482521 | -17.19482521 | -17.19482521 | -17.19482521 | -17.19482521 | Fist/regtest-nequip/NequIP_water.inp | ||||||||||||||||||
| Fist/regtest-nequip/NequIP_water_double.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -550.638647597308932 | -550.63864760000001 | 0 | -550.6386476 | -550.6386476 | -550.6386476 | -550.6386476 | -550.6386476 | -550.6386476 | -550.6386476 | -550.6386476 | -550.6386476 | Fist/regtest-nequip/NequIP_water_double.inp | ||||||||||||||||||
| Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.644084174653557 | -35.644084169999999 | 0 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408417 | Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp |
| Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp | 11 | 8.0e-10 | 5.6e-10 | 1.4e+00 | -35.644084152053679 | -35.644084149999998 | 0 | -35.64408415 | -35.64408415 | -35.64408417 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408417 | -35.64408417 | -35.64408417 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408415 | -35.64408417 | -35.64408415 | Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -35.644084203937524 | -35.644084200000002 | 0 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp |
| Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp | 11 | 2.0e-09 | 2.8e-10 | 7.1e+00 | -35.644084203808582 | -35.644084200000002 | 0 | -35.6440842 | -35.64408421 | -35.6440842 | -35.6440842 | -35.6440842 | -35.64408421 | -35.64408421 | -35.6440842 | -35.6440842 | -35.6440842 | -35.64408419 | -35.6440842 | -35.6440842 | -35.64408419 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.64408421 | -35.6440842 | -35.6440842 | -35.64408421 | -35.64408421 | -35.6440842 | Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cell_opt_constraint_none.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -1210.562919201514887 | -1210.562919 | 0 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | -1210.562919 | Fist/regtest-opt/cell_opt_constraint_none.inp |
| Fist/regtest-opt/cell_opt_constraint_xy.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -1210.460826328278017 | -1210.460826 | 0 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | -1210.460826 | Fist/regtest-opt/cell_opt_constraint_xy.inp |
| Fist/regtest-opt/cell_opt_constraint_z.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -1210.524637046745283 | -1210.524637 | 0 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | -1210.524637 | Fist/regtest-opt/cell_opt_constraint_z.inp |
| Fist/regtest-opt/cell_opt_direct_bfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.644084205321462 | -35.644084210000003 | 0 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | Fist/regtest-opt/cell_opt_direct_bfgs.inp |
| Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.644084205340675 | -35.644084210000003 | 0 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | -35.64408421 | Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp |
| Fist/regtest-opt/cell_opt_direct_cg_gold.inp | 11 | 4.0e-10 | 2.8e-10 | 1.4e+00 | -35.644084195146633 | -35.644084200000002 | 0 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.64408421 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | Fist/regtest-opt/cell_opt_direct_cg_gold.inp |
| Fist/regtest-opt/cell_opt_direct_lbfgs.inp | 11 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -35.644084204213243 | -35.644084200000002 | 0 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | -35.6440842 | Fist/regtest-opt/cell_opt_direct_lbfgs.inp |
| Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp | 11 | 4.0e-09 | 5.6e-10 | 7.1e+00 | -35.644084195558335 | -35.644084190000001 | 0 | -35.64408419 | -35.64408417 | -35.64408419 | -35.64408418 | -35.64408419 | -35.6440842 | -35.64408419 | -35.64408419 | -35.64408418 | -35.64408419 | -35.64408419 | -35.6440842 | -35.64408418 | -35.64408419 | -35.64408418 | -35.6440842 | -35.6440842 | -35.6440842 | -35.64408419 | -35.6440842 | -35.64408419 | -35.64408418 | -35.64408419 | -35.64408419 | -35.64408419 | -35.64408419 | -35.6440842 | Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cell_sym_cubic.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -129.12247913626771 | -129.12247909999999 | 0 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | -129.1224791 | Fist/regtest-opt/cell_sym_cubic.inp |
| Fist/regtest-opt/cell_sym_hexagonal.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -129.05206533232612 | -129.05206530000001 | 0 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | Fist/regtest-opt/cell_sym_hexagonal.inp |
| Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -129.05206532631195 | -129.05206530000001 | 0 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp |
| Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -129.05206533232612 | -129.05206530000001 | 0 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | -129.0520653 | Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp |
| Fist/regtest-opt/cell_sym_monoclinic.inp | 11 | 3.0e-09 | 7.7e-10 | 3.9e+00 | -129.28637033131494 | -129.28637029999999 | 0 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863702 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863704 | -129.2863704 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | Fist/regtest-opt/cell_sym_monoclinic.inp |
| Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp | 11 | 3.0e-09 | 0.0e+00 | 3.0e+05 | -129.23692670296523 | -129.2369267 | 0 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | -129.2369267 | Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp |
| Fist/regtest-opt/cell_sym_none.inp | 11 | 4.0e-09 | 7.7e-10 | 5.2e+00 | -129.28637032411459 | -129.28637029999999 | 0 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863702 | -129.2863703 | -129.2863703 | -129.2863702 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863704 | -129.2863703 | -129.2863704 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863702 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863704 | -129.2863702 | -129.2863703 | -129.2863703 | Fist/regtest-opt/cell_sym_none.inp |
| Fist/regtest-opt/cell_sym_orthorhombic.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -129.28636945323004 | -129.28636950000001 | 0 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | -129.2863695 | Fist/regtest-opt/cell_sym_orthorhombic.inp |
| Fist/regtest-opt/cell_sym_rhombohedral.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -129.03437105082563 | -129.03437109999999 | 0 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | -129.0343711 | Fist/regtest-opt/cell_sym_rhombohedral.inp |
| Fist/regtest-opt/cell_sym_tetragonal.inp | 11 | 2.0e-09 | 1.5e-09 | 1.3e+00 | -129.2369243617301 | -129.2369243 | 0 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369243 | -129.2369243 | -129.2369244 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | Fist/regtest-opt/cell_sym_tetragonal.inp |
| Fist/regtest-opt/cell_sym_tetragonal_ab.inp | 11 | 2.0e-09 | 1.5e-09 | 1.3e+00 | -129.2369243617301 | -129.2369243 | 0 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369245 | -129.2369243 | -129.2369243 | -129.2369244 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | -129.2369243 | Fist/regtest-opt/cell_sym_tetragonal_ab.inp |
| Fist/regtest-opt/cell_sym_tetragonal_ac.inp | 11 | 2.0e-08 | 7.7e-09 | 2.6e+00 | -129.22195126442756 | -129.2219513 | 0 | -129.2219503 | -129.2219503 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219503 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219503 | -129.2219513 | -129.2219503 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219513 | -129.2219503 | Fist/regtest-opt/cell_sym_tetragonal_ac.inp |
| Fist/regtest-opt/cell_sym_tetragonal_bc.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -129.12318608682179 | -129.1231861 | 0 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | -129.1231861 | Fist/regtest-opt/cell_sym_tetragonal_bc.inp |
| Fist/regtest-opt/cell_sym_triclinic.inp | 11 | 2.0e-09 | 7.7e-10 | 2.6e+00 | -129.28637032103501 | -129.28637029999999 | 0 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863702 | -129.2863703 | -129.2863703 | -129.2863702 | -129.2863703 | -129.2863702 | -129.2863704 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863704 | -129.2863703 | -129.2863704 | -129.2863704 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | -129.2863703 | Fist/regtest-opt/cell_sym_triclinic.inp |
| Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.187394923767854 | -34.187394920000003 | 0 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | -34.18739492 | Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp |
| Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp | 11 | 2.0e-08 | 1.3e-08 | 1.5e+00 | -34.187395701823966 | -34.187395700000003 | 0 | -34.1873957 | -34.18739569 | -34.1873957 | -34.18739574 | -34.18739583 | -34.18739571 | -34.18739584 | -34.18739551 | -34.18739569 | -34.1873957 | -34.18739548 | -34.18739577 | -34.1873957 | -34.18739574 | -34.1873957 | -34.18739554 | -34.18739573 | -34.18739534 | -34.18739572 | -34.1873957 | -34.18739583 | -34.18739571 | -34.1873957 | -34.18739524 | -34.18739569 | -34.18739548 | -34.1873957 | Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp | 11 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -34.187395859433593 | -34.187395860000002 | 0 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | -34.18739586 | Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp |
| Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp | 11 | 2.0e-09 | 2.9e-10 | 6.8e+00 | -34.187395863249009 | -34.187395860000002 | 0 | -34.18739586 | -34.18739586 | -34.18739587 | -34.18739586 | -34.18739585 | -34.18739586 | -34.18739586 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739586 | -34.18739586 | -34.18739587 | -34.18739586 | -34.18739586 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739586 | -34.18739586 | -34.18739587 | -34.18739586 | -34.18739587 | -34.18739586 | -34.18739587 | Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.187395867233498 | -34.187395870000003 | 0 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp |
| Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.187395869049013 | -34.187395870000003 | 0 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp |
| Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp | 11 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -34.187395868578747 | -34.187395870000003 | 0 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp |
| Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.18739586621215 | -34.187395870000003 | 0 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | -34.18739587 | Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp |
| Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp | 11 | 4.0e-09 | 1.8e-09 | 2.3e+00 | -34.187395819688689 | -34.187395809999998 | 0 | -34.18739581 | -34.18739581 | -34.18739578 | -34.18739579 | -34.18739583 | -34.18739584 | -34.18739579 | -34.18739581 | -34.18739584 | -34.18739581 | -34.18739584 | -34.18739582 | -34.18739583 | -34.18739579 | -34.18739575 | -34.1873958 | -34.18739582 | -34.18739582 | -34.18739578 | -34.18739579 | -34.18739584 | -34.18739585 | -34.18739581 | -34.18739585 | -34.18739575 | -34.18739581 | -34.18739582 | Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/cs_geo_opt_bfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.165775691654950 | -34.165775689999997 | 0 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | -34.16577569 | Fist/regtest-opt/cs_geo_opt_bfgs.inp |
| Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -34.165775860241943 | -34.165775859999997 | 0 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | -34.16577586 | Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp |
| Fist/regtest-opt/cs_geo_opt_cg_fit.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -34.165775838192260 | -34.165775840000002 | 0 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | Fist/regtest-opt/cs_geo_opt_cg_fit.inp |
| Fist/regtest-opt/cs_geo_opt_cg_gold.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.165775835825670 | -34.165775840000002 | 0 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | -34.16577584 | Fist/regtest-opt/cs_geo_opt_cg_gold.inp |
| Fist/regtest-opt/cs_geo_opt_lbfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -34.165775670048319 | -34.165775670000002 | 0 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | -34.16577567 | Fist/regtest-opt/cs_geo_opt_lbfgs.inp |
| Fist/regtest-opt/geo_opt_bfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.282422070543703 | -35.282422070000003 | 0 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | -35.28242207 | Fist/regtest-opt/geo_opt_bfgs.inp |
| Fist/regtest-opt/geo_opt_cg_2pnt.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -35.282422123859703 | -35.28242212 | 0 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | -35.28242212 | Fist/regtest-opt/geo_opt_cg_2pnt.inp |
| Fist/regtest-opt/geo_opt_cg_fit.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -35.2824221258401 | -35.28242213 | 0 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | Fist/regtest-opt/geo_opt_cg_fit.inp |
| Fist/regtest-opt/geo_opt_cg_gold.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.282422125930793 | -35.28242213 | 0 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | Fist/regtest-opt/geo_opt_cg_gold.inp |
| Fist/regtest-opt/geo_opt_lbfgs.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -35.282422125160856 | -35.28242213 | 0 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | -35.28242213 | Fist/regtest-opt/geo_opt_lbfgs.inp |
| Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -136.663104867266583 | -136.66310490000001 | 0 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | -136.6631049 | Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp |
| Fist/regtest-plumed2/water.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.000258715302443 | -0.00025871530240000003 | 0 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | -0.0002587153024 | Fist/regtest-plumed2/water.inp | ||||||||||||
| Fist/regtest-pol/H2O-dimer-dangchang-2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.707149464407E-02 | -0.0070714946440000002 | 0 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | Fist/regtest-pol/H2O-dimer-dangchang-2.inp |
| Fist/regtest-pol/H2O-dimer-dangchang.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.707149464407E-02 | -0.0070714946440000002 | 0 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | -0.007071494644 | Fist/regtest-pol/H2O-dimer-dangchang.inp |
| Fist/regtest-pol/H2OandI-dangchang.inp | 2 | 8.0e-12 | 0.0e+00 | 8.0e+02 | -2.64972264736 | -2.6497226469999999 | 0 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | -2.649722647 | Fist/regtest-pol/H2OandI-dangchang.inp |
| Fist/regtest-pol/KCl.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -24.179348645557010 | -24.179348650000001 | 0 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | -24.17934865 | Fist/regtest-pol/KCl.inp |
| Fist/regtest-pol/deca_cg.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.710872118265617 | -0.71087211829999997 | 0 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | -0.7108721183 | Fist/regtest-pol/deca_cg.inp |
| Fist/regtest-pol/deca_sc.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -0.25277947127245998 | -0.2527794713 | 0 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | -0.2527794713 | Fist/regtest-pol/deca_sc.inp |
| Fist/regtest-pol/ethanol_cg.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.092377428773621 | -0.092377428770000006 | 0 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | Fist/regtest-pol/ethanol_cg.inp |
| Fist/regtest-pol/ethanol_sc.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.092377428770884 | -0.092377428770000006 | 0 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | -0.09237742877 | Fist/regtest-pol/ethanol_sc.inp |
| Fist/regtest-pol/fli_small1.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.310083443876858 | 1.310083444 | 0 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | 1.310083444 | Fist/regtest-pol/fli_small1.inp |
| Fist/regtest-pol/fli_small2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.280532103030175 | -0.28053210299999998 | 0 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | -0.280532103 | Fist/regtest-pol/fli_small2.inp |
| Fist/regtest-pol/fli_small3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.204261021617205 | -0.20426102160000001 | 0 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | -0.2042610216 | Fist/regtest-pol/fli_small3.inp |
| Fist/regtest-pol/flibe.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.117512040363E+01 | -1.1751204040000001 | 0 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | -1.175120404 | Fist/regtest-pol/flibe.inp |
| Fist/regtest-pol/nacl_cg.inp | 11 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -160.30385418395463 | -160.30385419999999 | 0 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | Fist/regtest-pol/nacl_cg.inp |
| Fist/regtest-pol/nacl_sc.inp | 11 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -160.30385418386331 | -160.30385419999999 | 0 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | -160.3038542 | Fist/regtest-pol/nacl_sc.inp |
| Fist/regtest-pol/quartz_cg.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.110910625643E+02 | 11.091062559999999 | 0 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | 11.09106256 | Fist/regtest-pol/quartz_cg.inp |
| Fist/regtest-pol/quartz_sc.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.110910625668E+02 | 11.09106257 | 0 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | 11.09106257 | Fist/regtest-pol/quartz_sc.inp |
| Fist/regtest-quip/Quip_Cu_LJ.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1232949.871903293998912 | 1232949.872 | 0 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | 1232949.872 | Fist/regtest-quip/Quip_Cu_LJ.inp | |||||||||||||||
| Fist/regtest-spgr/zro.inp | 93 | 0.0e+00 | 0.0e+00 | 0.0e+00 | 14 | 14 | 0 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | 14 | Fist/regtest-spgr/zro.inp | ||
| Fist/regtest-water/H2O-SPC-6x6x6.inp | 2 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.262569484903E+01 | -2.6256948489999998 | 0 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | -2.625694849 | Fist/regtest-water/H2O-SPC-6x6x6.inp |
| Fist/regtest-water/H2O-SPCE-6x6x6.inp | 2 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.278895062813E+01 | -2.7889506279999998 | 0 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | -2.788950628 | Fist/regtest-water/H2O-SPCE-6x6x6.inp |
| Fist/regtest-water/H2O-TIP3P-6x6x6.inp | 2 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.270534423425E+01 | -2.705344234 | 0 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | -2.705344234 | Fist/regtest-water/H2O-TIP3P-6x6x6.inp |
| Fist/regtest-water/H2O-TIP3P_FLEXIBLE-6x6x6.inp | 2 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.263573237268E+01 | -2.6357323730000002 | 0 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | -2.635732373 | Fist/regtest-water/H2O-TIP3P_FLEXIBLE-6x6x6.inp |
| LIBTEST/dbcsr_blocks_01.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 20978908949.261906 | 20978908950 | 0 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | LIBTEST/dbcsr_blocks_01.inp |
| LIBTEST/dbcsr_blocks_02.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 21229174127.238159 | 21229174130 | 0 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | LIBTEST/dbcsr_blocks_02.inp |
| LIBTEST/dbcsr_blocks_03.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 21561533688.640675 | 21561533690 | 0 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | LIBTEST/dbcsr_blocks_03.inp |
| LIBTEST/dbcsr_blocks_04.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 21304439095.77774 | 21304439100 | 0 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | LIBTEST/dbcsr_blocks_04.inp |
| LIBTEST/dbcsr_blocks_05.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 21455488291.450737 | 21455488290 | 0 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | LIBTEST/dbcsr_blocks_05.inp |
| LIBTEST/dbcsr_blocks_06.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 165599.60719889530 | 165599.6072 | 0 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | LIBTEST/dbcsr_blocks_06.inp |
| LIBTEST/dbcsr_order_N.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1910924.8949438382 | 1910924.895 | 0 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | LIBTEST/dbcsr_order_N.inp |
| LIBTEST/dbcsr_types_01.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 215164151.09111807 | 215164151.09999999 | 0 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | LIBTEST/dbcsr_types_01.inp |
| LIBTEST/dbcsr_types_02.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 215164151.09111807 | 215164151.09999999 | 0 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | LIBTEST/dbcsr_types_02.inp |
| LIBTEST/dbcsr_types_03.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 215164151.09111807 | 215164151.09999999 | 0 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | LIBTEST/dbcsr_types_03.inp |
| LIBTEST/dbcsr_types_04.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 215164151.09111807 | 215164151.09999999 | 0 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | LIBTEST/dbcsr_types_04.inp |
| LIBTEST/dbcsr_types_05.inp | 58 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 215164151.09111807 | 215164151.09999999 | 0 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | 215164151.1 | LIBTEST/dbcsr_types_05.inp |
| LIBTEST/dbm_blocks_01.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 20978908949.261906 | 20978908950 | 0 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | 2.097890895e+10 | LIBTEST/dbm_blocks_01.inp |
| LIBTEST/dbm_blocks_02.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 21229174127.238159 | 21229174130 | 0 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | 2.122917413e+10 | LIBTEST/dbm_blocks_02.inp |
| LIBTEST/dbm_blocks_03.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 21561533688.640675 | 21561533690 | 0 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | 2.156153369e+10 | LIBTEST/dbm_blocks_03.inp |
| LIBTEST/dbm_blocks_04.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 21304439095.77774 | 21304439100 | 0 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | 2.13044391e+10 | LIBTEST/dbm_blocks_04.inp |
| LIBTEST/dbm_blocks_05.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 21455488291.450737 | 21455488290 | 0 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | 2.145548829e+10 | LIBTEST/dbm_blocks_05.inp |
| LIBTEST/dbm_blocks_06.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 165599.60719889530 | 165599.6072 | 0 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | 165599.6072 | LIBTEST/dbm_blocks_06.inp |
| LIBTEST/dbm_order_N.inp | 58 | 5.0e-14 | 0.0e+00 | 5.0e+00 | 1910924.8949438382 | 1910924.895 | 0 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | 1910924.895 | LIBTEST/dbm_order_N.inp |
| MC/regtest/GEMC_NVT_box1.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.49803069 | 0.49803069 | 0 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | 0.49803069 | MC/regtest/GEMC_NVT_box1.inp |
| MC/regtest/GEMC_NpT_box1.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.49826574 | 0.49826574000000001 | 0 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | 0.49826574 | MC/regtest/GEMC_NpT_box1.inp |
| MC/regtest/GEMC_swap_box1.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.55872200 | 0.55872200000000005 | 0 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | 0.558722 | MC/regtest/GEMC_swap_box1.inp |
| MC/regtest/MC_QS.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -51.34794469 | -51.347944689999999 | 0 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | -51.34794469 | MC/regtest/MC_QS.inp |
| MC/regtest/MC_QS_cluster.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -123.507143733373496 | -123.5071437 | 0 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | -123.5071437 | MC/regtest/MC_QS_cluster.inp |
| MC/regtest/MC_QS_restart.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -51.34909000 | -51.349089999999997 | 0 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | -51.34909 | MC/regtest/MC_QS_restart.inp |
| MC/regtest/canonical.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.55333815 | 0.55333814999999997 | 0 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | 0.55333815 | MC/regtest/canonical.inp |
| MC/regtest/canonical_bias.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.38566238 | 0.38566238000000003 | 0 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | 0.38566238 | MC/regtest/canonical_bias.inp |
| MC/regtest/hmc.inp | 6 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2.49775342 | -2.49775342 | 0 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | -2.49775342 | MC/regtest/hmc.inp |
| MC/regtest/virial.inp | 12 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -.723498E+03 | -723.49800000000005 | 0 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | -723.498 | MC/regtest/virial.inp |
| NEB/regtest-1/2gly_B-NEB.inp | 10 | 3.0e-11 | 3.9e-10 | 7.7e-02 | -0.25722568775297999 | -0.25722568779999999 | 1 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256877 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | -0.2572256878 | NEB/regtest-1/2gly_B-NEB.inp |
| NEB/regtest-1/2gly_CI-NEB.inp | 10 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.18925537289823 | -0.1892553729 | 0 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | -0.1892553729 | NEB/regtest-1/2gly_CI-NEB.inp |
| NEB/regtest-1/2gly_EB-NEB.inp | 10 | 2.0e-03 | 1.0e-03 | 1.9e+00 | 49.324084228911509 | 49.324084229999997 | 0 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.2731937 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.2731937 | 49.2731937 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.32408423 | 49.2731937 | 49.32408423 | NEB/regtest-1/2gly_EB-NEB.inp |
| NEB/regtest-1/2gly_IT-NEB.inp | 10 | 7.0e-12 | 0.0e+00 | 7.0e+02 | 0.38518828458623 | 0.38518828459999999 | 0 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | NEB/regtest-1/2gly_IT-NEB.inp |
| NEB/regtest-2/2gly_DIIS-DNEB.inp | 10 | 8.0e-12 | 0.0e+00 | 8.0e+02 | -1.9198933736066299 | -1.9198933739999999 | 0 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | -1.919893374 | NEB/regtest-2/2gly_DIIS-DNEB.inp |
| NEB/regtest-2/2gly_DIIS-NEB.inp | 10 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -2.6272600252110601 | -2.627260025 | 0 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | -2.627260025 | NEB/regtest-2/2gly_DIIS-NEB.inp |
| NEB/regtest-2/2gly_DIIS-OEP-NEB.inp | 10 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -1.27851383602517 | -1.2785138359999999 | 0 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | -1.278513836 | NEB/regtest-2/2gly_DIIS-OEP-NEB.inp |
| NEB/regtest-2/2gly_DIIS-SD-2.inp | 10 | 1.0e-08 | 3.8e-09 | 2.7e+00 | -1.0649077579087201 | -1.0649077579999999 | 0 | -1.064907758 | -1.064907758 | -1.064907754 | -1.064907758 | -1.064907762 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907758 | -1.064907754 | -1.064907758 | -1.064907762 | -1.064907758 | -1.064907758 | NEB/regtest-2/2gly_DIIS-SD-2.inp |
| NEB/regtest-2/2gly_DIIS-SD-NEB.inp | 10 | 5.0e-10 | 1.1e-10 | 4.6e+00 | -0.92697352461672 | -0.92697352460000004 | 0 | -0.9269735246 | -0.9269735246 | -0.9269735247 | -0.9269735246 | -0.9269735245 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735246 | -0.9269735247 | -0.9269735246 | -0.9269735245 | -0.9269735246 | -0.9269735246 | NEB/regtest-2/2gly_DIIS-SD-NEB.inp |
| NEB/regtest-2/2gly_DIIS-SM.inp | 10 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 1.7582064129930699 | 1.7582064129999999 | 0 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | 1.758206413 | NEB/regtest-2/2gly_DIIS-SM.inp |
| NEB/regtest-3/2gly_IT-NEB-res.inp | 10 | 7.0e-12 | 0.0e+00 | 7.0e+02 | 0.38518828458623 | 0.38518828459999999 | 0 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | 0.3851882846 | NEB/regtest-3/2gly_IT-NEB-res.inp |
| NEB/regtest-3/2gly_IT-NEB.inp | 10 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -0.25218198664331998 | -0.25218198660000002 | 0 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | -0.2521819866 | NEB/regtest-3/2gly_IT-NEB.inp |
| NEB/regtest-4/2gly_IT-NEB-CV-res.inp | 10 | 5.0e-07 | 2.5e-07 | 2.0e+00 | -1.79824935465504 | -1.798249355 | 0 | -1.798249355 | -1.798249355 | -1.798249355 | -1.798249355 | -1.798249355 | -1.798249355 | -1.798249354 | -1.798249354 | -1.798249356 | -1.798249354 | -1.798249355 | -1.798249355 | -1.798249354 | -1.798249355 | -1.798249354 | -1.798249802 | -1.798249356 | -1.798249355 | -1.798249354 | -1.798249354 | -1.798249355 | -1.798249356 | -1.798249356 | -1.798249354 | -1.798249356 | -1.798249356 | -1.798249355 | NEB/regtest-4/2gly_IT-NEB-CV-res.inp |
| NEB/regtest-4/2gly_IT-NEB-CV.inp | 10 | 1.0e-06 | 6.0e-07 | 1.7e+00 | -1.7874528752835901 | -1.7874528750000001 | 0 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787453952 | -1.787452876 | -1.787452875 | -1.787452875 | -1.787452875 | -1.787452876 | -1.787452876 | -1.787452876 | -1.787452875 | -1.787452876 | -1.787452876 | -1.787452875 | NEB/regtest-4/2gly_IT-NEB-CV.inp |
| NEB/regtest-4/NEB-MIXED.inp | 10 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -25.757218922609201 | -25.75721892 | 0 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | -25.75721892 | NEB/regtest-4/NEB-MIXED.inp |
| NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp | 10 | 5.0e-06 | 3.1e-06 | 1.6e+00 | -462.84445967163998 | -462.84453760000002 | 0 | -462.8443112 | -462.844161 | -462.845189 | -462.8445079 | -462.8448592 | -462.8445079 | -462.844399 | -462.8440788 | -462.8440993 | -462.8443233 | -462.8439871 | -462.8445733 | -462.8442875 | -462.8445603 | -462.8445558 | -462.8451729 | -462.8459632 | -462.8454774 | -462.8454881 | -462.8449534 | -462.844238 | -462.8445038 | -462.8453606 | -462.8444959 | -462.8445376 | -462.8452285 | -462.8448725 | NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp |
| NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp | 10 | 1.0e-11 | 2.2e-10 | 4.6e-02 | -462.84379294835571 | -462.84379289999998 | 7 | -462.8437929 | -462.8437929 | -462.843793 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.8437929 | -462.843793 | -462.843793 | -462.843793 | -462.843793 | -462.8437929 | -462.8437929 | -462.8437929 | -462.843793 | -462.8437929 | -462.8437929 | -462.843793 | -462.8437929 | NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp |
| NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375124841615E+04 | 3751.2484159999999 | 0 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | 3751.248416 | NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp |
| NNP/regtest-1/H2O-64_C-NNP_MD-NpT.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375126784023E+04 | 3751.26784 | 0 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | 3751.26784 | NNP/regtest-1/H2O-64_C-NNP_MD-NpT.inp |
| NNP/regtest-1/H2O-64_C-NNP_MD.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375124235844E+04 | 3751.242358 | 0 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | 3751.242358 | NNP/regtest-1/H2O-64_C-NNP_MD.inp |
| NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375124232248E+04 | 3751.2423220000001 | 0 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | 3751.242322 | NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp |
| NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375124124406E+04 | 3751.2412439999998 | 0 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | 3751.241244 | NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp |
| NNP/regtest-1/H2O-64_NNP_MD.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.375124218267E+04 | 3751.2421829999998 | 0 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | 3751.242183 | NNP/regtest-1/H2O-64_NNP_MD.inp |
| NNP/regtest-1/H2O_C-NNP_MD.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.586488095231E+02 | 58.64880952 | 0 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | 58.64880952 | NNP/regtest-1/H2O_C-NNP_MD.inp |
| Pimd/regtest-1/h2o_cmd_nose.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 2.5049926484361770E-002 | 0.025049926480000002 | 0 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | 0.02504992648 | Pimd/regtest-1/h2o_cmd_nose.inp |
| Pimd/regtest-1/h2o_cmd_pile.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 6.7246877655376420E-003 | 0.0067246877659999996 | 0 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | 0.006724687766 | Pimd/regtest-1/h2o_cmd_pile.inp |
| Pimd/regtest-1/h2o_pint_beadwise_constraints_exact.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 2.6566645545283095E-003 | 0.0026566645549999999 | 0 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | 0.002656664555 | Pimd/regtest-1/h2o_pint_beadwise_constraints_exact.inp |
| Pimd/regtest-1/h2o_pint_constraints_exact.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 2.8127812079331727E-003 | 0.0028127812079999999 | 0 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | 0.002812781208 | Pimd/regtest-1/h2o_pint_constraints_exact.inp |
| Pimd/regtest-1/h2o_pint_constraints_nose.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 9.7527488124538198E-003 | 0.0097527488120000005 | 0 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | 0.009752748812 | Pimd/regtest-1/h2o_pint_constraints_nose.inp |
| Pimd/regtest-1/h2o_pint_exact_harm.inp | 9 | 3.0e-14 | 0.0e+00 | 3.0e+00 | 2.8542777100474888E-003 | 0.0028542777099999999 | 0 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | 0.00285427771 | Pimd/regtest-1/h2o_pint_exact_harm.inp |
| Pimd/regtest-1/h2o_pint_fist_nose.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 1.0721132870718006E-002 | 0.01072113287 | 0 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | 0.01072113287 | Pimd/regtest-1/h2o_pint_fist_nose.inp |
| Pimd/regtest-1/h2o_pint_fist_nose_restart.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 1.0723685835629522E-002 | 0.01072368584 | 0 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | 0.01072368584 | Pimd/regtest-1/h2o_pint_fist_nose_restart.inp |
| Pimd/regtest-1/h2o_pint_qs_nose.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.129537082566628 | -17.129537079999999 | 0 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | -17.12953708 | Pimd/regtest-1/h2o_pint_qs_nose.inp |
| Pimd/regtest-1/h2o_pint_qs_nose_restart.inp | 9 | 2.0e-09 | 0.0e+00 | 2.0e+05 | -17.1295368929579 | -17.12953688 | 0 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | -17.12953688 | Pimd/regtest-1/h2o_pint_qs_nose_restart.inp |
| Pimd/regtest-1/h2o_pint_qs_nve.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.137404051037059 | -17.137404050000001 | 0 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | -17.13740405 | Pimd/regtest-1/h2o_pint_qs_nve.inp |
| Pimd/regtest-1/h2o_pint_rpmd.inp | 9 | 2.0e-14 | 0.0e+00 | 2.0e+00 | 1.1503487725277912E-002 | 0.011503487729999999 | 0 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | 0.01150348773 | Pimd/regtest-1/h2o_pint_rpmd.inp |
| Pimd/regtest-1/he32_only.inp | 40 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -2.1415575929544138E-005 | -2.1415575930000001e-05 | 0 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | Pimd/regtest-1/he32_only.inp |
| Pimd/regtest-1/he32_only_restart.inp | 40 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -1.4377236656991897E-005 | -1.4377236660000001e-05 | 0 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | -1.437723666e-05 | Pimd/regtest-1/he32_only_restart.inp |
| Pimd/regtest-1/water-in-helium-lastforce.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 1.0708166830830485E-003 | 0.0010708166829999999 | 0 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | 0.001070816683 | Pimd/regtest-1/water-in-helium-lastforce.inp |
| Pimd/regtest-1/water-in-helium-restart.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 1.0716120146125518E-003 | 0.0010716120149999999 | 0 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | 0.001071612015 | Pimd/regtest-1/water-in-helium-restart.inp |
| Pimd/regtest-1/water-in-helium.inp | 9 | 7.0e-14 | 0.0e+00 | 7.0e+00 | 1.0717546824070511E-003 | 0.0010717546819999999 | 0 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | 0.001071754682 | Pimd/regtest-1/water-in-helium.inp |
| Pimd/regtest-2/centroid_velocity_init.inp | 9 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.32999751991202331 | 0.32999751989999998 | 0 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | 0.3299975199 | Pimd/regtest-2/centroid_velocity_init.inp |
| Pimd/regtest-2/he32_density.inp | 40 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -2.1415575929544138E-005 | -2.1415575930000001e-05 | 0 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | -2.141557593e-05 | Pimd/regtest-2/he32_density.inp |
| Pimd/regtest-2/he32_only_worm.inp | 40 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 3.2848032583585659E-004 | 0.00032848032580000001 | 0 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | 0.0003284803258 | Pimd/regtest-2/he32_only_worm.inp |
| Pimd/regtest-2/he32_only_worm_restart.inp | 40 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 3.1056893819001927E-004 | 0.0003105689382 | 0 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | 0.0003105689382 | Pimd/regtest-2/he32_only_worm_restart.inp |
| Pimd/regtest-2/w512_pint_gle.inp | 9 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -3.5646497002020765 | -3.5646496999999999 | 0 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | -3.5646497 | Pimd/regtest-2/w512_pint_gle.inp |
| Pimd/regtest-2/w512_pint_nose.inp | 9 | 8.0e-14 | 0.0e+00 | 8.0e+00 | 9.5780711530210407 | 9.5780711529999998 | 0 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | 9.578071153 | Pimd/regtest-2/w512_pint_nose.inp |
| Pimd/regtest-2/w512_pint_piglet.inp | 9 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 218.99114652708764 | 218.99114650000001 | 0 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | 218.9911465 | Pimd/regtest-2/w512_pint_piglet.inp |
| Pimd/regtest-2/w512_pint_pile.inp | 9 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 3.1079980573539614 | 3.1079980570000001 | 0 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | 3.107998057 | Pimd/regtest-2/w512_pint_pile.inp |
| Pimd/regtest-2/w512_pint_qtb_fp0.inp | 9 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 3.1097152626523572 | 3.109715263 | 0 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | 3.109715263 | Pimd/regtest-2/w512_pint_qtb_fp0.inp |
| Pimd/regtest-2/w512_pint_qtb_fp1-1.restart | 9 | 4.0e-10 | 0.0e+00 | 4.0e+04 | 3.1548759203858978 | 3.1548759199999998 | 0 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | 3.15487592 | Pimd/regtest-2/w512_pint_qtb_fp1-1.restart |
| Pimd/regtest-2/w512_pint_qtb_fp1.inp | 9 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 3.1102704018032394 | 3.1102704019999998 | 0 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | 3.110270402 | Pimd/regtest-2/w512_pint_qtb_fp1.inp |
| Pimd/regtest-2/water-in-helium-striding.inp | 9 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 9.2149634888323367E-002 | 0.092149634889999998 | 0 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | 0.09214963489 | Pimd/regtest-2/water-in-helium-striding.inp |
| Pimd/regtest-2/water-in-helium-worm.inp | 9 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -4.2435303435780906E-004 | -0.00042435303439999997 | 0 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | -0.0004243530344 | Pimd/regtest-2/water-in-helium-worm.inp |
| Pimd/regtest-2/water-micro-helium-therminit.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 1.0713749938279485E-003 | 0.0010713749940000001 | 0 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | 0.001071374994 | Pimd/regtest-2/water-micro-helium-therminit.inp |
| Pimd/regtest-2/water-micro-helium.inp | 9 | 1.0e-13 | 0.0e+00 | 1.0e+01 | 1.0713489620190466E-003 | 0.001071348962 | 0 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | 0.001071348962 | Pimd/regtest-2/water-micro-helium.inp |
| Pimd/regtest-2/water_in_helium_nnp.inp | 9 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 0.188542848154504 | 0.1885428482 | 0 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | 0.1885428482 | Pimd/regtest-2/water_in_helium_nnp.inp |
| QMMM/DFTB/regtest/epc_1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.07357205844602 | -4.0735720579999999 | 0 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | -4.073572058 | QMMM/DFTB/regtest/epc_1.inp |
| QMMM/DFTB/regtest/epc_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.0735502369332997 | -4.0735502370000001 | 0 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | QMMM/DFTB/regtest/epc_2.inp |
| QMMM/DFTB/regtest/epc_3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.1050091079608704 | -4.105009108 | 0 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | -4.105009108 | QMMM/DFTB/regtest/epc_3.inp |
| QMMM/DFTB/regtest/epc_4.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.0735802037711499 | -4.0735802039999998 | 0 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | -4.073580204 | QMMM/DFTB/regtest/epc_4.inp |
| QMMM/DFTB/regtest/wdim_nonscc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.1049845014555002 | -4.1049845009999997 | 0 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | -4.104984501 | QMMM/DFTB/regtest/wdim_nonscc.inp |
| QMMM/DFTB/regtest/wdim_scc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.0735502369332997 | -4.0735502370000001 | 0 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | -4.073550237 | QMMM/DFTB/regtest/wdim_scc.inp |
| QMMM/DFTB/regtest/wdimmc_nonscc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.10169797261567 | -4.1016979730000003 | 0 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | -4.101697973 | QMMM/DFTB/regtest/wdimmc_nonscc.inp |
| QMMM/DFTB/regtest/wdimmc_scc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.07060757309577 | -4.0706075730000002 | 0 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | -4.070607573 | QMMM/DFTB/regtest/wdimmc_scc.inp |
| QMMM/QS/regtest-1/Ar-qmmm.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -5.23877205327694 | -5.2387720529999999 | 0 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | -5.238772053 | QMMM/QS/regtest-1/Ar-qmmm.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.55275159465312 | -16.55275159 | 0 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | -16.55275159 | QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.76034008277382 | -16.760340079999999 | 0 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | -16.76034008 | QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -16.5977721447 | -16.59777214 | 0 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | -16.59777214 | QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -16.85836829399367 | -16.858368290000001 | 0 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | -16.85836829 | QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp | 1 | 9.0e-13 | 0.0e+00 | 9.0e+01 | -16.67363982385439 | -16.673639819999998 | 0 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | -16.67363982 | QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -17.1808434448 | -17.18084344 | 0 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | -17.18084344 | QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp | 7 | 6.0e-12 | 0.0e+00 | 6.0e+02 | -17.1591059585 | -17.159105960000002 | 0 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | -17.15910596 | QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -17.1808130385 | -17.18081304 | 0 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | -17.18081304 | QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -17.1808263887 | -17.18082639 | 0 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | -17.18082639 | QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp | 7 | 6.0e-12 | 0.0e+00 | 6.0e+02 | -17.4328106395 | -17.43281064 | 0 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp | 7 | 6.0e-12 | 0.0e+00 | 6.0e+02 | -17.4328106395 | -17.43281064 | 0 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | -17.43281064 | QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.86188849951898 | -16.861888499999999 | 0 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -16.83342020737120 | -16.83342021 | 0 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | -16.83342021 | QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -16.8201504947 | -16.82015049 | 0 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | -16.82015049 | QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.86188849951898 | -16.861888499999999 | 0 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | -16.8618885 | QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -16.78375982393304 | -16.78375982 | 0 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | -16.78375982 | QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.89896479548539 | -16.898964800000002 | 0 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | -16.8989648 | QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.87501328403041 | -16.875013280000001 | 0 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | -16.87501328 | QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.69361998788292 | -16.693619989999998 | 0 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | -16.69361999 | QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp |
| QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp | 1 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -50.19552620361094 | -50.195526200000003 | 0 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | -50.1955262 | QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp |
| QMMM/QS/regtest-1/H2O-qmmm-noelectrostatics.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.86180642492571 | -16.861806420000001 | 0 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | -16.86180642 | QMMM/QS/regtest-1/H2O-qmmm-noelectrostatics.inp |
| QMMM/QS/regtest-1/H2O-qmmm-none-1.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -16.8984814276 | -16.89848143 | 0 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | -16.89848143 | QMMM/QS/regtest-1/H2O-qmmm-none-1.inp |
| QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -33.47241414134874 | -33.472414139999998 | 0 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | -33.47241414 | QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.91328069126081 | -12.913280690000001 | 0 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | -12.91328069 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.91297474165067 | -12.912974739999999 | 0 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | -12.91297474 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.91332340555361 | -12.91332341 | 0 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | -12.91332341 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.91325023093564 | -12.913250229999999 | 0 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | -12.91325023 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.91299456139047 | -12.91299456 | 0 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | -12.91299456 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.91325018773841 | -12.913250189999999 | 0 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | -12.91325019 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.91325925146546 | -12.913259249999999 | 0 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | -12.91325925 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.913367183821659 | -12.91336718 | 0 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | -12.91336718 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.9133675363151 | -12.913367539999999 | 0 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | -12.91336754 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.90417644796692 | -12.90417645 | 0 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | -12.90417645 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.90712061196071 | -12.90712061 | 0 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | -12.90712061 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.90733560862245 | -12.907335610000001 | 0 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | -12.90733561 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp | 1 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -12.92642686633922 | -12.92642687 | 0 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | -12.92642687 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.922306022304049 | -12.922306020000001 | 0 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | -12.92230602 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.91849696653665 | -12.91849697 | 0 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | -12.91849697 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.91621682584684 | -12.91621683 | 0 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | -12.91621683 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp |
| QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.914371661785999 | -12.91437166 | 0 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | -12.91437166 | QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.91834967974590 | -12.91834968 | 0 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | -12.91834968 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.91820135888607 | -12.918201359999999 | 0 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | -12.91820136 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.9184714476065 | -12.91847145 | 0 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | -12.91847145 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.91841635717047 | -12.91841636 | 0 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | -12.91841636 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.91812153532482 | -12.91812154 | 0 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | -12.91812154 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.91839103491836 | -12.91839103 | 0 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | -12.91839103 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.91855954617379 | -12.918559549999999 | 0 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | -12.91855955 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.91861259602525 | -12.918612599999999 | 0 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | -12.9186126 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.91839462799581 | -12.91839463 | 0 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | -12.91839463 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.90734521130708 | -12.907345210000001 | 0 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | -12.90734521 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.912834083299121 | -12.91283408 | 0 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | -12.91283408 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.91058208430419 | -12.910582079999999 | 0 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | -12.91058208 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -12.94682754743678 | -12.94682755 | 0 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | -12.94682755 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.92452860733718 | -12.924528609999999 | 0 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | -12.92452861 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -12.92123918724425 | -12.92123919 | 0 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | -12.92123919 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.91960951301941 | -12.919609510000001 | 0 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | -12.91960951 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp |
| QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -12.91867786991166 | -12.91867787 | 0 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | -12.91867787 | QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp |
| QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -27.4305594836 | -27.430559479999999 | 0 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | -27.43055948 | QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -27.99541166137045 | -27.995411659999998 | 0 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | -27.99541166 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -27.99615935897715 | -27.99615936 | 0 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | -27.99615936 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp | 7 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -58.7819435511 | -58.781943550000001 | 0 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | -58.78194355 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -69.4186451942 | -69.418645190000007 | 0 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | -69.41864519 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -14.31222248410887 | -14.312222480000001 | 0 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.5644203760 | -14.56442038 | 0 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | -14.56442038 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.28646466174783 | -16.28646466 | 0 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | -16.28646466 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -14.20640099562936 | -14.206401 | 0 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | -14.206401 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -14.28544754084353 | -14.28544754 | 0 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | -14.28544754 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -14.31222248410887 | -14.312222480000001 | 0 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | -14.31222248 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -14.81644226181260 | -14.816442260000001 | 0 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | -14.81644226 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp |
| QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.5593809076 | -14.55938091 | 0 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | -14.55938091 | QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp |
| QMMM/QS/regtest-3/constr.inp | 7 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -28.231415141199999 | -28.231415139999999 | 0 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | -28.23141514 | QMMM/QS/regtest-3/constr.inp |
| QMMM/QS/regtest-3/constr_hb_mm.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -30.72831524249530 | -30.728315240000001 | 0 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | -30.72831524 | QMMM/QS/regtest-3/constr_hb_mm.inp |
| QMMM/QS/regtest-3/constr_hb_qm.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -30.55019251858206 | -30.55019252 | 0 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | -30.55019252 | QMMM/QS/regtest-3/constr_hb_qm.inp |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -487.25602648630161 | -487.25602650000002 | 0 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | -487.2560265 | QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -487.31898448582240 | -487.3189845 | 0 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | -487.3189845 | QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp |
| QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -488.02714102063817 | -488.02714099999997 | 0 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | -488.027141 | QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp |
| QMMM/QS/regtest-3/water_3_dist.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.171314409828E+02 | -17.131440980000001 | 0 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | -17.13144098 | QMMM/QS/regtest-3/water_3_dist.inp |
| QMMM/QS/regtest-4/acn-conn-1.inp | 1 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -291.88277947852032 | -291.88277950000003 | 0 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | -291.8827795 | QMMM/QS/regtest-4/acn-conn-1.inp |
| QMMM/QS/regtest-4/acn-qmmm-re.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.78512402427952 | -14.78512402 | 0 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | -14.78512402 | QMMM/QS/regtest-4/acn-qmmm-re.inp |
| QMMM/QS/regtest-4/crys_per_qmmm.inp | 1 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -0.08375440741138 | -0.083754407409999995 | 0 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | QMMM/QS/regtest-4/crys_per_qmmm.inp |
| QMMM/QS/regtest-4/crys_per_qmmm_anal.inp | 1 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -0.03306937253896 | -0.033069372540000003 | 0 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | -0.03306937254 | QMMM/QS/regtest-4/crys_per_qmmm_anal.inp |
| QMMM/QS/regtest-4/crys_per_qmmm_none.inp | 1 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -0.08375440741161 | -0.083754407409999995 | 0 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | -0.08375440741 | QMMM/QS/regtest-4/crys_per_qmmm_none.inp |
| QMMM/QS/regtest-4/crys_per_qmmm_spln.inp | 1 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -0.03306936689191 | -0.03306936689 | 0 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | -0.03306936689 | QMMM/QS/regtest-4/crys_per_qmmm_spln.inp |
| QMMM/QS/regtest-4/wat_nacl.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.691503876246994 | -16.691503879999999 | 0 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | -16.69150388 | QMMM/QS/regtest-4/wat_nacl.inp |
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp | 75 | 5.0e-10 | 0.0e+00 | 5.0e+04 | 0.318940758387 | 0.31894075840000002 | 0 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp | |||||||||
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp | 75 | 5.0e-10 | 0.0e+00 | 5.0e+04 | 0.318940758387 | 0.31894075840000002 | 0 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | 0.3189407584 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp | |||||||||
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp | 11 | 1.0e-09 | 7.8e-10 | 1.3e+00 | -2.564762048904492 | -2.564762048 | 0 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.56476205 | -2.564762047 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp | |||||||||
| QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp | 11 | 2.0e-09 | 7.8e-10 | 2.6e+00 | -2.564762048791228 | -2.564762048 | 0 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.56476205 | -2.564762047 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | -2.564762048 | QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp | |||||||||
| QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp | 1 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -2.95332848940723 | -2.953328489 | 0 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | -2.953328489 | QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp | |||||||||
| QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp | 7 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -28.042197352500001 | -28.042197349999999 | 0 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | -28.04219735 | QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp | ||
| QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -156.88271046728136 | -156.8827105 | 0 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | -156.8827105 | QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp | ||
| QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -15.85173442489609 | -15.85173442 | 0 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | -15.85173442 | QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp | ||
| QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.6043379384 | -17.604337940000001 | 0 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | -17.60433794 | QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp | ||
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -1.11673069976103 | -1.1167307 | 0 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -1.11673069976103 | -1.1167307 | 0 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -1.15440438005054 | -1.1544043799999999 | 0 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | -1.15440438 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -1.11673069976121 | -1.1167307 | 0 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | -1.1167307 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp |
| QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -1.11520145054562 | -1.1152014509999999 | 0 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | -1.115201451 | QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp |
| QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -28.00745026098060 | -28.007450259999999 | 0 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | -28.00745026 | QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp |
| QMMM/QS/regtest-shell-pol/input_rigid.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -178.836492429973987 | -178.8364924 | 0 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | QMMM/QS/regtest-shell-pol/input_rigid.inp |
| QMMM/QS/regtest-shell-pol/input_shell.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -178.836492433542986 | -178.8364924 | 0 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | -178.8364924 | QMMM/QS/regtest-shell-pol/input_shell.inp |
| QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.663397284084E+03 | -663.39728409999998 | 0 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | -663.3972841 | QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp |
| QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -481.71605988300001 | -481.7160599 | 0 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | -481.7160599 | QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp |
| QMMM/SE/regtest/h2_dbg_-2.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -14.74473538369448 | -14.74473538 | 0 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | -14.74473538 | QMMM/SE/regtest/h2_dbg_-2.inp |
| QMMM/SE/regtest/h2_dbg_-2_2.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -316.51427641772011 | -316.51427640000003 | 0 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | -316.5142764 | QMMM/SE/regtest/h2_dbg_-2_2.inp |
| QMMM/SE/regtest/h2_dbg_0.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.752127006152E-02 | -0.0075212700619999998 | 0 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | -0.007521270062 | QMMM/SE/regtest/h2_dbg_0.inp |
| QMMM/SE/regtest/h2_dbg_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.744910443617E-01 | 0.074491044359999994 | 0 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | 0.07449104436 | QMMM/SE/regtest/h2_dbg_1.inp |
| QMMM/SE/regtest/mol.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.713831957463E+02 | -71.383195749999999 | 0 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | -71.38319575 | QMMM/SE/regtest/mol.inp |
| QMMM/SE/regtest/mol_CSVR_gen1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.376904929147E+02 | -37.690492910000003 | 0 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | -37.69049291 | QMMM/SE/regtest/mol_CSVR_gen1.inp |
| QMMM/SE/regtest/mol_CSVR_gen2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.376750907406E+02 | -37.675090740000002 | 0 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | -37.67509074 | QMMM/SE/regtest/mol_CSVR_gen2.inp |
| QMMM/SE/regtest/mol_CSVR_gen3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.377007451987E+02 | -37.7007452 | 0 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | -37.7007452 | QMMM/SE/regtest/mol_CSVR_gen3.inp |
| QMMM/SE/regtest/mol_sph_cut.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.707096968263E+02 | -70.709696829999999 | 0 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | -70.70969683 | QMMM/SE/regtest/mol_sph_cut.inp |
| QMMM/SE/regtest/water_3.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.127773471727E+02 | -12.777347170000001 | 0 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | -12.77734717 | QMMM/SE/regtest/water_3.inp |
| QMMM/SE/regtest/water_3_NOwalls.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.127907027267E+02 | -12.79070273 | 0 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | -12.79070273 | QMMM/SE/regtest/water_3_NOwalls.inp |
| QMMM/SE/regtest/water_3_fdbg.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -348.94150458005100 | -348.94150459999997 | 0 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | -348.9415046 | QMMM/SE/regtest/water_3_fdbg.inp |
| QMMM/SE/regtest/water_3_fdbg_inv.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -352.12828908277055 | -352.12828910000002 | 0 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | -352.1282891 | QMMM/SE/regtest/water_3_fdbg_inv.inp |
| QMMM/SE/regtest/water_3_full.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -12.8190719912 | -12.819071989999999 | 0 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | -12.81907199 | QMMM/SE/regtest/water_3_full.inp |
| QMMM/SE/regtest/water_3_full_num.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -12.8190719693 | -12.81907197 | 0 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | -12.81907197 | QMMM/SE/regtest/water_3_full_num.inp |
| QMMM/SE/regtest/water_3_walls.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.127764135533E+02 | -12.776413549999999 | 0 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | -12.77641355 | QMMM/SE/regtest/water_3_walls.inp |
| QMMM/SE/regtest/water_3_walls_q.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.127866977452E+02 | -12.78669775 | 0 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | -12.78669775 | QMMM/SE/regtest/water_3_walls_q.inp |
| QMMM/SE/regtest/zwitt.inp | 2 | 6.0e-12 | 0.0e+00 | 6.0e+02 | -0.336338875788E+02 | -33.63388758 | 0 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | -33.63388758 | QMMM/SE/regtest/zwitt.inp |
| QMMM/SE/regtest_2/Si_tersoff_qmmm.inp | 3 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -3418.0680930896369 | -3418.0680929999999 | 0 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | -3418.068093 | QMMM/SE/regtest_2/Si_tersoff_qmmm.inp |
| QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.913069017786E+01 | -9.130690178 | 0 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | -9.130690178 | QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp |
| QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.913127863162E+01 | -9.1312786320000008 | 0 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | -9.131278632 | QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp |
| QMMM/SE/regtest_2/water_colv_excl_mm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128071776255E+02 | -12.80717763 | 0 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | -12.80717763 | QMMM/SE/regtest_2/water_colv_excl_mm.inp |
| QMMM/SE/regtest_2/water_colv_excl_qm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128078086386E+02 | -12.807808639999999 | 0 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | -12.80780864 | QMMM/SE/regtest_2/water_colv_excl_qm.inp |
| QMMM/SE/regtest_2/water_fixd_excl_mm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128094856912E+02 | -12.809485690000001 | 0 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | -12.80948569 | QMMM/SE/regtest_2/water_fixd_excl_mm.inp |
| QMMM/SE/regtest_2/water_fixd_excl_qm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128087667071E+02 | -12.80876671 | 0 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | -12.80876671 | QMMM/SE/regtest_2/water_fixd_excl_qm.inp |
| QMMM/SE/regtest_2/water_g3x3_excl_mm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128057061878E+02 | -12.80570619 | 0 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | -12.80570619 | QMMM/SE/regtest_2/water_g3x3_excl_mm.inp |
| QMMM/SE/regtest_2/water_g3x3_excl_qm.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128090813557E+02 | -12.80908136 | 0 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | -12.80908136 | QMMM/SE/regtest_2/water_g3x3_excl_qm.inp |
| QMMM/xTB/regtest/epc_1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77019903377017 | -5.770199034 | 0 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | QMMM/xTB/regtest/epc_1.inp |
| QMMM/xTB/regtest/epc_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77017237051011 | -5.7701723710000001 | 0 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | QMMM/xTB/regtest/epc_2.inp |
| QMMM/xTB/regtest/epc_3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77019903377017 | -5.770199034 | 0 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | -5.770199034 | QMMM/xTB/regtest/epc_3.inp |
| QMMM/xTB/regtest/epc_4.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77021119370205 | -5.7702111939999998 | 0 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | -5.770211194 | QMMM/xTB/regtest/epc_4.inp |
| QMMM/xTB/regtest/wdim_nonscc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77017237051011 | -5.7701723710000001 | 0 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | QMMM/xTB/regtest/wdim_nonscc.inp |
| QMMM/xTB/regtest/wdim_scc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.77017237051011 | -5.7701723710000001 | 0 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | -5.770172371 | QMMM/xTB/regtest/wdim_scc.inp |
| QMMM/xTB/regtest/wdimmc_nonscc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.76659939309740 | -5.7665993929999999 | 0 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | QMMM/xTB/regtest/wdimmc_nonscc.inp |
| QMMM/xTB/regtest/wdimmc_scc.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -5.76659939309740 | -5.7665993929999999 | 0 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | -5.766599393 | QMMM/xTB/regtest/wdimmc_scc.inp |
| QS/C.inp | 1 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -5.3386305984555102 | -5.3386305979999999 | 0 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | -5.338630598 | QS/C.inp |
| QS/regtest-LnPP2/cecl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -77.31559707496631 | -77.315597069999995 | 0 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | -77.31559707 | QS/regtest-LnPP2/cecl3.inp |
| QS/regtest-LnPP2/dycl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -83.38393687140470 | -83.383936869999999 | 0 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | -83.38393687 | QS/regtest-LnPP2/dycl3.inp |
| QS/regtest-LnPP2/ercl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -84.72562058356527 | -84.725620579999998 | 0 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | -84.72562058 | QS/regtest-LnPP2/ercl3.inp |
| QS/regtest-LnPP2/eucl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -81.46010323237014 | -81.460103230000001 | 0 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | -81.46010323 | QS/regtest-LnPP2/eucl3.inp |
| QS/regtest-LnPP2/gdcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -82.08536205402194 | -82.085362050000001 | 0 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | -82.08536205 | QS/regtest-LnPP2/gdcl3.inp |
| QS/regtest-LnPP2/hocl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -84.04982298690273 | -84.049822989999996 | 0 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | -84.04982299 | QS/regtest-LnPP2/hocl3.inp |
| QS/regtest-LnPP2/lucl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -86.48488077721177 | -86.484880779999997 | 0 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | -86.48488078 | QS/regtest-LnPP2/lucl3.inp |
| QS/regtest-LnPP2/ndcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -79.61092934924595 | -79.610929350000006 | 0 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | -79.61092935 | QS/regtest-LnPP2/ndcl3.inp |
| QS/regtest-LnPP2/pmcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -79.80305283944482 | -79.803052840000007 | 0 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | -79.80305284 | QS/regtest-LnPP2/pmcl3.inp |
| QS/regtest-LnPP2/prcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -78.91224828674710 | -78.912248289999994 | 0 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | -78.91224829 | QS/regtest-LnPP2/prcl3.inp |
| QS/regtest-LnPP2/smcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -80.73520444340637 | -80.735204440000004 | 0 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | -80.73520444 | QS/regtest-LnPP2/smcl3.inp |
| QS/regtest-LnPP2/tbcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -82.73896727355218 | -82.738967270000003 | 0 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | -82.73896727 | QS/regtest-LnPP2/tbcl3.inp |
| QS/regtest-LnPP2/tmcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -85.00748037087227 | -85.007480369999996 | 0 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | -85.00748037 | QS/regtest-LnPP2/tmcl3.inp |
| QS/regtest-LnPP2/ybcl3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -85.87918090026510 | -85.879180899999994 | 0 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | -85.8791809 | QS/regtest-LnPP2/ybcl3.inp |
| QS/regtest-admm-1/CH3-BP-MO_DIAG.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -7.36936246287967 | -7.3693624629999999 | 0 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | QS/regtest-admm-1/CH3-BP-MO_DIAG.inp | ||
| QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -7.36936246287966 | -7.3693624629999999 | 0 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp | ||
| QS/regtest-admm-1/CH3-BP-NONE.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -7.36784986947964 | -7.3678498689999996 | 0 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | QS/regtest-admm-1/CH3-BP-NONE.inp | ||
| QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -7.39804794172732 | -7.3980479419999998 | 0 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | -7.398047942 | QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp | ||
| QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -38.83705343348557 | -38.837053429999997 | 0 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | -38.83705343 | QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp | ||
| QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -7.40339636702633 | -7.403396367 | 0 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | -7.403396367 | QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp | ||
| QS/regtest-admm-1/H2-admm-rtp.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.76379607928513 | -0.76379607930000004 | 0 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | -0.7637960793 | QS/regtest-admm-1/H2-admm-rtp.inp | ||
| QS/regtest-admm-1/H2-admm-rtp_restart.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.76379608071662 | -0.76379608070000005 | 0 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | -0.7637960807 | QS/regtest-admm-1/H2-admm-rtp_restart.inp | ||
| QS/regtest-admm-1/H2O-admm-emd.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.167643118299E+02 | -16.76431183 | 0 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | -16.76431183 | QS/regtest-admm-1/H2O-admm-emd.inp | ||
| QS/regtest-admm-2/CH3-BP-CAUCHY.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -7.36936246287966 | -7.3693624629999999 | 0 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | QS/regtest-admm-2/CH3-BP-CAUCHY.inp | ||
| QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -7.40082080371464 | -7.4008208040000003 | 0 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp | ||
| QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -7.36936246287966 | -7.3693624629999999 | 0 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp | ||
| QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -7.40082080371464 | -7.4008208040000003 | 0 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | -7.400820804 | QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp | ||
| QS/regtest-admm-2/CH4-BP-MO_DIAG.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -8.07859057522753 | -8.0785905749999998 | 0 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | QS/regtest-admm-2/CH4-BP-MO_DIAG.inp | ||
| QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -8.07859057522753 | -8.0785905749999998 | 0 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp | ||
| QS/regtest-admm-2/CH4-BP-NONE.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -8.07630758920436 | -8.0763075890000007 | 0 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | QS/regtest-admm-2/CH4-BP-NONE.inp | ||
| QS/regtest-admm-3/CH4-BP-CAUCHY.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -8.07859057522754 | -8.0785905749999998 | 0 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | QS/regtest-admm-3/CH4-BP-CAUCHY.inp | ||
| QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -8.07921185105874 | -8.0792118510000002 | 0 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp | ||
| QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -8.07859057522753 | -8.0785905749999998 | 0 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp | ||
| QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -8.07921185105874 | -8.0792118510000002 | 0 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | -8.079211851 | QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp | ||
| QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -8.07712136198516 | -8.0771213619999997 | 0 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | -8.077121362 | QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp | ||
| QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp | 1 | 2.0e-07 | 2.0e-10 | 9.9e+02 | -0.49529003346435002 | -0.4952900335 | 0 | -0.4952900335 | -0.4952900335 | -0.4952900335 | -0.4952900335 | -0.4952900335 | -0.4952900334 | -0.4952900334 | -0.4952900335 | -0.4952900335 | -0.4952900335 | -0.4952900335 | -0.4952900335 | -0.4952900334 | -0.4952900334 | -0.4952900335 | -0.4952900334 | -0.4952900334 | -0.4952900335 | -0.4952900335 | -0.4952900335 | -0.4952900335 | -0.4952900335 | -0.4952900335 | -0.4952900335 | -0.4952900335 | QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp | ||
| QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -0.45795647554813002 | -0.45795647550000002 | 0 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp | ||
| QS/regtest-admm-3/admm_dbcsr_thread_dist.inp | 1 | 6.0e-07 | 4.0e-07 | 1.5e+00 | -217.925807548683224 | -217.9258245 | 0 | -217.9258316 | -217.9258316 | -217.9258042 | -217.9258075 | -217.9258831 | -217.9258075 | -217.9258075 | -217.9258256 | -217.9258256 | -217.9258256 | -217.9258256 | -217.9258075 | -217.9258075 | -217.9258346 | -217.9259124 | -217.9258631 | -217.9258128 | -217.9258335 | -217.9258075 | -217.9258075 | -217.9258042 | -217.9258075 | -217.9258245 | -217.9258256 | -217.9258195 | QS/regtest-admm-3/admm_dbcsr_thread_dist.inp | ||
| QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -34.07703448825141 | -34.077034490000003 | 0 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp | ||
| QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -34.07711205541384 | -34.077112059999997 | 0 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | -34.07711206 | QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp | ||
| QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -34.07703448825141 | -34.077034490000003 | 0 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp | ||
| QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -0.49553675525916002 | -0.49553675530000002 | 0 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | -0.4955367553 | QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp | ||
| QS/regtest-admm-4/MD-1.inp | 1 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -8.0907001008828097 | -8.0907001009999995 | 0 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | -8.090700101 | QS/regtest-admm-4/MD-1.inp | ||
| QS/regtest-admm-4/MD-2_OT.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -8.0881569069021495 | -8.0881569070000001 | 0 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | -8.088156907 | QS/regtest-admm-4/MD-2_OT.inp | ||
| QS/regtest-admm-4/MD-2_no_OT.inp | 1 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -8.0881759470416394 | -8.0881759469999999 | 0 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | -8.088175947 | QS/regtest-admm-4/MD-2_no_OT.inp | ||
| QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -34.07703448825141 | -34.077034490000003 | 0 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | -34.07703449 | QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp | ||
| QS/regtest-admm-dm/CH3-BP-McWeeny.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -7.36936245523571 | -7.3693624550000001 | 0 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | -7.369362455 | QS/regtest-admm-dm/CH3-BP-McWeeny.inp | ||
| QS/regtest-admm-dm/CH3-BP-NONE_DM.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -7.36784986947964 | -7.3678498689999996 | 0 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | -7.367849869 | QS/regtest-admm-dm/CH3-BP-NONE_DM.inp | ||
| QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -7.39804787149080 | -7.3980478710000002 | 0 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | -7.398047871 | QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp | ||
| QS/regtest-admm-dm/CH4-BP-NONE_DM.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -8.07630758920456 | -8.0763075890000007 | 0 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | -8.076307589 | QS/regtest-admm-dm/CH4-BP-NONE_DM.inp | ||
| QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -8.07712135364825 | -8.0771213540000009 | 0 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | -8.077121354 | QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp | ||
| QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -0.45795647554813002 | -0.45795647550000002 | 0 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | -0.4579564755 | QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp | ||
| QS/regtest-admm-gapw/CH3-BP-CAUCHY.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.34857884918407 | -7.3485788489999999 | 0 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | QS/regtest-admm-gapw/CH3-BP-CAUCHY.inp | ||
| QS/regtest-admm-gapw/CH3-BP-MO_DIAG.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.34857884918408 | -7.3485788489999999 | 0 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | QS/regtest-admm-gapw/CH3-BP-MO_DIAG.inp | ||
| QS/regtest-admm-gapw/CH3-BP-MO_NO_DIAG.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.34857884918410 | -7.3485788489999999 | 0 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | -7.348578849 | QS/regtest-admm-gapw/CH3-BP-MO_NO_DIAG.inp | ||
| QS/regtest-admm-gapw/CH4-BP-CAUCHY_SUBSPACE.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -8.05244367959413 | -8.0524436799999997 | 0 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | -8.05244368 | QS/regtest-admm-gapw/CH4-BP-CAUCHY_SUBSPACE.inp | ||
| QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.50560527586196 | -0.50560527590000004 | 0 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | -0.5056052759 | QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp | ||
| QS/regtest-admm-gapw/H2-geo-ALL.inp | 1 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -1.15560300364748 | -1.155603004 | 0 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | -1.155603004 | QS/regtest-admm-gapw/H2-geo-ALL.inp | ||
| QS/regtest-admm-gapw/H2-geo-XC.inp | 1 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -1.15201574159787 | -1.1520157419999999 | 0 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | -1.152015742 | QS/regtest-admm-gapw/H2-geo-XC.inp | ||
| QS/regtest-admm-gapw/H2O-ADMMP-OPTX.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16.84585714177486 | -16.84585714 | 0 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | -16.84585714 | QS/regtest-admm-gapw/H2O-ADMMP-OPTX.inp | ||
| QS/regtest-admm-gapw/H2O-ADMMP-XC.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16.85600729246631 | -16.856007290000001 | 0 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | -16.85600729 | QS/regtest-admm-gapw/H2O-ADMMP-XC.inp | ||
| QS/regtest-admm-gapw/H2O-admm-emd.inp | 2 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -0.167606735386E+02 | -16.760673539999999 | 0 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | -16.76067354 | QS/regtest-admm-gapw/H2O-admm-emd.inp | ||
| QS/regtest-admm-gapw/MD-1.inp | 1 | 5.0e-10 | 1.2e-10 | 4.0e+00 | -8.05212222523879 | -8.0521222249999997 | 0 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122224 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | -8.052122225 | QS/regtest-admm-gapw/MD-1.inp | ||
| QS/regtest-admm-gapw/MD-2-ALL.inp | 1 | 5.0e-10 | 2.5e-10 | 2.0e+00 | -8.05318571814679 | -8.053185719 | 0 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.05318572 | -8.053185719 | -8.053185721 | -8.053185718 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.053185719 | -8.05318572 | QS/regtest-admm-gapw/MD-2-ALL.inp | ||
| QS/regtest-admm-gapw/O2-triplet-ADMMS.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -31.31453544662221 | -31.314535450000001 | 0 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | -31.31453545 | QS/regtest-admm-gapw/O2-triplet-ADMMS.inp | ||
| QS/regtest-admm-libxc/H2O-BP-BECKEX.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.172192115148068 | -17.172192119999998 | 0 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | -17.17219212 | QS/regtest-admm-libxc/H2O-BP-BECKEX.inp | ||
| QS/regtest-admm-libxc/H2O-BP-Coul.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.172925552133442 | -17.172925549999999 | 0 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | QS/regtest-admm-libxc/H2O-BP-Coul.inp | ||
| QS/regtest-admm-libxc/H2O-BP-OPTX.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.173082884557527 | -17.173082879999999 | 0 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | -17.17308288 | QS/regtest-admm-libxc/H2O-BP-OPTX.inp | ||
| QS/regtest-admm-libxc/H2O-BP-PBEX.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.172925552119032 | -17.172925549999999 | 0 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | -17.17292555 | QS/regtest-admm-libxc/H2O-BP-PBEX.inp | ||
| QS/regtest-admm-libxc/H2O-BP-cl-trunc.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.629884992387993 | -17.629884990000001 | 0 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | -17.62988499 | QS/regtest-admm-libxc/H2O-BP-cl-trunc.inp | ||
| QS/regtest-admm-libxc/H2O-BP-cl.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.635078754585429 | -17.635078750000002 | 0 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | -17.63507875 | QS/regtest-admm-libxc/H2O-BP-cl.inp | ||
| QS/regtest-admm-libxc/H2O-BP-lr.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -16.689871565334784 | -16.689871570000001 | 0 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | -16.68987157 | QS/regtest-admm-libxc/H2O-BP-lr.inp | ||
| QS/regtest-admm-libxc/H2O-BP-sr.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -16.712074689018060 | -16.712074690000001 | 0 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | -16.71207469 | QS/regtest-admm-libxc/H2O-BP-sr.inp | ||
| QS/regtest-admm-qps-2/H2O-ADMMQ-OPTX_geopt.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -16.883674379799505 | -16.883674379999999 | 0 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | -16.88367438 | QS/regtest-admm-qps-2/H2O-ADMMQ-OPTX_geopt.inp | ||
| QS/regtest-admm-qps-2/H2O-ADMMS-HYB_stress.inp | 31 | 1.0e-08 | 9.4e-10 | 1.1e+01 | 2.12343399949E+00 | 2.123433999 | 0 | 2.123434001 | 2.123434001 | 2.123433998 | 2.123433999 | 2.123433998 | 2.123433999 | 2.123434 | 2.123434001 | 2.123434001 | 2.123434001 | 2.123434001 | 2.123433999 | 2.123433999 | 2.123433998 | 2.123433998 | 2.123433998 | 2.123433998 | 2.123433998 | 2.123434 | 2.123434 | 2.123433998 | 2.123434 | 2.123433998 | 2.123434001 | 2.123433998 | QS/regtest-admm-qps-2/H2O-ADMMS-HYB_stress.inp | ||
| QS/regtest-admm-qps-2/O2-ADMMP-HYB_geopt.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -31.768410590536480 | -31.768410589999998 | 0 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | -31.76841059 | QS/regtest-admm-qps-2/O2-ADMMP-HYB_geopt.inp | ||
| QS/regtest-admm-qps-2/O2-ADMMQ-GAPW_stress.inp | 31 | 1.0e-08 | 3.7e-10 | 2.7e+01 | 2.68914575665E+00 | 2.6891457569999999 | 0 | 2.689145756 | 2.689145756 | 2.689145757 | 2.689145757 | 2.689145758 | 2.689145757 | 2.689145757 | 2.689145757 | 2.689145757 | 2.689145757 | 2.689145757 | 2.689145757 | 2.689145757 | 2.689145758 | 2.689145757 | 2.689145758 | 2.689145757 | 2.689145758 | 2.689145757 | 2.689145757 | 2.689145757 | 2.689145757 | 2.689145758 | 2.689145757 | 2.689145757 | QS/regtest-admm-qps-2/O2-ADMMQ-GAPW_stress.inp | ||
| QS/regtest-admm-qps/H2O-ADMMP-GAPW.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -16.674665413096186 | -16.674665409999999 | 0 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | -16.67466541 | QS/regtest-admm-qps/H2O-ADMMP-GAPW.inp | ||
| QS/regtest-admm-qps/H2O-ADMMQ-OPTX.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -16.786704774572648 | -16.78670477 | 0 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | -16.78670477 | QS/regtest-admm-qps/H2O-ADMMQ-OPTX.inp | ||
| QS/regtest-admm-qps/H2O-ADMMS-HYB.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -17.029441788413777 | -17.02944179 | 0 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | -17.02944179 | QS/regtest-admm-qps/H2O-ADMMS-HYB.inp | ||
| QS/regtest-admm-qps/O2-ADMMP-HYB.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -31.674238329827670 | -31.674238330000001 | 0 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | -31.67423833 | QS/regtest-admm-qps/O2-ADMMP-HYB.inp | ||
| QS/regtest-admm-qps/O2-ADMMQ-GAPW.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -31.286160089243321 | -31.286160089999999 | 0 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | -31.28616009 | QS/regtest-admm-qps/O2-ADMMQ-GAPW.inp | ||
| QS/regtest-admm-qps/O2-ADMMS-OPTX.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -31.077934119205473 | -31.077934119999998 | 0 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | -31.07793412 | QS/regtest-admm-qps/O2-ADMMS-OPTX.inp | ||
| QS/regtest-admm-type/H2O-ADMM1.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -16.806632978548 | -16.80663298 | 0 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | -16.80663298 | QS/regtest-admm-type/H2O-ADMM1.inp | ||
| QS/regtest-admm-type/H2O-ADMM2.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -16.718556848108 | -16.718556849999999 | 0 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | -16.71855685 | QS/regtest-admm-type/H2O-ADMM2.inp | ||
| QS/regtest-admm-type/H2O-ADMMP-GAPW.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -16.701137600827 | -16.701137599999999 | 0 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | -16.7011376 | QS/regtest-admm-type/H2O-ADMMP-GAPW.inp | ||
| QS/regtest-admm-type/H2O-ADMMQ-OPTX.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -16.813276281820 | -16.81327628 | 0 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | -16.81327628 | QS/regtest-admm-type/H2O-ADMMQ-OPTX.inp | ||
| QS/regtest-admm-type/H2O-ADMMS-HYB.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -17.056296138649 | -17.056296140000001 | 0 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | -17.05629614 | QS/regtest-admm-type/H2O-ADMMS-HYB.inp | ||
| QS/regtest-all-electron/H2O-rho_hard_approx-cube.inp | 27 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -10.0000390554 | -10.000039060000001 | 0 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | -10.00003906 | QS/regtest-all-electron/H2O-rho_hard_approx-cube.inp |
| QS/regtest-all-electron/H2O-rhotot-cube.inp | 27 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -9.9999990366 | -9.9999990370000003 | 0 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | -9.999999037 | QS/regtest-all-electron/H2O-rhotot-cube.inp |
| QS/regtest-all-electron/H2O-xrd.inp | 26 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -9.9999991403 | -9.9999991399999999 | 0 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | -9.99999914 | QS/regtest-all-electron/H2O-xrd.inp |
| QS/regtest-all-electron/NO2-rho_hard_approx-cube.inp | 28 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0000006762 | -1.000000676 | 0 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | -1.000000676 | QS/regtest-all-electron/NO2-rho_hard_approx-cube.inp |
| QS/regtest-all-electron/NO2-rhotot-cube.inp | 28 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.0000002244 | -1.0000002240000001 | 0 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | -1.000000224 | QS/regtest-all-electron/NO2-rhotot-cube.inp |
| QS/regtest-almo-1/almo-d.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -85.963944793676802 | -85.963944789999999 | 0 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | -85.96394479 | QS/regtest-almo-1/almo-d.inp |
| QS/regtest-almo-1/almo-fullx-then-scf.inp | 11 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -137.653043387277364 | -137.6530434 | 0 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | -137.6530434 | QS/regtest-almo-1/almo-fullx-then-scf.inp |
| QS/regtest-almo-1/almo-fullx.inp | 11 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -137.653899517158095 | -137.65389949999999 | 0 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | -137.6538995 | QS/regtest-almo-1/almo-fullx.inp |
| QS/regtest-almo-1/almo-guess.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -137.653042893416284 | -137.6530429 | 0 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | -137.6530429 | QS/regtest-almo-1/almo-guess.inp |
| QS/regtest-almo-1/almo-scf.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -137.652214083887657 | -137.65221410000001 | 0 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | -137.6522141 | QS/regtest-almo-1/almo-scf.inp |
| QS/regtest-almo-1/almo-then-wannier.inp | 11 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -137.653091045563713 | -137.65309099999999 | 0 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | -137.653091 | QS/regtest-almo-1/almo-then-wannier.inp |
| QS/regtest-almo-1/almo-x.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -137.653122944336531 | -137.6531229 | 0 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | -137.6531229 | QS/regtest-almo-1/almo-x.inp |
| QS/regtest-almo-2/FH-chain.inp | 11 | 3.0e-10 | 0.0e+00 | 3.0e+04 | -98.108319997143496 | -98.108320000000006 | 0 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | -98.10832 | QS/regtest-almo-2/FH-chain.inp |
| QS/regtest-almo-2/LiF.inp | 11 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -127.539319485641016 | -127.5393195 | 0 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | -127.5393195 | QS/regtest-almo-2/LiF.inp |
| QS/regtest-almo-2/almo-fullx.inp | 11 | 1.0e-11 | 7.3e-10 | 1.4e-02 | -137.653869649992146 | -137.65386960000001 | 1 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538697 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | -137.6538696 | QS/regtest-almo-2/almo-fullx.inp |
| QS/regtest-almo-2/almo-no-deloc.inp | 11 | 9.0e-12 | 0.0e+00 | 9.0e+02 | -137.557304848837759 | -137.5573048 | 0 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | -137.5573048 | QS/regtest-almo-2/almo-no-deloc.inp |
| QS/regtest-almo-2/ion-pair.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -115.006279639496825 | -115.0062796 | 0 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | -115.0062796 | QS/regtest-almo-2/ion-pair.inp |
| QS/regtest-almo-2/matrix-iterate.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -127.379124535900814 | -127.3791245 | 0 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | -127.3791245 | QS/regtest-almo-2/matrix-iterate.inp |
| QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp | 11 | 2.0e-05 | 8.7e-10 | 2.3e+04 | -115.255611348790495 | -115.25561140000001 | 0 | -115.2556114 | -115.2556114 | -115.2556114 | -115.2556114 | -115.2556114 | -115.2556113 | -115.2556113 | -115.2556113 | -115.2556113 | -115.2556113 | -115.2556113 | -115.2556113 | -115.2556113 | -115.2556114 | -115.2556114 | -115.2556113 | -115.2556114 | -115.2556114 | -115.2556114 | -115.2556114 | -115.2556114 | -115.2556114 | -115.2556114 | -115.2556114 | -115.2556114 | -115.2556114 | -115.2556114 | QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp |
| QS/regtest-almo-2/s-almo-no-deloc.inp | 11 | 2.0e-05 | 1.0e-06 | 1.9e+01 | -376.101195076451177 | -376.10083029999998 | 0 | -376.1008303 | -376.1008303 | -376.1008303 | -376.1008303 | -376.1008303 | -376.101217 | -376.101217 | -376.101217 | -376.101217 | -376.101217 | -376.101217 | -376.101217 | -376.101217 | -376.1008303 | -376.1008303 | -376.101217 | -376.1008303 | -376.1008303 | -376.1008303 | -376.1008303 | -376.1008303 | -376.1008303 | -376.1008303 | -376.1008303 | -376.1008303 | -376.1008303 | -376.1008303 | QS/regtest-almo-2/s-almo-no-deloc.inp |
| QS/regtest-almo-2/zero-electron-frag.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -98.728605260047331 | -98.728605259999995 | 0 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | -98.72860526 | QS/regtest-almo-2/zero-electron-frag.inp |
| QS/regtest-almo-eda/almo-eda-x.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -85.963743073641155 | -85.963743070000007 | 0 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | -85.96374307 | QS/regtest-almo-eda/almo-eda-x.inp |
| QS/regtest-almo-md/almo-md-full-scf.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -136.705845207359971 | -136.7058452 | 0 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | -136.7058452 | QS/regtest-almo-md/almo-md-full-scf.inp |
| QS/regtest-almo-md/almo-md-full-x-then-scf.inp | 11 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -136.986095054991779 | -136.9860951 | 0 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | -136.9860951 | QS/regtest-almo-md/almo-md-full-x-then-scf.inp |
| QS/regtest-almo-md/almo-md-no-aspc.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -136.473484272129724 | -136.4734843 | 0 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | -136.4734843 | QS/regtest-almo-md/almo-md-no-aspc.inp |
| QS/regtest-almo-md/almo-md-wannier.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -136.473478973446618 | -136.473479 | 0 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | -136.473479 | QS/regtest-almo-md/almo-md-wannier.inp |
| QS/regtest-almo-md/almo-md.inp | 11 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -136.622582484212415 | -136.62258249999999 | 0 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | -136.6225825 | QS/regtest-almo-md/almo-md.inp |
| QS/regtest-almo-md/xalmo-scf-md.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -136.705599283542284 | -136.70559929999999 | 0 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | -136.7055993 | QS/regtest-almo-md/xalmo-scf-md.inp |
| QS/regtest-almo-strong/BNH2-sheet.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -13.641848381243719 | -13.641848380000001 | 0 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | -13.64184838 | QS/regtest-almo-strong/BNH2-sheet.inp |
| QS/regtest-almo-strong/FH-chain.strong.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -98.638850796080803 | -98.6388508 | 0 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | -98.6388508 | QS/regtest-almo-strong/FH-chain.strong.inp |
| QS/regtest-almo-strong/atomic-water.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -33.939454719891792 | -33.939454720000001 | 0 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | -33.93945472 | QS/regtest-almo-strong/atomic-water.inp |
| QS/regtest-almo-strong/bn.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -50.599959228858097 | -50.599959230000003 | 0 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | -50.59995923 | QS/regtest-almo-strong/bn.inp |
| QS/regtest-almo-trustr/BN-cg.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -101.701385613578893 | -101.7013857 | 0 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | -101.7013857 | QS/regtest-almo-trustr/BN-cg.inp |
| QS/regtest-almo-trustr/FHchain-dogleg.inp | 11 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -99.282984855903294 | -99.282984859999999 | 0 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | -99.28298486 | QS/regtest-almo-trustr/FHchain-dogleg.inp |
| QS/regtest-almo-trustr/ice-block-diag-trustr.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -137.557303714425842 | -137.55730449999999 | 0 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | -137.5573045 | QS/regtest-almo-trustr/ice-block-diag-trustr.inp |
| QS/regtest-almo-trustr/water-ionic-md-cauchy.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -33.942337065602487 | -33.942337070000001 | 0 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | -33.94233707 | QS/regtest-almo-trustr/water-ionic-md-cauchy.inp |
| QS/regtest-as-1/ch2_gapw_2-3.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 50.38752368 | 50.387523289999997 | 0 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | 50.38752329 | QS/regtest-as-1/ch2_gapw_2-3.inp | ||
| QS/regtest-as-1/ch2_gapw_pp_2-3.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 17.95445524 | 17.954455240000001 | 0 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | 17.95445524 | QS/regtest-as-1/ch2_gapw_pp_2-3.inp | ||
| QS/regtest-as-1/ch2_gpw_pp_2-3.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 17.95513292 | 17.95513292 | 0 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | 17.95513292 | QS/regtest-as-1/ch2_gpw_pp_2-3.inp | ||
| QS/regtest-as-1/h2_gapw_2-2.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08763868 | 4.0876386800000004 | 0 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | 4.08763868 | QS/regtest-as-1/h2_gapw_2-2.inp | ||
| QS/regtest-as-1/h2_gapw_2-3.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 6.34131299 | 6.3413129899999996 | 0 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | 6.34131299 | QS/regtest-as-1/h2_gapw_2-3.inp | ||
| QS/regtest-as-1/h2_gapw_2-4.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 10.57998079 | 10.57998079 | 0 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | 10.57998079 | QS/regtest-as-1/h2_gapw_2-4.inp | ||
| QS/regtest-as-1/h2_gapw_pp_2-2.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08440577 | 4.08440577 | 0 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | 4.08440577 | QS/regtest-as-1/h2_gapw_pp_2-2.inp | ||
| QS/regtest-as-1/h2_gapw_pp_2-3.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 6.33491633 | 6.3349163300000004 | 0 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | 6.33491633 | QS/regtest-as-1/h2_gapw_pp_2-3.inp | ||
| QS/regtest-as-1/h2_gapw_pp_2-4.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 10.58498318 | 10.58498318 | 0 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | 10.58498318 | QS/regtest-as-1/h2_gapw_pp_2-4.inp | ||
| QS/regtest-as-1/h2_gpw_pp_2-2.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08481739 | 4.0848173900000004 | 0 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | QS/regtest-as-1/h2_gpw_pp_2-2.inp | ||
| QS/regtest-as-1/h2_gpw_pp_2-3.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 6.33543946 | 6.3354394599999999 | 0 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | 6.33543946 | QS/regtest-as-1/h2_gpw_pp_2-3.inp | ||
| QS/regtest-as-1/h2_gpw_pp_2-4.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 10.58533205 | 10.58533205 | 0 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | 10.58533205 | QS/regtest-as-1/h2_gpw_pp_2-4.inp | ||
| QS/regtest-as-1/h2o_gapw_2-2.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 77.48403318 | 77.484033179999997 | 0 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | 77.48403318 | QS/regtest-as-1/h2o_gapw_2-2.inp | ||
| QS/regtest-as-2/h2_gpw_ht.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08599253 | 4.0859925300000004 | 0 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | QS/regtest-as-2/h2_gpw_ht.inp | ||
| QS/regtest-as-2/h2_gpw_ht_group.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08599253 | 4.0859925300000004 | 0 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | QS/regtest-as-2/h2_gpw_ht_group.inp | ||
| QS/regtest-as-2/h2_gpw_ht_nostore.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08599253 | 4.0859925300000004 | 0 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | QS/regtest-as-2/h2_gpw_ht_nostore.inp | ||
| QS/regtest-as-2/h2_gpw_ht_nostore_group.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08599253 | 4.0859925300000004 | 0 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | QS/regtest-as-2/h2_gpw_ht_nostore_group.inp | ||
| QS/regtest-as-2/h2_gpw_nostore.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08481739 | 4.0848173900000004 | 0 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | QS/regtest-as-2/h2_gpw_nostore.inp | ||
| QS/regtest-as-2/h2_gpw_nostore_group.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08481739 | 4.0848173900000004 | 0 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | QS/regtest-as-2/h2_gpw_nostore_group.inp | ||
| QS/regtest-as-3/h2_gpw_ht_group2.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08599253 | 4.0859925300000004 | 0 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | QS/regtest-as-3/h2_gpw_ht_group2.inp | ||||||||||
| QS/regtest-as-3/h2_gpw_ht_nostore_group2.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08599253 | 4.0859925300000004 | 0 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | 4.08599253 | QS/regtest-as-3/h2_gpw_ht_nostore_group2.inp | ||||||||||
| QS/regtest-as-3/h2_gpw_nostore_group2.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 4.08481739 | 4.0848173900000004 | 0 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | 4.08481739 | QS/regtest-as-3/h2_gpw_nostore_group2.inp | ||||||||||
| QS/regtest-as-dft/h2_2-2.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 3.69373843 | 3.6937384299999998 | 0 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | QS/regtest-as-dft/h2_2-2.inp | ||
| QS/regtest-as-dft/h2_manual_1+2.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 3.69373843 | 3.6937384299999998 | 0 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | 3.69373843 | QS/regtest-as-dft/h2_manual_1+2.inp | ||
| QS/regtest-as-dft/h2_manual_1+2_1+3.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 8.68621321 | 8.68621321 | 0 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | QS/regtest-as-dft/h2_manual_1+2_1+3.inp | ||
| QS/regtest-as-dft/h2_manual_1+3.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 3.69884091 | 3.6988409099999999 | 0 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | 3.69884091 | QS/regtest-as-dft/h2_manual_1+3.inp | ||
| QS/regtest-as-dft/h2_manual_1+3_1+2.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 8.68621321 | 8.68621321 | 0 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | 8.68621321 | QS/regtest-as-dft/h2_manual_1+3_1+2.inp | ||
| QS/regtest-as-dft/h2_manual_1+4.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 3.86984321 | 3.86984321 | 0 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | 3.86984321 | QS/regtest-as-dft/h2_manual_1+4.inp | ||
| QS/regtest-as-dft/h2_manual_UKS_1+2.inp | 92 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 8.52386602 | 8.5238660199999998 | 0 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | 8.52386602 | QS/regtest-as-dft/h2_manual_UKS_1+2.inp | ||
| QS/regtest-as/be.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.49107600944466 | -14.49107601 | 0 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | -14.49107601 | QS/regtest-as/be.inp | ||
| QS/regtest-as/h2o.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.12434837130648 | -17.12434837 | 0 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | -17.12434837 | QS/regtest-as/h2o.inp | ||
| QS/regtest-bs/cu2cl6_m1_clp6cud9.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -183.98920658853234 | -183.98920659999999 | 0 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | -183.9892066 | QS/regtest-bs/cu2cl6_m1_clp6cud9.inp |
| QS/regtest-bs/cu2cl6_m1_std.inp | 1 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -183.77482833928417 | -183.7748283 | 0 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | -183.7748283 | QS/regtest-bs/cu2cl6_m1_std.inp |
| QS/regtest-bs/cu2cl6_m3_clp6cud9.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -183.76051965979829 | -183.7605197 | 0 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | -183.7605197 | QS/regtest-bs/cu2cl6_m3_clp6cud9.inp |
| QS/regtest-bs/cu2cl6_m3_std.inp | 1 | 8.0e-11 | 0.0e+00 | 8.0e+03 | -169.43148332807669 | -169.4314833 | 0 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | -169.4314833 | QS/regtest-bs/cu2cl6_m3_std.inp |
| QS/regtest-bs/o2.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -31.67129696553070 | -31.67129697 | 0 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | -31.67129697 | QS/regtest-bs/o2.inp |
| QS/regtest-bse/BSE_H2O_PBE.inp | 110 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 7.7251 | 7.7251000000000003 | 0 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | 7.7251 | QS/regtest-bse/BSE_H2O_PBE.inp | ||
| QS/regtest-bse/TDA_H2O_PBE.inp | 109 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 7.7697 | 7.7697000000000003 | 0 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | 7.7697 | QS/regtest-bse/TDA_H2O_PBE.inp | ||
| QS/regtest-cdft-1/water-cdft-1.inp | 71 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 7.980507208154 | 7.9805072079999997 | 0 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | QS/regtest-cdft-1/water-cdft-1.inp |
| QS/regtest-cdft-1/water-cdft-2.inp | 71 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 7.980507208154 | 7.9805072079999997 | 0 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | QS/regtest-cdft-1/water-cdft-2.inp |
| QS/regtest-cdft-1/water-cdft-3.inp | 71 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 7.980507208154 | 7.9805072079999997 | 0 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | QS/regtest-cdft-1/water-cdft-3.inp |
| QS/regtest-cdft-1/water-cdft-4.inp | 71 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 7.980507208154 | 7.9805072079999997 | 0 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | QS/regtest-cdft-1/water-cdft-4.inp |
| QS/regtest-cdft-1/water-cdft-5.inp | 71 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 7.980507208154 | 7.9805072079999997 | 0 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | QS/regtest-cdft-1/water-cdft-5.inp |
| QS/regtest-cdft-1/water-cdft-6.inp | 71 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 7.980507208154 | 7.9805072079999997 | 0 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | 7.980507208 | QS/regtest-cdft-1/water-cdft-6.inp |
| QS/regtest-cdft-1/water-cdft-7.inp | 71 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 7.895327942825 | 7.8953279429999998 | 0 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | 7.895327943 | QS/regtest-cdft-1/water-cdft-7.inp |
| QS/regtest-cdft-1/water-cdft-8.inp | 71 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 7.980463707323 | 7.9804637070000002 | 0 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | 7.980463707 | QS/regtest-cdft-1/water-cdft-8.inp |
| QS/regtest-cdft-1/water-cdft-9.inp | 71 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 9.993315307081 | 9.9933153069999996 | 0 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | 9.993315307 | QS/regtest-cdft-1/water-cdft-9.inp |
| QS/regtest-cdft-1/water-noconstraint.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.09249024668712 | -17.092490250000001 | 0 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | -17.09249025 | QS/regtest-cdft-1/water-noconstraint.inp |
| QS/regtest-cdft-2/H-noconstraint.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -0.45734465780293 | -0.4573446578 | 0 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | QS/regtest-cdft-2/H-noconstraint.inp |
| QS/regtest-cdft-2/He+-noconstraint.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -2.05007934458372 | -2.0500793449999999 | 0 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | QS/regtest-cdft-2/He+-noconstraint.inp |
| QS/regtest-cdft-2/HeH-cdft-1.inp | 71 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 1.200733561958 | 1.2007335619999999 | 0 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | 1.200733562 | QS/regtest-cdft-2/HeH-cdft-1.inp |
| QS/regtest-cdft-2/HeH-cdft-2.inp | 71 | 2.0e-11 | 0.0e+00 | 2.0e+03 | 1.599542796623 | 1.599542797 | 0 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | 1.599542797 | QS/regtest-cdft-2/HeH-cdft-2.inp |
| QS/regtest-cdft-2/HeH-cdft-3.inp | 71 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 1.415849431280 | 1.415849431 | 0 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | QS/regtest-cdft-2/HeH-cdft-3.inp |
| QS/regtest-cdft-2/HeH-cdft-4.inp | 71 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 1.707100731284 | 1.7071007309999999 | 0 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | 1.707100731 | QS/regtest-cdft-2/HeH-cdft-4.inp |
| QS/regtest-cdft-2/HeH-cdft-5.inp | 72 | 3.0e-09 | 0.0e+00 | 3.0e+05 | 0.1451730892728 | 0.1451730893 | 0 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | QS/regtest-cdft-2/HeH-cdft-5.inp |
| QS/regtest-cdft-2/HeH-cdft-6.inp | 72 | 3.0e-09 | 0.0e+00 | 3.0e+05 | 0.1451730892732 | 0.1451730893 | 0 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | QS/regtest-cdft-2/HeH-cdft-6.inp |
| QS/regtest-cdft-2/HeH-cdft-7.inp | 72 | 3.0e-09 | 0.0e+00 | 3.0e+05 | 0.1451730892732 | 0.1451730893 | 0 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | 0.1451730893 | QS/regtest-cdft-2/HeH-cdft-7.inp |
| QS/regtest-cdft-2/HeH-cdft-8.inp | 71 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 1.415849431280 | 1.415849431 | 0 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | 1.415849431 | QS/regtest-cdft-2/HeH-cdft-8.inp |
| QS/regtest-cdft-2/HeH-noconstraint.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -3.01067446615060 | -3.0106744660000002 | 0 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | QS/regtest-cdft-2/HeH-noconstraint.inp |
| QS/regtest-cdft-3-1/HeH-cdft-state-1.inp | 71 | 2.0e-07 | 6.2e-10 | 3.2e+02 | 0.048406446266 | 0.048406444540000003 | 0 | 0.04840644453 | 0.04840644453 | 0.04840644453 | 0.04840644454 | 0.04840644457 | 0.04840644456 | 0.04840644455 | 0.04840644457 | 0.04840644457 | 0.04840644454 | 0.04840644455 | 0.04840644452 | 0.04840644455 | 0.04840644455 | 0.04840644455 | 0.04840644455 | 0.04840644454 | 0.04840644453 | 0.04840644451 | 0.04840644453 | 0.04840644453 | 0.04840644455 | 0.04840644454 | 0.04840644453 | 0.04840644456 | 0.04840644454 | 0.04840644453 | QS/regtest-cdft-3-1/HeH-cdft-state-1.inp |
| QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp | 71 | 3.0e-10 | 0.0e+00 | 3.0e+04 | -1.819391902440 | -1.819391902 | 0 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | -1.819391902 | QS/regtest-cdft-3-1/HeH-cdft-state-2-reversed.inp |
| QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp | 76 | 9.0e-10 | 0.0e+00 | 9.0e+04 | 616.641603574904 | 616.64160360000005 | 0 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | QS/regtest-cdft-3-1/HeH-mixed-cdft-reversed-1.inp |
| QS/regtest-cdft-3-1/HeH-noconstraint.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -3.01067446615063 | -3.0106744660000002 | 0 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | QS/regtest-cdft-3-1/HeH-noconstraint.inp |
| QS/regtest-cdft-3/HeH-cdft-state-1.inp | 71 | 5.0e-08 | 6.2e-10 | 8.1e+01 | 0.048406446266 | 0.048406444540000003 | 0 | 0.04840644453 | 0.04840644453 | 0.04840644453 | 0.04840644454 | 0.04840644453 | 0.04840644455 | 0.04840644456 | 0.04840644453 | 0.04840644455 | 0.04840644453 | 0.04840644455 | 0.04840644456 | 0.04840644455 | 0.04840644454 | 0.04840644453 | 0.04840644453 | 0.04840644457 | 0.04840644455 | QS/regtest-cdft-3/HeH-cdft-state-1.inp | |||||||||
| QS/regtest-cdft-3/HeH-cdft-state-2.inp | 71 | 2.0e-10 | 0.0e+00 | 2.0e+04 | 1.819391902439 | 1.819391902 | 0 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | 1.819391902 | QS/regtest-cdft-3/HeH-cdft-state-2.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-1.inp | 73 | 5.0e-10 | 0.0e+00 | 5.0e+04 | 509.054275709901 | 509.05427570000001 | 0 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | QS/regtest-cdft-3/HeH-mixed-cdft-1.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-10.inp | 11 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -2.438344396867396 | -2.4383443969999998 | 0 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | QS/regtest-cdft-3/HeH-mixed-cdft-10.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-11.inp | 76 | 5.0e-10 | 0.0e+00 | 5.0e+04 | 616.641603575543 | 616.64160360000005 | 0 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | 616.6416036 | QS/regtest-cdft-3/HeH-mixed-cdft-11.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-12.inp | 77 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -2.84548287253409 | -2.8454828729999999 | 0 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | QS/regtest-cdft-3/HeH-mixed-cdft-12.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-13.inp | 77 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -2.84548287253402 | -2.8454828729999999 | 0 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | -2.845482873 | QS/regtest-cdft-3/HeH-mixed-cdft-13.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-14.inp | 11 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -2.432588089626441 | -2.4325880899999999 | 0 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | QS/regtest-cdft-3/HeH-mixed-cdft-14.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-2.inp | 73 | 5.0e-10 | 0.0e+00 | 5.0e+04 | 509.054275709901 | 509.05427570000001 | 0 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | QS/regtest-cdft-3/HeH-mixed-cdft-2.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-3.inp | 74 | 5.0e-10 | 0.0e+00 | 5.0e+04 | 544.950180211679 | 544.95018019999998 | 0 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | 544.9501802 | QS/regtest-cdft-3/HeH-mixed-cdft-3.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-4.inp | 11 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -2.432588089626483 | -2.4325880899999999 | 0 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | QS/regtest-cdft-3/HeH-mixed-cdft-4.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-5.inp | 11 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -2.432588089626483 | -2.4325880899999999 | 0 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | QS/regtest-cdft-3/HeH-mixed-cdft-5.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-6.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -2.438344396867783 | -2.4383443969999998 | 0 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | QS/regtest-cdft-3/HeH-mixed-cdft-6.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-7.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -2.438344396867765 | -2.4383443969999998 | 0 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | -2.438344397 | QS/regtest-cdft-3/HeH-mixed-cdft-7.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-8.inp | 73 | 5.0e-10 | 0.0e+00 | 5.0e+04 | 509.054275709926 | 509.05427570000001 | 0 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | 509.0542757 | QS/regtest-cdft-3/HeH-mixed-cdft-8.inp | |||||||||
| QS/regtest-cdft-3/HeH-mixed-cdft-9.inp | 11 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -2.432588089626460 | -2.4325880899999999 | 0 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | -2.43258809 | QS/regtest-cdft-3/HeH-mixed-cdft-9.inp | |||||||||
| QS/regtest-cdft-3/HeH-noconstraint.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -3.01067446615063 | -3.0106744660000002 | 0 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | QS/regtest-cdft-3/HeH-noconstraint.inp | |||||||||
| QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -2.43247404297694 | -2.432474043 | 0 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | -2.432474043 | QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp |
| QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp | 1 | 5.0e-06 | 1.4e-08 | 3.5e+02 | -2.43270552319648 | -2.432707889 | 0 | -2.432707903 | -2.432707903 | -2.432707917 | -2.432707896 | -2.432707868 | -2.432707882 | -2.432707889 | -2.432707882 | -2.432707882 | -2.432707882 | -2.432707882 | -2.432707868 | -2.432707889 | -2.432707889 | -2.432707875 | -2.432707891 | -2.432707882 | -2.432707896 | -2.432707882 | -2.432707896 | -2.432707889 | -2.432707903 | -2.432707896 | -2.432707896 | -2.432707924 | -2.432707882 | -2.432707896 | QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp |
| QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -2.43226496742776 | -2.4322649670000001 | 0 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | -2.432264967 | QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp |
| QS/regtest-cdft-4-1/HeH-cdft-secant.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -2.43380161368197 | -2.4338016140000001 | 0 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | -2.433801614 | QS/regtest-cdft-4-1/HeH-cdft-secant.inp |
| QS/regtest-cdft-4-1/HeH-noconstraint.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -3.01067446615063 | -3.0106744660000002 | 0 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | QS/regtest-cdft-4-1/HeH-noconstraint.inp |
| QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp | 1 | 2.0e-03 | 0.0e+00 | 2.0e+11 | -2.43211811596821 | -2.4321181190000001 | 0 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | -2.432118119 | QS/regtest-cdft-4-2/HeH-cdft-newton-contls-fd2backward.inp |
| QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp | 1 | 9.0e-04 | 0.0e+00 | 9.0e+10 | -2.80098856516107 | -2.8009885649999999 | 0 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | -2.800988565 | QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward-restjacobian.inp |
| QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp | 1 | 9.0e-04 | 1.8e-06 | 5.1e+02 | -2.80114428543899 | -2.8009907009999999 | 0 | -2.800990701 | -2.800990701 | -2.800989277 | -2.800992121 | -2.800992123 | -2.800992121 | -2.800989987 | -2.800991411 | -2.800990698 | -2.800990698 | -2.800987852 | -2.800992124 | -2.800989275 | -2.800992123 | -2.800989988 | -2.800991872 | -2.800992123 | -2.800995681 | -2.800990698 | -2.800991411 | -2.8009907 | -2.800994257 | -2.8009907 | -2.8009907 | -2.800992122 | -2.800989276 | -2.800994256 | QS/regtest-cdft-4-2/HeH-cdft-newton-fd1backward.inp |
| QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp | 1 | 3.0e-04 | 1.4e-06 | 2.1e+02 | -2.76375295298293 | -2.7635751229999999 | 0 | -2.763574467 | -2.763574467 | -2.763573174 | -2.763575442 | -2.763576715 | -2.763576078 | -2.763574129 | -2.763573204 | -2.76357411 | -2.763575422 | -2.76357411 | -2.763576715 | -2.763574448 | -2.76357576 | -2.763573821 | -2.7635749 | -2.763576396 | -2.763578992 | -2.763576377 | -2.763576377 | -2.763575114 | -2.763576725 | -2.76357576 | -2.763574785 | -2.763575123 | -2.763574766 | -2.763578336 | QS/regtest-cdft-4-2/HeH-cdft-newton-fd1central.inp |
| QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp | 1 | 9.0e-04 | 2.5e-06 | 3.6e+02 | -2.71354237564800 | -2.7131998409999998 | 0 | -2.713197171 | -2.713197171 | -2.713195068 | -2.71319858 | -2.713200398 | -2.713200258 | -2.713199559 | -2.713193115 | -2.713200965 | -2.713200965 | -2.713201248 | -2.713202784 | -2.713199843 | -2.713199841 | -2.713196332 | -2.713198277 | -2.713201379 | -2.713204181 | -2.713203768 | -2.71319619 | -2.71319535 | -2.713199974 | -2.713195492 | -2.713198294 | -2.713197031 | -2.713200823 | -2.713204608 | QS/regtest-cdft-4-2/HeH-cdft-newton-fd2.inp |
| QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp | 1 | 2.0e-03 | 2.5e-06 | 8.2e+02 | -2.44853002459689 | -2.4485259410000002 | 0 | -2.448526265 | -2.448526265 | -2.448524612 | -2.448526249 | -2.448528321 | -2.448528278 | -2.448525045 | -2.44852593 | -2.448523085 | -2.44851994 | -2.448523085 | -2.448527066 | -2.448522837 | -2.448526273 | -2.448524759 | -2.448526511 | -2.44852615 | -2.448530428 | -2.448527032 | -2.448522975 | -2.448525853 | -2.448524997 | -2.448526026 | -2.448523958 | -2.448524715 | -2.448525941 | -2.448530202 | QS/regtest-cdft-4-2/HeH-cdft-newton-ls-fd2backward.inp |
| QS/regtest-cdft-4-2/HeH-noconstraint.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -3.01067446615063 | -3.0106744660000002 | 0 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | QS/regtest-cdft-4-2/HeH-noconstraint.inp |
| QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -2.438121661487591 | -2.4381216609999998 | 0 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-1.inp |
| QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -2.438121661487591 | -2.4381216609999998 | 0 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | -2.438121661 | QS/regtest-cdft-4-3/HeH-cdft-md-broyden-5-5.inp |
| QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp | 11 | 2.0e-08 | 4.1e-10 | 4.9e+01 | -2.438122042044888 | -2.438122049 | 0 | -2.438122049 | -2.438122049 | -2.43812205 | -2.438122049 | -2.438122049 | -2.43812205 | -2.438122049 | -2.438122049 | -2.43812205 | -2.438122049 | -2.438122049 | -2.438122049 | -2.438122049 | -2.438122049 | -2.438122049 | -2.438122049 | -2.438122049 | -2.43812205 | -2.438122049 | -2.438122049 | -2.438122049 | -2.438122049 | -2.438122049 | -2.43812205 | -2.438122049 | -2.43812205 | -2.438122049 | QS/regtest-cdft-4-3/HeH-cdft-md-newton-1-1.inp |
| QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp | 11 | 3.0e-07 | 4.1e-10 | 7.3e+02 | -2.432124875819301 | -2.432124886 | 0 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124887 | -2.432124887 | -2.432124886 | -2.432124886 | -2.432124886 | -2.432124885 | QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp |
| QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp | 11 | 2.0e-09 | 0.0e+00 | 2.0e+05 | -2.435138966299025 | -2.4351389659999998 | 0 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | -2.435138966 | QS/regtest-cdft-4-3/HeH-mixed-cdft-md-newton-1-1.inp |
| QS/regtest-cdft-4-3/HeH-noconstraint.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -3.01067446615063 | -3.0106744660000002 | 0 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | QS/regtest-cdft-4-3/HeH-noconstraint.inp |
| QS/regtest-cdft-5/He2H-cdft-state-1a.inp | 71 | 2.0e-09 | 0.0e+00 | 2.0e+05 | 1.594524947172 | 1.594524947 | 0 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | 1.594524947 | QS/regtest-cdft-5/He2H-cdft-state-1a.inp |
| QS/regtest-cdft-5/He2H-cdft-state-1b.inp | 71 | 3.0e-09 | 0.0e+00 | 3.0e+05 | 0.515235783150 | 0.51523578329999997 | 0 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | 0.5152357833 | QS/regtest-cdft-5/He2H-cdft-state-1b.inp |
| QS/regtest-cdft-5/He2H-cdft-state-2a.inp | 71 | 2.0e-09 | 0.0e+00 | 2.0e+05 | 1.994632273937 | 1.994632274 | 0 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | 1.994632274 | QS/regtest-cdft-5/He2H-cdft-state-2a.inp |
| QS/regtest-cdft-5/He2H-cdft-state-2b.inp | 71 | 2.0e-09 | 0.0e+00 | 2.0e+05 | 1.852668458861 | 1.852668459 | 0 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | 1.852668459 | QS/regtest-cdft-5/He2H-cdft-state-2b.inp |
| QS/regtest-cdft-5/He2H-mixed-cdft-1.inp | 77 | 5.0e-08 | 1.5e-10 | 3.4e+02 | -6.84813719910651 | -6.8481371959999997 | 0 | -6.848137196 | -6.848137196 | -6.848137195 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | -6.848137196 | QS/regtest-cdft-5/He2H-mixed-cdft-1.inp |
| QS/regtest-cdft-5/He2H-mixed-cdft-2.inp | 77 | 2.0e-07 | 3.8e-10 | 5.3e+02 | -7.90368522838573 | -7.9036852399999997 | 0 | -7.903685241 | -7.90368524 | -7.903685237 | -7.903685239 | -7.903685239 | -7.903685239 | -7.90368524 | -7.903685241 | -7.903685238 | -7.903685239 | -7.903685243 | -7.90368524 | -7.903685242 | -7.90368524 | -7.903685239 | -7.903685239 | -7.90368524 | -7.903685238 | -7.903685238 | -7.90368524 | -7.903685241 | -7.903685239 | -7.903685239 | -7.90368524 | -7.903685242 | -7.903685241 | -7.903685241 | QS/regtest-cdft-5/He2H-mixed-cdft-2.inp |
| QS/regtest-cdft-5/He2H-mixed-cdft-3.inp | 77 | 5.0e-08 | 0.0e+00 | 5.0e+06 | -5.78009324749503 | -5.7800932469999999 | 0 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | -5.780093247 | QS/regtest-cdft-5/He2H-mixed-cdft-3.inp |
| QS/regtest-cdft-5/He2H-mixed-cdft-4.inp | 77 | 5.0e-08 | 3.0e-10 | 1.7e+02 | -6.73674737139200 | -6.7367473389999999 | 0 | -6.73674734 | -6.736747339 | -6.736747338 | -6.736747339 | -6.736747339 | -6.736747339 | -6.736747339 | -6.73674734 | -6.736747339 | -6.736747339 | -6.736747341 | -6.736747338 | -6.73674734 | -6.736747339 | -6.736747338 | -6.73674734 | -6.73674734 | -6.736747338 | -6.736747339 | -6.736747339 | -6.736747339 | -6.736747339 | -6.736747339 | -6.736747339 | -6.73674734 | -6.736747339 | -6.73674734 | QS/regtest-cdft-5/He2H-mixed-cdft-4.inp |
| QS/regtest-cdft-5/He2H-noconstraint.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -5.88335521102478 | -5.8833552109999996 | 0 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | -5.883355211 | QS/regtest-cdft-5/He2H-noconstraint.inp |
| QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-1.inp | 11 | 1.0e-09 | 3.3e-10 | 3.0e+00 | -3.044689112623726 | -3.0446891119999999 | 0 | -3.044689113 | -3.044689113 | -3.044689112 | -3.044689112 | -3.044689112 | -3.044689112 | -3.044689113 | -3.044689112 | -3.044689113 | -3.044689112 | -3.044689112 | -3.044689112 | -3.044689112 | -3.044689112 | -3.044689113 | -3.044689112 | -3.044689113 | -3.044689113 | -3.044689113 | -3.044689113 | -3.044689113 | -3.044689113 | -3.044689112 | -3.044689113 | -3.044689112 | -3.044689113 | -3.044689112 | QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-1.inp |
| QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-2.inp | 11 | 1.0e-09 | 3.3e-10 | 3.0e+00 | -3.044689417773989 | -3.0446894179999999 | 0 | -3.044689418 | -3.044689418 | -3.044689418 | -3.044689417 | -3.044689417 | -3.044689417 | -3.044689418 | -3.044689417 | -3.044689418 | -3.044689418 | -3.044689418 | -3.044689418 | -3.044689418 | -3.044689418 | -3.044689418 | -3.044689417 | -3.044689418 | -3.044689418 | -3.044689418 | -3.044689418 | -3.044689418 | -3.044689418 | -3.044689417 | -3.044689418 | -3.044689417 | -3.044689418 | -3.044689418 | QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-2.inp |
| QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-3.inp | 11 | 6.0e-10 | 0.0e+00 | 6.0e+04 | -4.416814537401490 | -4.4168145369999996 | 0 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | -4.416814537 | QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-3.inp |
| QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-1.inp | 11 | 6.0e-10 | 0.0e+00 | 6.0e+04 | -4.092821224519497 | -4.0928212249999998 | 0 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | -4.092821225 | QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-1.inp |
| QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-2.inp | 11 | 6.0e-10 | 0.0e+00 | 6.0e+04 | -4.332289335492456 | -4.3322893349999996 | 0 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | -4.332289335 | QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-2.inp |
| QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-3.inp | 11 | 6.0e-10 | 0.0e+00 | 6.0e+04 | -3.818257075434818 | -3.818257075 | 0 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | -3.818257075 | QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-3.inp |
| QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-4.inp | 11 | 6.0e-10 | 0.0e+00 | 6.0e+04 | -4.044764550174948 | -4.04476455 | 0 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | -4.04476455 | QS/regtest-cdft-diag/He2-cdft-alphabeta-diag-md-4.inp |
| QS/regtest-cdft-diag/He2-cdft-diag-1.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -4.526329437291760 | -4.5263294370000002 | 0 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | -4.526329437 | QS/regtest-cdft-diag/He2-cdft-diag-1.inp |
| QS/regtest-cdft-diag/He2-cdft-diag-2.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -4.526329530761175 | -4.526329531 | 0 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | -4.526329531 | QS/regtest-cdft-diag/He2-cdft-diag-2.inp |
| QS/regtest-cdft-diag/He2-energy-diag.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -4.892580810846837 | -4.8925808110000002 | 0 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | -4.892580811 | QS/regtest-cdft-diag/He2-energy-diag.inp |
| QS/regtest-cdft-diag/He2-mixed-cdft-alphabeta-diag-1.inp | 76 | 1.0e-07 | 2.1e-08 | 4.9e+00 | 5.100790096990 | 5.1007901159999998 | 0 | 5.100790115 | 5.100790115 | 5.100790123 | 5.100790159 | 5.100790164 | 5.100790172 | 5.100790056 | 5.1007902 | 5.100790074 | 5.100790131 | 5.100790135 | 5.100790133 | 5.100790116 | 5.100790117 | 5.100790111 | 5.100790221 | 5.100790041 | 5.100790055 | 5.100790089 | 5.100790086 | 5.100790024 | 5.100790113 | 5.100790185 | 5.100790093 | 5.100790157 | 5.100790095 | 5.100790122 | QS/regtest-cdft-diag/He2-mixed-cdft-alphabeta-diag-1.inp |
| QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp | 73 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 444.493157682007 | 444.49315769999998 | 0 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | 444.4931577 | QS/regtest-cdft-diag/He2-mixed-cdft-diag-1.inp |
| QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp | 73 | 3.0e-09 | 2.5e-09 | 1.2e+00 | 0.120864933677 | 0.1208649337 | 0 | 0.1208649337 | 0.1208649337 | 0.1208649336 | 0.1208649337 | 0.1208649336 | 0.1208649337 | 0.1208649337 | 0.1208649337 | 0.1208649337 | 0.1208649337 | 0.1208649337 | 0.1208649337 | 0.1208649337 | 0.1208649337 | 0.1208649337 | 0.120864934 | 0.1208649336 | 0.1208649337 | 0.1208649336 | 0.1208649336 | 0.1208649337 | 0.1208649337 | 0.1208649336 | 0.1208649337 | 0.1208649336 | 0.1208649337 | 0.1208649336 | QS/regtest-cdft-diag/He2-mixed-cdft-diag-2.inp |
| QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp | 73 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 444.493471275986 | 444.49347130000001 | 0 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | QS/regtest-cdft-diag/He2-mixed-cdft-diag-3.inp |
| QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp | 73 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 444.493471275987 | 444.49347130000001 | 0 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | 444.4934713 | QS/regtest-cdft-diag/He2-mixed-cdft-diag-5.inp |
| QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp | 73 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 34.273313989932 | 34.273313989999998 | 0 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | 34.27331399 | QS/regtest-cdft-diag/He2-mixed-cdft-diag-6.inp |
| QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp | 73 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 535.869873289158 | 535.86987329999999 | 0 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | 535.8698733 | QS/regtest-cdft-diag/He2-mixed-cdft-diag-7.inp |
| QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-1.inp | 71 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 0.161058337228 | 0.16105833720000001 | 0 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | 0.1610583372 | QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-1.inp | |||||||||
| QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-2.inp | 71 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 1.849710970513 | 1.8497109700000001 | 0 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | 1.84971097 | QS/regtest-cdft-hirshfeld-2/HeH-cdft-state-2.inp | |||||||||
| QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-1.inp | 73 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 204.357138287654 | 204.3571383 | 0 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-1.inp | |||||||||
| QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-2.inp | 76 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 154.149819062673 | 154.1498191 | 0 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | 154.1498191 | QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-2.inp | |||||||||
| QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-3.inp | 77 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -2.80477609770094 | -2.8047760980000001 | 0 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | -2.804776098 | QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-3.inp | |||||||||
| QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-8.inp | 73 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 204.357138287651 | 204.3571383 | 0 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | 204.3571383 | QS/regtest-cdft-hirshfeld-2/HeH-mixed-cdft-8.inp | |||||||||
| QS/regtest-cdft-hirshfeld-2/HeH-noconstraint.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -3.01067446615063 | -3.0106744660000002 | 0 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | QS/regtest-cdft-hirshfeld-2/HeH-noconstraint.inp | |||||||||
| QS/regtest-cdft-hirshfeld-3/HeH-cdft-1.inp | 72 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 0.1552195046628 | 0.15521950470000001 | 0 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | 0.1552195047 | QS/regtest-cdft-hirshfeld-3/HeH-cdft-1.inp |
| QS/regtest-cdft-hirshfeld-3/HeH-noconstraint.inp | 72 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 0.1450972684448 | 0.14509726840000001 | 0 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | 0.1450972684 | QS/regtest-cdft-hirshfeld-3/HeH-noconstraint.inp |
| QS/regtest-cdft-hirshfeld/H-noconstraint.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -0.45734465780293 | -0.4573446578 | 0 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | -0.4573446578 | QS/regtest-cdft-hirshfeld/H-noconstraint.inp |
| QS/regtest-cdft-hirshfeld/He+-noconstraint.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -2.05007934458372 | -2.0500793449999999 | 0 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | -2.050079345 | QS/regtest-cdft-hirshfeld/He+-noconstraint.inp |
| QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp | 71 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 1.135281643193 | 1.1352816429999999 | 0 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | 1.135281643 | QS/regtest-cdft-hirshfeld/HeH-cdft-1.inp |
| QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp | 71 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 1.681172869379 | 1.6811728690000001 | 0 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | 1.681172869 | QS/regtest-cdft-hirshfeld/HeH-cdft-2.inp |
| QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp | 71 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 1.197176189824 | 1.1971761830000001 | 0 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | 1.197176183 | QS/regtest-cdft-hirshfeld/HeH-cdft-3.inp |
| QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp | 71 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 1.567706385507 | 1.567706386 | 0 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | 1.567706386 | QS/regtest-cdft-hirshfeld/HeH-cdft-4.inp |
| QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -3.01067446615060 | -3.0106744660000002 | 0 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | -3.010674466 | QS/regtest-cdft-hirshfeld/HeH-noconstraint.inp |
| QS/regtest-chi-1/H2O-chi-gpw-1.inp | 16 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 0.212696E+03 | 212.696 | 0 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | QS/regtest-chi-1/H2O-chi-gpw-1.inp |
| QS/regtest-chi-1/H2O-chi-gpw-2.inp | 16 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 0.212696E+03 | 212.696 | 0 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | 212.696 | QS/regtest-chi-1/H2O-chi-gpw-2.inp |
| QS/regtest-chi-1/O2-uks-chi-gpw-1.inp | 16 | 5.0e-04 | 2.7e-04 | 1.8e+00 | 102.375 | 102.373 | 0 | 102.372 | 102.372 | 102.373 | 102.401 | 102.373 | 102.373 | 102.367 | 102.373 | 102.372 | 102.372 | 102.373 | 102.367 | 102.373 | 102.401 | 102.401 | 102.367 | 102.367 | 102.372 | 102.373 | 102.401 | 102.372 | 102.367 | 102.401 | 102.401 | 102.367 | 102.401 | 102.373 | QS/regtest-chi-1/O2-uks-chi-gpw-1.inp |
| QS/regtest-chi-1/O2-uks-chi-gpw-2.inp | 16 | 5.0e-04 | 2.8e-04 | 1.8e+00 | 102.375 | 102.372 | 0 | 102.372 | 102.372 | 102.401 | 102.401 | 102.401 | 102.373 | 102.372 | 102.367 | 102.373 | 102.373 | 102.373 | 102.367 | 102.373 | 102.401 | 102.372 | 102.401 | 102.372 | 102.372 | 102.401 | 102.372 | 102.372 | 102.367 | 102.372 | 102.367 | 102.367 | 102.372 | 102.372 | QS/regtest-chi-1/O2-uks-chi-gpw-2.inp |
| QS/regtest-corr_dipm/run-corr_dipm-RKS.inp | 89 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 0.0002025426 | 0.00020254259999999999 | 0 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | 0.0002025426 | QS/regtest-corr_dipm/run-corr_dipm-RKS.inp |
| QS/regtest-corr_dipm/run-corr_dipm-UKS.inp | 89 | 1.0e-04 | 4.9e-07 | 2.0e+02 | 0.0002023505 | 0.00020235049999999999 | 0 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023506 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023506 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | 0.0002023505 | QS/regtest-corr_dipm/run-corr_dipm-UKS.inp |
| QS/regtest-dcdft-force/N2_t01.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -19.811978822953012 | -19.81197882 | 0 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | QS/regtest-dcdft-force/N2_t01.inp | ||
| QS/regtest-dcdft-force/N2_t02.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.918999952069047 | -19.91899995 | 0 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | -19.91899995 | QS/regtest-dcdft-force/N2_t02.inp | ||
| QS/regtest-dcdft-force/N2_t03.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -19.810879217896087 | -19.81087922 | 0 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | -19.81087922 | QS/regtest-dcdft-force/N2_t03.inp | ||
| QS/regtest-dcdft-force/N2_t04.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.919507647923325 | -19.91950765 | 0 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | QS/regtest-dcdft-force/N2_t04.inp | ||
| QS/regtest-dcdft-force/N2_t05.inp | 11 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -19.597072615859805 | -19.597072619999999 | 0 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | -19.59707262 | QS/regtest-dcdft-force/N2_t05.inp | ||
| QS/regtest-dcdft-force/N2_t06.inp | 11 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -19.794531050533937 | -19.79453105 | 0 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | -19.79453105 | QS/regtest-dcdft-force/N2_t06.inp | ||
| QS/regtest-dcdft-force/N2_t07.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.518445253058768 | -19.518445249999999 | 0 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | -19.51844525 | QS/regtest-dcdft-force/N2_t07.inp | ||
| QS/regtest-dcdft-force/N2_t08.inp | 11 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -19.794774602971181 | -19.7947746 | 0 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | -19.7947746 | QS/regtest-dcdft-force/N2_t08.inp | ||
| QS/regtest-dcdft-force/N2_t09.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.910974562321606 | -19.91097456 | 0 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | -19.91097456 | QS/regtest-dcdft-force/N2_t09.inp | ||
| QS/regtest-dcdft-force/N2_t10.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.910894021355617 | -19.910894020000001 | 0 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | -19.91089402 | QS/regtest-dcdft-force/N2_t10.inp | ||
| QS/regtest-dcdft-force/N2_t11.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.807038516362912 | -19.807038519999999 | 0 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | -19.80703852 | QS/regtest-dcdft-force/N2_t11.inp | ||
| QS/regtest-dcdft-force/N2_t12.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.807038021121674 | -19.80703802 | 0 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | -19.80703802 | QS/regtest-dcdft-force/N2_t12.inp | ||
| QS/regtest-dcdft-force/N2_t13.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.890454343902313 | -19.890454340000002 | 0 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | -19.89045434 | QS/regtest-dcdft-force/N2_t13.inp | ||
| QS/regtest-dcdft-force/N2_t14.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.890468803153006 | -19.890468800000001 | 0 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | -19.8904688 | QS/regtest-dcdft-force/N2_t14.inp | ||
| QS/regtest-dcdft-force/N2_t15.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.894462652578405 | -19.894462650000001 | 0 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | -19.89446265 | QS/regtest-dcdft-force/N2_t15.inp | ||
| QS/regtest-dcdft-force/N2_t16.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.894473054900882 | -19.894473049999998 | 0 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | -19.89447305 | QS/regtest-dcdft-force/N2_t16.inp | ||
| QS/regtest-dcdft-force/N2_t17.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.917073388683157 | -19.917073389999999 | 0 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | -19.91707339 | QS/regtest-dcdft-force/N2_t17.inp | ||
| QS/regtest-dcdft-force/N2_t18.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.917073435881086 | -19.917073439999999 | 0 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | -19.91707344 | QS/regtest-dcdft-force/N2_t18.inp | ||
| QS/regtest-dcdft-hfx/N2_t01.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.832131213645233 | -19.83213121 | 0 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | -19.83213121 | QS/regtest-dcdft-hfx/N2_t01.inp | ||
| QS/regtest-dcdft-hfx/N2_t02.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.833869175515250 | -19.833869180000001 | 0 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | -19.83386918 | QS/regtest-dcdft-hfx/N2_t02.inp | ||
| QS/regtest-dcdft-hfx/N2_t03.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.844497503972438 | -19.844497499999999 | 0 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | -19.8444975 | QS/regtest-dcdft-hfx/N2_t03.inp | ||
| QS/regtest-dcdft-hfx/N2_t04.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.828806787106984 | -19.828806790000002 | 0 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | -19.82880679 | QS/regtest-dcdft-hfx/N2_t04.inp | ||
| QS/regtest-dcdft-hfx/N2_t05.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.835080433980490 | -19.835080430000001 | 0 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | -19.83508043 | QS/regtest-dcdft-hfx/N2_t05.inp | ||
| QS/regtest-dcdft-hfx/N2_t06.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.826210273097672 | -19.826210270000001 | 0 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | -19.82621027 | QS/regtest-dcdft-hfx/N2_t06.inp | ||
| QS/regtest-dcdft-hfx/N2_t07.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.829509514937030 | -19.829509510000001 | 0 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | -19.82950951 | QS/regtest-dcdft-hfx/N2_t07.inp | ||
| QS/regtest-dcdft-hfx/N2_t08.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.829523049876734 | -19.829523049999999 | 0 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | -19.82952305 | QS/regtest-dcdft-hfx/N2_t08.inp | ||
| QS/regtest-dcdft-stress/N2_t01.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 3.27841013742E+01 | 32.784101370000002 | 0 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | 32.78410137 | QS/regtest-dcdft-stress/N2_t01.inp | ||
| QS/regtest-dcdft-stress/N2_t02.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 3.27915201801E+01 | 32.791520509999998 | 0 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | QS/regtest-dcdft-stress/N2_t02.inp | ||
| QS/regtest-dcdft-stress/N2_t03.inp | 31 | 1.0e-05 | 3.1e-10 | 3.3e+04 | 3.27261434593E+01 | 32.726143460000003 | 0 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614345 | 32.72614345 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | 32.72614346 | QS/regtest-dcdft-stress/N2_t03.inp | ||
| QS/regtest-dcdft-stress/N2_t04.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 3.27915201801E+01 | 32.791520509999998 | 0 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | 32.79152051 | QS/regtest-dcdft-stress/N2_t04.inp | ||
| QS/regtest-dcdft-stress/N2_t05.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 2.76973145058E+01 | 27.697314510000002 | 0 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | 27.69731451 | QS/regtest-dcdft-stress/N2_t05.inp | ||
| QS/regtest-dcdft-stress/N2_t06.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -5.02530331310E+02 | -502.5303313 | 0 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | -502.5303313 | QS/regtest-dcdft-stress/N2_t06.inp | ||
| QS/regtest-dcdft-stress/N2_t07.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -5.03370759578E+02 | -503.37076009999998 | 0 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | -503.3707601 | QS/regtest-dcdft-stress/N2_t07.inp | ||
| QS/regtest-dcdft-stress/N2_t08.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -5.02524932385E+02 | -502.52493249999998 | 0 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | -502.5249325 | QS/regtest-dcdft-stress/N2_t08.inp | ||
| QS/regtest-dcdft-stress/N2_t09.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 6.87212873998E+01 | 68.721287399999994 | 0 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | 68.7212874 | QS/regtest-dcdft-stress/N2_t09.inp | ||
| QS/regtest-dcdft-stress/N2_t10.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 6.90331362007E+01 | 69.033136200000001 | 0 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | 69.0331362 | QS/regtest-dcdft-stress/N2_t10.inp | ||
| QS/regtest-dcdft-stress/N2_t11.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -4.60746548827E+02 | -460.74654880000003 | 0 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | -460.7465488 | QS/regtest-dcdft-stress/N2_t11.inp | ||
| QS/regtest-dcdft-stress/N2_t12.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -4.60764113421E+02 | -460.76411339999999 | 0 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | -460.7641134 | QS/regtest-dcdft-stress/N2_t12.inp | ||
| QS/regtest-dcdft-stress/N2_t13.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -4.97853794203E+02 | -497.85379419999998 | 0 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | -497.8537942 | QS/regtest-dcdft-stress/N2_t13.inp | ||
| QS/regtest-dcdft-stress/N2_t14.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -4.97853821220E+02 | -497.85382120000003 | 0 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | -497.8538212 | QS/regtest-dcdft-stress/N2_t14.inp | ||
| QS/regtest-dcdft-stress/N2_t15.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -4.98120398473E+02 | -498.12039850000002 | 0 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | -498.1203985 | QS/regtest-dcdft-stress/N2_t15.inp | ||
| QS/regtest-dcdft-stress/N2_t16.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -4.98120397529E+02 | -498.12039750000002 | 0 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | -498.1203975 | QS/regtest-dcdft-stress/N2_t16.inp | ||
| QS/regtest-dcdr/h2o_aat.inp | 100 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -0.857427 | -0.85742700000000005 | 0 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | -0.857427 | QS/regtest-dcdr/h2o_aat.inp |
| QS/regtest-dcdr/h2o_apt.inp | 96 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -0.879586 | -0.87958599999999998 | 0 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | QS/regtest-dcdr/h2o_apt.inp |
| QS/regtest-dcdr/h2o_apt_loc.inp | 96 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -0.879586 | -0.87958599999999998 | 0 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | -0.879586 | QS/regtest-dcdr/h2o_apt_loc.inp |
| QS/regtest-dcdr/h2o_apt_pbc.inp | 96 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -0.938707 | -0.93870699999999996 | 0 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | -0.938707 | QS/regtest-dcdr/h2o_apt_pbc.inp |
| QS/regtest-dcdr/h2o_apt_pbc_loc.inp | 96 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -0.938770 | -0.93876999999999999 | 0 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | -0.93877 | QS/regtest-dcdr/h2o_apt_pbc_loc.inp |
| QS/regtest-dcdr/h2o_apt_uks.inp | 96 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -0.879582 | -0.87958199999999997 | 0 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | -0.879582 | QS/regtest-dcdr/h2o_apt_uks.inp |
| QS/regtest-debug-1/h2o_dipole.inp | 86 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.908927636669E+00 | 0.90892763669999999 | 0 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | QS/regtest-debug-1/h2o_dipole.inp |
| QS/regtest-debug-1/h2o_gapw.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.170608453409E+02 | 17.06084534 | 0 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | 17.06084534 | QS/regtest-debug-1/h2o_gapw.inp |
| QS/regtest-debug-1/h2o_gapw_xc.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.170656058892E+02 | 17.06560589 | 0 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | 17.06560589 | QS/regtest-debug-1/h2o_gapw_xc.inp |
| QS/regtest-debug-1/h2o_gga.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.165143521103E+02 | 16.514247149999999 | 0 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | 16.51424715 | QS/regtest-debug-1/h2o_gga.inp |
| QS/regtest-debug-1/h2o_pdip.inp | 86 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.961018561809E+00 | 0.9610185618 | 0 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | 0.9610185618 | QS/regtest-debug-1/h2o_pdip.inp |
| QS/regtest-debug-1/h2o_periodic.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.139741440657E+02 | 13.974144069999999 | 0 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | 13.97414407 | QS/regtest-debug-1/h2o_periodic.inp |
| QS/regtest-debug-1/h2o_polar.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.166347691437E+02 | 16.63476914 | 0 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | 16.63476914 | QS/regtest-debug-1/h2o_polar.inp |
| QS/regtest-debug-2/h2o_admm_gapw.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.108571964857E+02 | 10.85719649 | 0 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | 10.85719649 | QS/regtest-debug-2/h2o_admm_gapw.inp | ||
| QS/regtest-debug-2/h2o_admm_x.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.108790445340E+02 | 10.87904453 | 0 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | 10.87904453 | QS/regtest-debug-2/h2o_admm_x.inp | ||
| QS/regtest-debug-2/h2o_hfx.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.106990197203E+02 | 10.699019720000001 | 0 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | 10.69901972 | QS/regtest-debug-2/h2o_hfx.inp | ||
| QS/regtest-debug-2/h2o_hfx_admm.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.153251090463E+02 | 15.32510905 | 0 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | 15.32510905 | QS/regtest-debug-2/h2o_hfx_admm.inp | ||
| QS/regtest-debug-2/h2o_lri.inp | 87 | 1.0e-05 | 1.1e-06 | 9.3e+00 | 0.222165614960E+02 | 22.21656231 | 0 | 22.21656231 | 22.21656231 | 22.21655319 | 22.21656844 | 22.21656834 | 22.21656451 | 22.21656511 | 22.21654569 | 22.21654569 | 22.21654569 | 22.21654569 | 22.21654517 | 22.21656334 | 22.21658628 | 22.21656229 | 22.21654016 | 22.21655621 | 22.21656843 | 22.21656699 | 22.2165625 | 22.21656502 | 22.21656899 | 22.21655848 | 22.21654675 | 22.21655482 | QS/regtest-debug-2/h2o_lri.inp | ||
| QS/regtest-debug-2/h2o_pade_fd.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.168333363169E+02 | 16.833336320000001 | 0 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | 16.83333632 | QS/regtest-debug-2/h2o_pade_fd.inp | ||
| QS/regtest-debug-3/h2o_HSE06.inp | 60 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.436263865396 | 0.43626386540000001 | 0 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | 0.4362638654 | QS/regtest-debug-3/h2o_HSE06.inp | ||
| QS/regtest-debug-3/h2o_HSE06_admm.inp | 60 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.381688458912 | 0.38168845890000003 | 0 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | 0.3816884589 | QS/regtest-debug-3/h2o_HSE06_admm.inp | ||
| QS/regtest-debug-3/h2o_pbe0.inp | 60 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.411901963703 | 0.41190196369999998 | 0 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | 0.4119019637 | QS/regtest-debug-3/h2o_pbe0.inp | ||
| QS/regtest-debug-3/h2o_pbe0TC.inp | 60 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.430192264863 | 0.43019226129999999 | 0 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | 0.4301922613 | QS/regtest-debug-3/h2o_pbe0TC.inp | ||
| QS/regtest-debug-3/h2o_pbe0TC_admm.inp | 60 | 3.0e-05 | 2.0e-09 | 1.5e+04 | 0.390384448833 | 0.39039466490000002 | 0 | 0.3903946649 | 0.3903946649 | 0.3903946649 | 0.3903946649 | 0.3903946649 | 0.3903946656 | 0.3903946641 | 0.3903946645 | 0.3903946651 | 0.3903946645 | 0.3903946651 | 0.390394665 | 0.3903946649 | 0.3903946654 | 0.3903946649 | 0.3903946649 | 0.3903946649 | 0.3903946649 | 0.3903946649 | 0.3903946649 | 0.3903946649 | 0.3903946649 | 0.3903946649 | 0.3903946649 | 0.3903946649 | QS/regtest-debug-3/h2o_pbe0TC_admm.inp | ||
| QS/regtest-debug-3/h2o_pbe0_admm.inp | 60 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.426369189904 | 0.4263691899 | 0 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | 0.4263691899 | QS/regtest-debug-3/h2o_pbe0_admm.inp | ||
| QS/regtest-debug-4/h2o_dip01.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -0.150643971028E+00 | -0.15064397099999999 | 0 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | -0.150643971 | QS/regtest-debug-4/h2o_dip01.inp | ||
| QS/regtest-debug-4/h2o_dip02.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.149038318612E+00 | 0.1490383186 | 0 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | QS/regtest-debug-4/h2o_dip02.inp | ||
| QS/regtest-debug-4/h2o_dip03.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.149038320327E+00 | 0.1490383203 | 0 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | 0.1490383203 | QS/regtest-debug-4/h2o_dip03.inp | ||
| QS/regtest-debug-4/h2o_dip04.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.127891724085E+00 | 0.12789172409999999 | 0 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | 0.1278917241 | QS/regtest-debug-4/h2o_dip04.inp | ||
| QS/regtest-debug-4/h2o_dip05.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.804631408379E-01 | 0.080463140840000003 | 0 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | 0.08046314084 | QS/regtest-debug-4/h2o_dip05.inp | ||
| QS/regtest-debug-4/h2o_dip06.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.113262966613E+00 | 0.1132629666 | 0 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | 0.1132629666 | QS/regtest-debug-4/h2o_dip06.inp | ||
| QS/regtest-debug-4/h2o_dip06a.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.940675478699E-01 | 0.094067547870000004 | 0 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | 0.09406754787 | QS/regtest-debug-4/h2o_dip06a.inp | ||
| QS/regtest-debug-4/h2o_dip07.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.171286322343E+00 | 0.17128632229999999 | 0 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | 0.1712863223 | QS/regtest-debug-4/h2o_dip07.inp | ||
| QS/regtest-debug-4/h2o_dip08.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.150416154991E+00 | 0.150416155 | 0 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | 0.150416155 | QS/regtest-debug-4/h2o_dip08.inp | ||
| QS/regtest-debug-4/h2o_dip09.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.101081266711E+00 | 0.10108126670000001 | 0 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | 0.1010812667 | QS/regtest-debug-4/h2o_dip09.inp | ||
| QS/regtest-debug-4/h2o_dip10.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.150644266924E+00 | 0.15064426689999999 | 0 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | 0.1506442669 | QS/regtest-debug-4/h2o_dip10.inp | ||
| QS/regtest-debug-4/h2o_dip11.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.804659694314E-01 | 0.080465969430000006 | 0 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | 0.08046596943 | QS/regtest-debug-4/h2o_dip11.inp | ||
| QS/regtest-debug-4/h2o_dip11b.inp | 86 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 0.104678363910E+00 | 0.1046783639 | 0 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | 0.1046783639 | QS/regtest-debug-4/h2o_dip11b.inp | ||
| QS/regtest-debug-4/h2o_dip12.inp | 86 | 5.0e-09 | 2.6e-10 | 1.9e+01 | 0.379667325157E+00 | 0.379667325 | 0 | 0.379667325 | 0.379667325 | 0.379667325 | 0.379667325 | 0.379667325 | 0.379667325 | 0.379667325 | 0.3796673249 | 0.3796673249 | 0.379667325 | 0.3796673249 | 0.379667325 | 0.379667325 | 0.379667325 | 0.379667325 | 0.379667325 | 0.3796673251 | 0.3796673251 | 0.379667325 | 0.379667325 | 0.379667325 | 0.379667325 | 0.379667325 | 0.379667325 | 0.379667325 | QS/regtest-debug-4/h2o_dip12.inp | ||
| QS/regtest-debug-5/h2o_dip12.inp | 86 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.197550892244E+00 | 0.19755089219999999 | 0 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | 0.1975508922 | QS/regtest-debug-5/h2o_dip12.inp | ||
| QS/regtest-debug-5/h2o_dip13.inp | 86 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.149038318612E+00 | 0.1490383186 | 0 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | QS/regtest-debug-5/h2o_dip13.inp | ||
| QS/regtest-debug-5/h2o_dip13b.inp | 86 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.151671831678E+00 | 0.1516718316 | 0 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | 0.1516718316 | QS/regtest-debug-5/h2o_dip13b.inp | ||
| QS/regtest-debug-5/h2o_dip13c.inp | 86 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.168627194788E+00 | 0.16862719479999999 | 0 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | 0.1686271948 | QS/regtest-debug-5/h2o_dip13c.inp | ||
| QS/regtest-debug-5/h2o_dip14.inp | 86 | 1.0e-08 | 6.1e-10 | 1.6e+01 | 0.815745822946E+00 | 0.81574582299999998 | 0 | 0.8157458233 | 0.8157458233 | 0.8157458228 | 0.8157458229 | 0.815745823 | 0.815745823 | 0.8157458235 | 0.815745823 | 0.8157458227 | 0.8157458227 | 0.8157458227 | 0.8157458228 | 0.8157458228 | 0.815745823 | 0.815745823 | 0.8157458234 | 0.8157458231 | 0.8157458226 | 0.8157458227 | 0.8157458232 | 0.8157458232 | 0.8157458229 | 0.8157458231 | 0.8157458229 | 0.8157458232 | QS/regtest-debug-5/h2o_dip14.inp | ||
| QS/regtest-debug-5/h2o_dip15.inp | 86 | 1.0e-08 | 5.6e-10 | 1.8e+01 | 0.176996979844E+00 | 0.17699697980000001 | 0 | 0.1769969798 | 0.1769969798 | 0.1769969799 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969799 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969799 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969798 | 0.1769969799 | 0.1769969798 | QS/regtest-debug-5/h2o_dip15.inp | ||
| QS/regtest-debug-5/h2o_dip15b.inp | 86 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.153260708546E+00 | 0.15326070850000001 | 0 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | 0.1532607085 | QS/regtest-debug-5/h2o_dip15b.inp | ||
| QS/regtest-debug-5/h2o_dip16.inp | 86 | 1.0e-08 | 6.4e-10 | 1.6e+01 | 0.157128093302E+00 | 0.15712809329999999 | 0 | 0.1571280933 | 0.1571280933 | 0.1571280933 | 0.1571280933 | 0.1571280933 | 0.1571280933 | 0.1571280934 | 0.1571280934 | 0.1571280933 | 0.1571280933 | 0.1571280934 | 0.1571280933 | 0.1571280933 | 0.1571280933 | 0.1571280934 | 0.1571280933 | 0.1571280934 | 0.1571280934 | 0.1571280933 | 0.1571280934 | 0.1571280933 | 0.1571280933 | 0.1571280933 | 0.1571280934 | 0.1571280934 | QS/regtest-debug-5/h2o_dip16.inp | ||
| QS/regtest-debug-5/h2o_dip16b.inp | 86 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.131279651123E+00 | 0.13127965110000001 | 0 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | 0.1312796511 | QS/regtest-debug-5/h2o_dip16b.inp | ||
| QS/regtest-debug-5/h2o_dip17.inp | 86 | 1.0e-08 | 9.5e-10 | 1.1e+01 | 0.105779050446E+00 | 0.1057790503 | 0 | 0.1057790504 | 0.1057790503 | 0.1057790503 | 0.1057790504 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790503 | 0.1057790504 | 0.1057790503 | 0.1057790503 | 0.1057790503 | QS/regtest-debug-5/h2o_dip17.inp | ||
| QS/regtest-debug-5/h2o_dip18.inp | 86 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.164232838981E+00 | 0.16423283890000001 | 0 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | 0.1642328389 | QS/regtest-debug-5/h2o_dip18.inp | ||
| QS/regtest-debug-5/h2o_dip19.inp | 86 | 1.0e-08 | 7.6e-10 | 1.3e+01 | 0.132011222619E+00 | 0.1320112225 | 0 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112226 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112226 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112225 | 0.1320112226 | 0.1320112225 | QS/regtest-debug-5/h2o_dip19.inp | ||
| QS/regtest-debug-5/h2o_dip20.inp | 86 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.260620397228E+00 | 0.26062039720000002 | 0 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | 0.2606203972 | QS/regtest-debug-5/h2o_dip20.inp | ||
| QS/regtest-debug-5/h2o_dip21.inp | 86 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.176823912039E+00 | 0.176823912 | 0 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | 0.176823912 | QS/regtest-debug-5/h2o_dip21.inp | ||
| QS/regtest-debug-5/h2o_dip22.inp | 86 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.135209164224E+00 | 0.13520916420000001 | 0 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | 0.1352091642 | QS/regtest-debug-5/h2o_dip22.inp | ||
| QS/regtest-debug-5/h2o_dip23.inp | 86 | 1.0e-08 | 3.4e-10 | 2.9e+01 | 0.292668779126E+00 | 0.2926687791 | 0 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687792 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | 0.2926687791 | QS/regtest-debug-5/h2o_dip23.inp | ||
| QS/regtest-debug-5/h2o_dip24.inp | 86 | 1.0e-04 | 1.3e-06 | 7.7e+01 | 0.143426397582E+00 | 0.14342779389999999 | 0 | 0.1434277942 | 0.1434277531 | 0.1434277873 | 0.1434277941 | 0.1434277945 | 0.1434277419 | 0.1434277936 | 0.1434277931 | 0.1434277937 | 0.1434277941 | 0.1434277946 | 0.1434277923 | 0.1434277873 | 0.1434277925 | 0.1434277447 | 0.1434276065 | 0.1434277925 | 0.1434277939 | 0.1434277946 | 0.1434277943 | 0.1434277945 | 0.143427794 | 0.143427794 | 0.1434277945 | 0.1434277942 | QS/regtest-debug-5/h2o_dip24.inp | ||
| QS/regtest-debug-5/h2o_dip25.inp | 86 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.149038318612E+00 | 0.1490383186 | 0 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | 0.1490383186 | QS/regtest-debug-5/h2o_dip25.inp | ||
| QS/regtest-debug-5/h2o_dip26.inp | 86 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.857182943913E+00 | 0.85718294390000005 | 0 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | 0.8571829439 | QS/regtest-debug-5/h2o_dip26.inp | ||
| QS/regtest-debug-5/h2o_dip27.inp | 86 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.853584233090E+00 | 0.85358423309999998 | 0 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | 0.8535842331 | QS/regtest-debug-5/h2o_dip27.inp | ||
| QS/regtest-debug-5/h2o_dip28.inp | 86 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.844810630096E+00 | 0.84481063010000002 | 0 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | 0.8448106301 | QS/regtest-debug-5/h2o_dip28.inp | ||
| QS/regtest-debug-5/h2o_dip32.inp | 86 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.748223258169E+00 | 0.74822325889999997 | 0 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | 0.7482232589 | QS/regtest-debug-5/h2o_dip32.inp | ||
| QS/regtest-debug-5/h2o_dip35.inp | 86 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.152224994600E+00 | 0.1522249946 | 0 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | 0.1522249946 | QS/regtest-debug-5/h2o_dip35.inp | ||
| QS/regtest-debug-5/h2o_dip36.inp | 86 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.152225078230E+00 | 0.1522250782 | 0 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | 0.1522250782 | QS/regtest-debug-5/h2o_dip36.inp | ||
| QS/regtest-debug-5/h2o_dip37.inp | 86 | 1.0e-05 | 6.8e-10 | 1.5e+04 | 0.147731573255E+00 | 0.14773157319999999 | 0 | 0.1477315733 | 0.1477315732 | 0.1477315732 | 0.1477315732 | 0.1477315732 | 0.1477315733 | 0.1477315733 | 0.1477315732 | 0.1477315733 | 0.1477315732 | 0.1477315732 | 0.1477315732 | 0.1477315732 | 0.1477315733 | 0.1477315733 | 0.1477315732 | 0.1477315732 | 0.1477315733 | 0.1477315732 | 0.1477315733 | 0.1477315732 | 0.1477315732 | 0.1477315732 | 0.1477315733 | 0.1477315733 | QS/regtest-debug-5/h2o_dip37.inp | ||
| QS/regtest-debug-5/h2o_dip38.inp | 86 | 1.0e-05 | 6.3e-10 | 1.6e+04 | -0.157891570814E+00 | -0.15789157079999999 | 0 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915707 | -0.1578915707 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | -0.1578915708 | QS/regtest-debug-5/h2o_dip38.inp | ||
| QS/regtest-debug-6/h2o_check1.inp | 86 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.908927636671E+00 | 0.90892763669999999 | 0 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | 0.9089276367 | QS/regtest-debug-6/h2o_check1.inp | ||
| QS/regtest-debug-6/h2o_check2.inp | 82 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 0.00000058 | 5.7999999999999995e-07 | 0 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | 5.8e-07 | QS/regtest-debug-6/h2o_check2.inp | ||
| QS/regtest-debug-7/ch2o_gapw_t1.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.483221735787E+02 | 48.322173579999998 | 0 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | 48.32217358 | QS/regtest-debug-7/ch2o_gapw_t1.inp | ||
| QS/regtest-debug-7/ch2o_gapw_t2.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.523034637680E+02 | 52.30346377 | 0 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | 52.30346377 | QS/regtest-debug-7/ch2o_gapw_t2.inp | ||
| QS/regtest-debug-7/ch2o_gapw_t3.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.514019909196E+02 | 51.401990920000003 | 0 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | 51.40199092 | QS/regtest-debug-7/ch2o_gapw_t3.inp | ||
| QS/regtest-debug-7/ch2o_gapw_t4.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.509623579715E+02 | 50.962357969999999 | 0 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | 50.96235797 | QS/regtest-debug-7/ch2o_gapw_t4.inp | ||
| QS/regtest-debug-7/ch2o_gapw_xc_t1.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.531344520427E+02 | 53.134452039999999 | 0 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | 53.13445204 | QS/regtest-debug-7/ch2o_gapw_xc_t1.inp | ||
| QS/regtest-debug-7/ch2o_gapw_xc_t2.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.522983512347E+02 | 52.298869830000001 | 0 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | 52.29886983 | QS/regtest-debug-7/ch2o_gapw_xc_t2.inp | ||
| QS/regtest-debug-7/ch2o_gapw_xc_t3.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.513981803741E+02 | 51.397830829999997 | 0 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | 51.39783083 | QS/regtest-debug-7/ch2o_gapw_xc_t3.inp | ||
| QS/regtest-debug-7/ch2o_gapw_xc_t4.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.509588648640E+02 | 50.958864859999998 | 0 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | 50.95886486 | QS/regtest-debug-7/ch2o_gapw_xc_t4.inp | ||
| QS/regtest-debug-7/h2o_gapw_t5.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.107325591393E+02 | 10.732559139999999 | 0 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | 10.73255914 | QS/regtest-debug-7/h2o_gapw_t5.inp | ||
| QS/regtest-debug-7/h2o_gapw_t6.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.154795414458E+02 | 15.479541449999999 | 0 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | 15.47954145 | QS/regtest-debug-7/h2o_gapw_t6.inp | ||
| QS/regtest-debug-7/h2o_gapw_t7.inp | 87 | 1.0e-05 | 3.0e-10 | 3.3e+04 | 0.999033988860E+01 | 9.9903399000000004 | 0 | 9.9903399 | 9.9903399 | 9.990339901 | 9.990339897 | 9.9903399 | 9.9903399 | 9.9903399 | 9.9903399 | 9.990339899 | 9.9903399 | 9.990339899 | 9.9903399 | 9.9903399 | 9.990339898 | 9.9903399 | 9.990339897 | 9.990339902 | 9.990339903 | 9.9903399 | 9.990339901 | 9.990339901 | 9.9903399 | 9.9903399 | 9.990339901 | 9.9903399 | QS/regtest-debug-7/h2o_gapw_t7.inp | ||
| QS/regtest-debug-7/h2o_gapw_xc_t5.inp | 87 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.108004306906E+02 | 10.800430690000001 | 0 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | 10.80043069 | QS/regtest-debug-7/h2o_gapw_xc_t5.inp | ||
| QS/regtest-debug-7/h2o_gapw_xc_t6.inp | 87 | 1.0e-05 | 1.5e-09 | 6.6e+03 | 0.993781535670E+01 | 9.9378153450000006 | 0 | 9.937815345 | 9.937815346 | 9.937815357 | 9.937815343 | 9.937815345 | 9.937815346 | 9.937815345 | 9.937815345 | 9.937815345 | 9.937815345 | 9.937815345 | 9.937815356 | 9.937815346 | 9.937815344 | 9.937815345 | 9.937815343 | 9.937815358 | 9.93781536 | 9.937815346 | 9.937815347 | 9.937815357 | 9.937815345 | 9.937815345 | 9.937815347 | 9.937815345 | QS/regtest-debug-7/h2o_gapw_xc_t6.inp | ||
| QS/regtest-dft-filtermat/Si_bulk8-2.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -31.297821641276180 | -31.297821639999999 | 0 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | QS/regtest-dft-filtermat/Si_bulk8-2.inp |
| QS/regtest-dft-filtermat/Si_bulk8-3.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -31.297821641276180 | -31.297821639999999 | 0 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | QS/regtest-dft-filtermat/Si_bulk8-3.inp |
| QS/regtest-dft-filtermat/Si_bulk8-4.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -31.297821641276180 | -31.297821639999999 | 0 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | QS/regtest-dft-filtermat/Si_bulk8-4.inp |
| QS/regtest-dft-filtermat/Si_bulk8-5.inp | 11 | 3.0e-10 | 0.0e+00 | 3.0e+04 | -31.297821641276180 | -31.297821639999999 | 0 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | QS/regtest-dft-filtermat/Si_bulk8-5.inp |
| QS/regtest-dft-filtermat/Si_bulk8.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -31.297821641276180 | -31.297821639999999 | 0 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | -31.29782164 | QS/regtest-dft-filtermat/Si_bulk8.inp |
| QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.132333052111456 | -16.13233305 | 0 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | -16.13233305 | QS/regtest-dft-vdw-corr-1/ch4-ch4-gpw-vdw.inp |
| QS/regtest-dft-vdw-corr-1/dftd2_t1.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00291071418172 | -0.0029107141820000001 | 0 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | QS/regtest-dft-vdw-corr-1/dftd2_t1.inp |
| QS/regtest-dft-vdw-corr-1/dftd2_t2.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00000858060151 | -8.5806015099999994e-06 | 0 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | -8.58060151e-06 | QS/regtest-dft-vdw-corr-1/dftd2_t2.inp |
| QS/regtest-dft-vdw-corr-1/dftd2_t3.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00013165830869 | -0.00013165830869999999 | 0 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | -0.0001316583087 | QS/regtest-dft-vdw-corr-1/dftd2_t3.inp |
| QS/regtest-dft-vdw-corr-1/dftd2_t4.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.02785607360072 | -0.0278560736 | 0 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | -0.0278560736 | QS/regtest-dft-vdw-corr-1/dftd2_t4.inp |
| QS/regtest-dft-vdw-corr-1/dftd3_t1.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00147685198763 | -0.0014768519879999999 | 0 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | -0.001476851988 | QS/regtest-dft-vdw-corr-1/dftd3_t1.inp |
| QS/regtest-dft-vdw-corr-1/dftd3_t2.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00006284604445 | -6.2846044449999997e-05 | 0 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | -6.284604445e-05 | QS/regtest-dft-vdw-corr-1/dftd3_t2.inp |
| QS/regtest-dft-vdw-corr-1/dftd3_t3.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00021588485204 | -0.00021588485199999999 | 0 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | -0.000215884852 | QS/regtest-dft-vdw-corr-1/dftd3_t3.inp |
| QS/regtest-dft-vdw-corr-1/dftd3src1.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.02610167828267 | -0.026101678279999999 | 0 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | -0.02610167828 | QS/regtest-dft-vdw-corr-1/dftd3src1.inp |
| QS/regtest-dft-vdw-corr-1/dftd3src2.inp | 33 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.01190472610032 | -0.0119047261 | 0 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | -0.0119047261 | QS/regtest-dft-vdw-corr-1/dftd3src2.inp |
| QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -84.54205188165714 | -84.542051880000002 | 0 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | -84.54205188 | QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx.inp | ||
| QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx0p.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -42.30332492815149 | -42.303324930000002 | 0 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | -42.30332493 | QS/regtest-dft-vdw-corr-2/argon-vdW-DF-cx0p.inp | ||
| QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optB88.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -84.83650261177308 | -84.836502609999997 | 0 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | -84.83650261 | QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optB88.inp | ||
| QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optPBE.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -84.83934531955803 | -84.839345320000007 | 0 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | -84.83934532 | QS/regtest-dft-vdw-corr-2/argon-vdW-DF-optPBE.inp | ||
| QS/regtest-dft-vdw-corr-2/argon-vdW-DF1-C09.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -84.50117957603226 | -84.501179579999999 | 0 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | -84.50117958 | QS/regtest-dft-vdw-corr-2/argon-vdW-DF1-C09.inp | ||
| QS/regtest-dft-vdw-corr-2/argon-vdW-DF1.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -85.04054534692069 | -85.040545350000002 | 0 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | -85.04054535 | QS/regtest-dft-vdw-corr-2/argon-vdW-DF1.inp | ||
| QS/regtest-dft-vdw-corr-2/argon-vdW-DF2-b86r.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -84.62927314675835 | -84.629273150000003 | 0 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | -84.62927315 | QS/regtest-dft-vdw-corr-2/argon-vdW-DF2-b86r.inp | ||
| QS/regtest-dft-vdw-corr-2/argon-vdW-DF2.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -85.20254545254821 | -85.202545450000002 | 0 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | -85.20254545 | QS/regtest-dft-vdw-corr-2/argon-vdW-DF2.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t10.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00117296325816 | -0.001172963258 | 0 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | QS/regtest-dft-vdw-corr-2/dftd3_t10.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t11.inp | 7 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -84.2986400085 | -84.29864001 | 0 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | -84.29864001 | QS/regtest-dft-vdw-corr-2/dftd3_t11.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t12.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00117296325816 | -0.001172963258 | 0 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | -0.001172963258 | QS/regtest-dft-vdw-corr-2/dftd3_t12.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t13.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00045037056834 | -0.00045037056830000001 | 0 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | -0.0004503705683 | QS/regtest-dft-vdw-corr-2/dftd3_t13.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t14.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00022349123009 | -0.00022349123010000001 | 0 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | QS/regtest-dft-vdw-corr-2/dftd3_t14.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t15.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00022349123009 | -0.00022349123010000001 | 0 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | -0.0002234912301 | QS/regtest-dft-vdw-corr-2/dftd3_t15.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t16.inp | 31 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -2.42360772711E-02 | -0.02423607727 | 0 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | -0.02423607727 | QS/regtest-dft-vdw-corr-2/dftd3_t16.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t4.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.02290735609940 | -0.022907356100000002 | 0 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | -0.0229073561 | QS/regtest-dft-vdw-corr-2/dftd3_t4.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t5.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00012095226817 | -0.0001209522682 | 0 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | -0.0001209522682 | QS/regtest-dft-vdw-corr-2/dftd3_t5.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t6.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -84.2986351038 | -84.298635099999998 | 0 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | -84.2986351 | QS/regtest-dft-vdw-corr-2/dftd3_t6.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t7.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -84.2986244998 | -84.298624500000003 | 0 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | -84.2986245 | QS/regtest-dft-vdw-corr-2/dftd3_t7.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t8.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00115782786021 | -0.00115782786 | 0 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | -0.00115782786 | QS/regtest-dft-vdw-corr-2/dftd3_t8.inp | ||
| QS/regtest-dft-vdw-corr-2/dftd3_t9.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00115772641844 | -0.001157726418 | 0 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | -0.001157726418 | QS/regtest-dft-vdw-corr-2/dftd3_t9.inp | ||
| QS/regtest-dft-vdw-corr-3/argon-beef.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -42.46387625350550 | -42.463876249999998 | 0 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | -42.46387625 | QS/regtest-dft-vdw-corr-3/argon-beef.inp | |
| QS/regtest-dft-vdw-corr-3/argon05.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -85.02754472902744 | -85.027544730000002 | 0 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | -85.02754473 | QS/regtest-dft-vdw-corr-3/argon05.inp | |
| QS/regtest-dft-vdw-corr-3/argon06.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -85.18920856557463 | -85.189208570000005 | 0 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | -85.18920857 | QS/regtest-dft-vdw-corr-3/argon06.inp | |
| QS/regtest-dft-vdw-corr-3/argon07.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -85.02497817793046 | -85.024978180000005 | 0 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | -85.02497818 | QS/regtest-dft-vdw-corr-3/argon07.inp | |
| QS/regtest-dft-vdw-corr-3/argon08.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -85.02306261370136 | -85.023062609999997 | 0 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | -85.02306261 | QS/regtest-dft-vdw-corr-3/argon08.inp | |
| QS/regtest-dft-vdw-corr-3/argon09.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -85.02787775596470 | -85.027877759999996 | 0 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | -85.02787776 | QS/regtest-dft-vdw-corr-3/argon09.inp | |
| QS/regtest-dft-vdw-corr-3/argon10.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -85.02786470427115 | -85.027864699999995 | 0 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | -85.0278647 | QS/regtest-dft-vdw-corr-3/argon10.inp | |
| QS/regtest-dft-vdw-corr-3/argon11.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -84.67837136853488 | -84.678371369999994 | 0 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | -84.67837137 | QS/regtest-dft-vdw-corr-3/argon11.inp | |
| QS/regtest-dft-vdw-corr-3/argon12.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -84.67843111943694 | -84.678431119999999 | 0 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | -84.67843112 | QS/regtest-dft-vdw-corr-3/argon12.inp | |
| QS/regtest-dft-vdw-corr-3/argon13.inp | 1 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -84.81673425573452 | -84.816734260000004 | 0 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | -84.81673426 | QS/regtest-dft-vdw-corr-3/argon13.inp | |
| QS/regtest-dft-vdw-corr-3/argon14.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -84.69943317947252 | -84.69943318 | 0 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | -84.69943318 | QS/regtest-dft-vdw-corr-3/argon14.inp | |
| QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00355123783846 | -0.0035512378380000002 | 0 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | -0.003551237838 | QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp | |
| QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.05897356220363 | -0.058973562200000003 | 0 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | -0.0589735622 | QS/regtest-dft-vdw-corr-3/dftd3bj_t2.inp | |
| QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00112424003807 | -0.0011242400379999999 | 0 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | -0.001124240038 | QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp | |
| QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp | 7 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -84.2983390350 | -84.298339029999994 | 0 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | -84.29833903 | QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp | |
| QS/regtest-dlaf/H2O-6.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14603641519601 | -17.146036420000001 | 0 | -17.14603642 | QS/regtest-dlaf/H2O-6.inp | ||||||||||||||||||||||||||
| QS/regtest-dm-ls-scf-1/H2-big-1.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808422055041142 | -27.808422060000002 | 0 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | QS/regtest-dm-ls-scf-1/H2-big-1.inp |
| QS/regtest-dm-ls-scf-1/H2-big-10.inp | 11 | 3.0e-07 | 1.3e-07 | 2.2e+00 | -27.86156878152865 | -27.861568909999999 | 0 | -27.86156874 | -27.86156921 | -27.86156835 | -27.86156911 | -27.86156911 | -27.86156903 | -27.8615689 | -27.86156884 | -27.86156871 | -27.86156915 | -27.86156882 | -27.86156888 | -27.86156791 | -27.86156897 | -27.86156898 | -27.86156516 | -27.86156917 | -27.86156923 | -27.86156812 | -27.86156909 | -27.86156896 | -27.86156912 | -27.8615689 | -27.861569 | -27.86156869 | -27.86156891 | -27.86156882 | QS/regtest-dm-ls-scf-1/H2-big-10.inp |
| QS/regtest-dm-ls-scf-1/H2-big-11.inp | 11 | 3.0e-06 | 9.6e-08 | 3.1e+01 | -27.861528192732166 | -27.861590580000001 | 0 | -27.86158972 | -27.86159103 | -27.86159163 | -27.86158975 | -27.86159002 | -27.86159127 | -27.86159047 | -27.86159019 | -27.8615899 | -27.86159131 | -27.86159017 | -27.86159086 | -27.86159054 | -27.86159006 | -27.86158973 | -27.8615879 | -27.86159038 | -27.86159114 | -27.86159098 | -27.86159058 | -27.86159101 | -27.86159056 | -27.86159079 | -27.86159118 | -27.86159062 | -27.86159075 | -27.86159063 | QS/regtest-dm-ls-scf-1/H2-big-11.inp |
| QS/regtest-dm-ls-scf-1/H2-big-12.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808422055041142 | -27.808422060000002 | 0 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | QS/regtest-dm-ls-scf-1/H2-big-12.inp |
| QS/regtest-dm-ls-scf-1/H2-big-2.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808422055528268 | -27.808422060000002 | 0 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | QS/regtest-dm-ls-scf-1/H2-big-2.inp |
| QS/regtest-dm-ls-scf-1/H2-big-3.inp | 11 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -27.808586398678841 | -27.808586399999999 | 0 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | -27.8085864 | QS/regtest-dm-ls-scf-1/H2-big-3.inp |
| QS/regtest-dm-ls-scf-1/H2-big-4.inp | 11 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -27.808505168773813 | -27.80850517 | 0 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | -27.80850517 | QS/regtest-dm-ls-scf-1/H2-big-4.inp |
| QS/regtest-dm-ls-scf-1/H2-big-5.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -18.233645147453636 | -18.233645150000001 | 0 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | QS/regtest-dm-ls-scf-1/H2-big-5.inp |
| QS/regtest-dm-ls-scf-1/H2-big-6.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -18.233645147453636 | -18.233645150000001 | 0 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | -18.23364515 | QS/regtest-dm-ls-scf-1/H2-big-6.inp |
| QS/regtest-dm-ls-scf-1/H2-big-7.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808422055041142 | -27.808422060000002 | 0 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | QS/regtest-dm-ls-scf-1/H2-big-7.inp |
| QS/regtest-dm-ls-scf-1/H2-big-8.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808422055041142 | -27.808422060000002 | 0 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | QS/regtest-dm-ls-scf-1/H2-big-8.inp |
| QS/regtest-dm-ls-scf-1/H2-big-9.inp | 11 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -27.808395635731472 | -27.808395640000001 | 0 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | -27.80839564 | QS/regtest-dm-ls-scf-1/H2-big-9.inp |
| QS/regtest-dm-ls-scf-1/H2-big-nimages.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808422055041149 | -27.808422060000002 | 0 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | QS/regtest-dm-ls-scf-1/H2-big-nimages.inp |
| QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -32.566467816537354 | -32.56646782 | 0 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | -32.56646782 | QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2-2.inp |
| QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -32.574187281046839 | -32.574187279999997 | 0 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-2.inp |
| QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -65.156508566365304 | -65.15650857 | 0 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | -65.15650857 | QS/regtest-dm-ls-scf-1/H2O-32-dftb-ls-3.inp |
| QS/regtest-dm-ls-scf-1/H2O-32-se-ls-2.inp | 11 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -91.844809918052079 | -91.844809920000003 | 0 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | -91.84480992 | QS/regtest-dm-ls-scf-1/H2O-32-se-ls-2.inp |
| QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -65.156509160977791 | -65.156509159999999 | 0 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-4.inp |
| QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -65.156508922082025 | -65.156508919999993 | 0 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | -65.15650892 | QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-5.inp |
| QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -65.156509160977791 | -65.156509159999999 | 0 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | -65.15650916 | QS/regtest-dm-ls-scf-2/H2O-32-dftb-ls-6.inp |
| QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -32.574186126112359 | -32.574186130000001 | 0 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | QS/regtest-dm-ls-scf-2/H2O-32-dftb-trs4.inp |
| QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_01.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -67.527159993652958 | -67.527159990000001 | 0 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_01.inp |
| QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_02.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -67.527159993652958 | -67.527159990000001 | 0 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_02.inp |
| QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_03.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -67.527159993652731 | -67.527159990000001 | 0 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | -67.52715999 | QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_03.inp |
| QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_04.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -67.52716001935687 | -67.527160019999997 | 0 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_04.inp |
| QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_05.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -67.52716001935687 | -67.527160019999997 | 0 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_05.inp |
| QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_06.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -67.52716001935687 | -67.527160019999997 | 0 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | -67.52716002 | QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_06.inp |
| QS/regtest-dm-ls-scf-3/C_TRS4.inp | 11 | 2.0e-04 | 5.2e-05 | 3.9e+00 | -5.308503835702582 | -5.3086592460000004 | 0 | -5.308392378 | -5.308392388 | -5.308663077 | -5.308644632 | -5.308661243 | -5.308589936 | -5.308664637 | -5.308538466 | -5.308538253 | -5.308552137 | -5.308712229 | -5.308538384 | -5.308665314 | -5.308662066 | -5.308650604 | -5.308662147 | -5.308663203 | -5.308383926 | -5.308652806 | -5.308663999 | -5.308659246 | -5.308465471 | -5.308643039 | -5.308661801 | -5.30867579 | -5.308662083 | -5.308659585 | QS/regtest-dm-ls-scf-3/C_TRS4.inp |
| QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -65.156508767453730 | -65.156508770000002 | 0 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | -65.15650877 | QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-7.inp |
| QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -65.156509052448342 | -65.156509049999997 | 0 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | -65.15650905 | QS/regtest-dm-ls-scf-3/H2O-32-dftb-ls-8.inp |
| QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -32.574186126112359 | -32.574186130000001 | 0 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | -32.57418613 | QS/regtest-dm-ls-scf-3/H2O-32-dftb-trs4-dyn.inp |
| QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -32.574187281046839 | -32.574187279999997 | 0 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | QS/regtest-dm-ls-scf-3/H2O-chebyshev-01.inp |
| QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.163926787927892 | -17.163926790000001 | 0 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | -17.16392679 | QS/regtest-dm-ls-scf-3/H2O-curvy-prop.inp |
| QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -51.496123149381503 | -51.496123150000003 | 0 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp |
| QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -65.156509353902877 | -65.156509349999993 | 0 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp |
| QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -65.156509348964946 | -65.156509349999993 | 0 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | -65.15650935 | QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-2.inp |
| QS/regtest-dm-ls-scf-3/H2O-dipole.inp | 39 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.4862112 | 0.48621120000000001 | 0 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | 0.4862112 | QS/regtest-dm-ls-scf-3/H2O-dipole.inp |
| QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.178459065026125 | -17.178459069999999 | 0 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | -17.17845907 | QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp |
| QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -51.496124073690879 | -51.49612407 | 0 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | -51.49612407 | QS/regtest-dm-ls-scf-3/H2O-restart-read-curvy.inp |
| QS/regtest-dm-ls-scf-3/H2O-restart-read.inp | 11 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -51.496123418414186 | -51.496123420000004 | 0 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | -51.49612342 | QS/regtest-dm-ls-scf-3/H2O-restart-read.inp |
| QS/regtest-dm-ls-scf-3/H2O-restart-write.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -51.496123149381503 | -51.496123150000003 | 0 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | -51.49612315 | QS/regtest-dm-ls-scf-3/H2O-restart-write.inp |
| QS/regtest-dm-ls-scf-3/H2_curvy-1.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808687287777047 | -27.808687290000002 | 0 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | QS/regtest-dm-ls-scf-3/H2_curvy-1.inp |
| QS/regtest-dm-ls-scf-3/H2_curvy-2.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808687287777051 | -27.808687290000002 | 0 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | QS/regtest-dm-ls-scf-3/H2_curvy-2.inp |
| QS/regtest-dm-ls-scf-3/H2_curvy-3.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808687287777047 | -27.808687290000002 | 0 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | -27.80868729 | QS/regtest-dm-ls-scf-3/H2_curvy-3.inp |
| QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -7.995026750654139 | -7.9950267510000002 | 0 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | -7.995026751 | QS/regtest-dm-ls-scf-3/ch4_DIIS-TRS4.inp |
| QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -22.137028020221496 | -22.137028019999999 | 0 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | -22.13702802 | QS/regtest-dm-ls-scf-3/cho_DIIS-TRS4.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-DEFAULTS.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737705912356 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-DEFAULTS.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737705912356 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737705912356 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ3.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737706156235 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ3.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ4.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737706156235 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ4.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ5.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737706156235 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ5.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ6.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737706156161 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ6.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ7.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737706162669 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ7.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT3.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737715859993 | -17.031737719999999 | 0 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | -17.03173772 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT3.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT4.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737702677930 | -17.031737700000001 | 0 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | -17.0317377 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT4.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT5.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737600352223 | -17.0317376 | 0 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | -17.0317376 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT5.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737706156235 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737706156235 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737706156235 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737705912356 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS.inp |
| QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS3.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.031737706156235 | -17.031737710000002 | 0 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | -17.03173771 | QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS3.inp |
| QS/regtest-double-hybrid-1/H2O_B2PLYP.inp | 11 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -76.294872753305484 | -76.294872749999996 | 0 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | -76.29487275 | QS/regtest-double-hybrid-1/H2O_B2PLYP.inp | ||
| QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp | 11 | 2.0e-06 | 2.5e-07 | 7.9e+00 | -17.155342777785719 | -17.155346229999999 | 0 | -17.15534623 | -17.15534622 | -17.15534621 | -17.15534623 | -17.15534623 | -17.15534507 | -17.15534621 | -17.15534621 | -17.15534619 | -17.15534623 | -17.15534623 | -17.15534623 | -17.15534623 | -17.15534622 | -17.15534267 | -17.15534189 | -17.15534623 | -17.15534623 | -17.15534622 | -17.15534621 | -17.15534622 | -17.15534623 | -17.15534623 | -17.15534623 | -17.15534623 | QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp | ||
| QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp | 11 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -76.279036985508839 | -76.279036989999994 | 0 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | -76.27903699 | QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp | ||
| QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -76.311305833143180 | -76.311305829999995 | 0 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | -76.31130583 | QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp | ||
| QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp | 11 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -39.834792818663516 | -39.834792819999997 | 0 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | -39.83479282 | QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp | ||
| QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp | 11 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -76.294950523320622 | -76.29495052 | 0 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | -76.29495052 | QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp | ||
| QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp | 11 | 3.0e-08 | 2.7e-08 | 1.1e+00 | -6.993666776513744 | -6.993666589 | 0 | -6.993666589 | -6.993666589 | -6.993666589 | -6.993666589 | -6.993666589 | -6.993666777 | -6.993666777 | -6.993666777 | -6.993666777 | -6.993666777 | -6.993666777 | -6.993666777 | -6.993666589 | -6.993666589 | -6.993666777 | -6.993666589 | -6.993666589 | -6.993666589 | -6.993666589 | -6.993666589 | -6.993666589 | -6.993666589 | -6.993666589 | -6.993666589 | -6.993666589 | -6.993666589 | QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp | |
| QS/regtest-double-hybrid-grad-laplace/H2O_br89_mp2.inp | 11 | 4.0e-09 | 5.8e-10 | 6.9e+00 | -17.152576825233368 | -17.152576830000001 | 0 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257682 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257682 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257682 | -17.15257682 | -17.15257683 | -17.15257683 | -17.15257683 | -17.15257683 | QS/regtest-double-hybrid-grad-laplace/H2O_br89_mp2.inp | |
| QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp | 11 | 4.0e-08 | 3.3e-08 | 1.2e+00 | -7.008734958439089 | -7.008734724 | 0 | -7.008734724 | -7.008734724 | -7.008734724 | -7.008734724 | -7.008734724 | -7.008734958 | -7.008734958 | -7.008734958 | -7.008734958 | -7.008734958 | -7.008734958 | -7.008734958 | -7.008734724 | -7.008734724 | -7.008734958 | -7.008734724 | -7.008734724 | -7.008734724 | -7.008734724 | -7.008734724 | -7.008734724 | -7.008734724 | -7.008734724 | -7.008734724 | -7.008734724 | -7.008734724 | QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp | |
| QS/regtest-double-hybrid-grad-meta/H2O_tpss_mp2.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -17.159902703207120 | -17.1599027 | 0 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | -17.1599027 | QS/regtest-double-hybrid-grad-meta/H2O_tpss_mp2.inp | |
| QS/regtest-double-hybrid-grad-numer-meta/CH_tpss_mp2.inp | 11 | 7.0e-09 | 3.0e-09 | 2.3e+00 | -7.570243568596605 | -7.570243542 | 0 | -7.570243551 | -7.57024354 | -7.570243563 | -7.570243551 | -7.570243539 | -7.57024353 | -7.570243556 | -7.570243542 | -7.570243541 | -7.570243546 | -7.570243544 | -7.570243545 | -7.570243539 | -7.570243545 | -7.570243535 | -7.570243543 | -7.570243565 | -7.570243524 | -7.570243538 | -7.570243535 | -7.570243542 | -7.570243561 | -7.570243548 | -7.570243556 | -7.57024354 | -7.57024354 | QS/regtest-double-hybrid-grad-numer-meta/CH_tpss_mp2.inp | |
| QS/regtest-double-hybrid-grad-numer-meta/H2O_tpss_mp2.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -17.159885409843870 | -17.159885410000001 | 0 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | -17.15988541 | QS/regtest-double-hybrid-grad-numer-meta/H2O_tpss_mp2.inp | |
| QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -7.566477296700439 | -7.5664772969999996 | 0 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | -7.566477297 | QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp |
| QS/regtest-double-hybrid-grad-numer/H2O_pbe_mp2.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -17.498782649633270 | -17.498782649999999 | 0 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | QS/regtest-double-hybrid-grad-numer/H2O_pbe_mp2.inp |
| QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -7.494305861278315 | -7.494305861 | 0 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | -7.494305861 | QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp |
| QS/regtest-double-hybrid-grad/H2O_pbe_mp2.inp | 11 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -17.498782653670656 | -17.498782649999999 | 0 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | -17.49878265 | QS/regtest-double-hybrid-grad/H2O_pbe_mp2.inp |
| QS/regtest-double-hybrid-stress-meta/CH3_tpss_mp2_an.inp | 31 | 3.0e-04 | 4.3e-09 | 6.9e+04 | -2.54808062417E+00 | -2.5483055069999998 | 0 | -2.548305506 | -2.548305507 | -2.548305496 | -2.548305507 | -2.548305511 | -2.548305508 | -2.548305506 | -2.548305507 | -2.548305506 | -2.5483055 | -2.54830551 | -2.548305502 | -2.548305502 | -2.548305507 | -2.548305508 | -2.548305508 | -2.548305503 | -2.548305509 | -2.548305511 | -2.548305509 | -2.548305508 | -2.548305503 | -2.548305509 | -2.548305511 | -2.54830551 | -2.54830551 | QS/regtest-double-hybrid-stress-meta/CH3_tpss_mp2_an.inp | |
| QS/regtest-double-hybrid-stress-meta/H2O_tpss_mp2_an.inp | 31 | 2.0e-05 | 1.9e-06 | 1.1e+01 | 2.54869194190E+01 | 25.48691942 | 0 | 25.48691942 | 25.48691942 | 25.48691942 | 25.48691942 | 25.48691942 | 25.48687134 | 25.48687134 | 25.48687134 | 25.48687134 | 25.48687134 | 25.48687134 | 25.48687134 | 25.48691942 | 25.48691942 | 25.48687134 | 25.48691942 | 25.48691942 | 25.48691942 | 25.48691942 | 25.48691942 | 25.48691942 | 25.48691942 | 25.48691942 | 25.48691942 | 25.48691942 | 25.48691942 | QS/regtest-double-hybrid-stress-meta/H2O_tpss_mp2_an.inp | |
| QS/regtest-double-hybrid-stress-numer-laplace/CH3_br89_mp2_numer.inp | 31 | 3.0e-04 | 2.5e-09 | 1.2e+05 | -2.03608134504E+00 | -2.0360813430000002 | 0 | -2.036081346 | -2.036081347 | -2.03608134 | -2.036081342 | -2.036081342 | -2.036081346 | -2.036081347 | -2.036081342 | -2.036081341 | -2.036081344 | -2.036081345 | -2.036081342 | -2.036081347 | -2.036081344 | -2.036081343 | -2.03608134 | -2.036081343 | -2.036081341 | -2.036081348 | -2.036081342 | -2.036081341 | -2.036081341 | -2.036081346 | -2.036081344 | -2.036081342 | -2.036081343 | QS/regtest-double-hybrid-stress-numer-laplace/CH3_br89_mp2_numer.inp | |
| QS/regtest-double-hybrid-stress-numer-laplace/H2O_br89_mp2_numer.inp | 31 | 2.0e-05 | 1.8e-06 | 1.1e+01 | 2.55423523081E+01 | 25.542399469999999 | 0 | 25.54239947 | 25.54239949 | 25.5423995 | 25.5423995 | 25.54239947 | 25.54235228 | 25.54235229 | 25.54235231 | 25.5423523 | 25.54235231 | 25.5423523 | 25.54235232 | 25.54239949 | 25.54239947 | 25.54235229 | 25.54239948 | 25.54239947 | 25.54239949 | 25.54239948 | 25.54239949 | 25.54239948 | 25.54239949 | 25.54239948 | 25.54239947 | 25.5423995 | 25.54239946 | QS/regtest-double-hybrid-stress-numer-laplace/H2O_br89_mp2_numer.inp | |
| QS/regtest-double-hybrid-stress-numer-meta/CH3_tpss_mp2_numer.inp | 31 | 3.0e-04 | 0.0e+00 | 3.0e+10 | -1.97880393918E+00 | -1.9788039390000001 | 0 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | -1.978803939 | QS/regtest-double-hybrid-stress-numer-meta/CH3_tpss_mp2_numer.inp | |
| QS/regtest-double-hybrid-stress-numer-meta/H2O_tpss_mp2_numer.inp | 31 | 2.0e-05 | 1.9e-06 | 1.1e+01 | 2.54850505089E+01 | 25.484757689999999 | 0 | 25.48475769 | 25.48475769 | 25.48475769 | 25.48475769 | 25.48475769 | 25.48470963 | 25.48470963 | 25.48470963 | 25.48470963 | 25.48470963 | 25.48470963 | 25.48470963 | 25.48475769 | 25.48475769 | 25.48470963 | 25.48475769 | 25.48475769 | 25.48475769 | 25.48475769 | 25.48475769 | 25.48475769 | 25.48475769 | 25.48475769 | 25.48475769 | 25.48475769 | 25.48475769 | QS/regtest-double-hybrid-stress-numer-meta/H2O_tpss_mp2_numer.inp | |
| QS/regtest-double-hybrid-stress-numer/CH3_pbe_mp2_an.inp | 31 | 3.0e-04 | 4.1e-10 | 7.4e+05 | -2.46395259407E+00 | -2.4635908629999999 | 0 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590862 | -2.463590863 | QS/regtest-double-hybrid-stress-numer/CH3_pbe_mp2_an.inp |
| QS/regtest-double-hybrid-stress-numer/H2O_pbe_mp2_an.inp | 31 | 2.0e-05 | 4.1e-06 | 4.8e+00 | -5.90054852250E-01 | -0.59005577249999996 | 0 | -0.5900570437 | -0.5900548824 | -0.5900571263 | -0.5900569712 | -0.5900566167 | -0.5900533311 | -0.5900543965 | -0.5900544882 | -0.5900541469 | -0.5900551862 | -0.5900544621 | -0.5900568199 | -0.5900564989 | -0.5900539025 | -0.5900557725 | -0.5900581253 | -0.5900543889 | -0.5900561912 | -0.5900552028 | -0.5900574543 | -0.5900574165 | -0.5900558249 | -0.5900534422 | -0.590058165 | -0.5900551929 | -0.5900556772 | -0.5900576383 | QS/regtest-double-hybrid-stress-numer/H2O_pbe_mp2_an.inp |
| QS/regtest-double-hybrid-stress/CH3_pbe_mp2_an.inp | 31 | 3.0e-04 | 4.1e-10 | 7.4e+05 | -2.46394792935E+00 | -2.4635908629999999 | 0 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590863 | -2.463590862 | -2.463590863 | QS/regtest-double-hybrid-stress/CH3_pbe_mp2_an.inp |
| QS/regtest-double-hybrid-stress/H2O_pbe_mp2_an.inp | 31 | 2.0e-05 | 1.3e-05 | 1.5e+00 | -5.90056513122E-01 | -0.59005527390000001 | 0 | -0.5900532912 | -0.5900534864 | -0.5900550057 | -0.5900569712 | -0.5900574689 | -0.5900533311 | -0.5900552739 | -0.5900548344 | -0.5900562524 | -0.5900536496 | -0.5900569786 | -0.5900632255 | -0.5900564989 | -0.5900539025 | -0.5900535261 | -0.5900549515 | -0.5900543889 | -0.5900593811 | -0.5900541448 | -0.5900555428 | -0.5900580593 | -0.5900557198 | -0.5900585704 | -0.5900536392 | -0.5900570063 | -0.5900535889 | -0.5900565634 | QS/regtest-double-hybrid-stress/H2O_pbe_mp2_an.inp |
| QS/regtest-ec-force/N2_t01.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.811978822934346 | -19.81197882 | 0 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | -19.81197882 | QS/regtest-ec-force/N2_t01.inp | ||
| QS/regtest-ec-force/N2_t02.inp | 11 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -19.920157485812176 | -19.920157490000001 | 0 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | -19.92015749 | QS/regtest-ec-force/N2_t02.inp | ||
| QS/regtest-ec-force/N2_t03.inp | 11 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -19.812276059625223 | -19.812276059999999 | 0 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | -19.81227606 | QS/regtest-ec-force/N2_t03.inp | ||
| QS/regtest-ec-force/N2_t04.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.919507649230656 | -19.91950765 | 0 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | -19.91950765 | QS/regtest-ec-force/N2_t04.inp | ||
| QS/regtest-ec-force/N2_t05.inp | 11 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -19.921963323828781 | -19.92196332 | 0 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | -19.92196332 | QS/regtest-ec-force/N2_t05.inp | ||
| QS/regtest-ec-force/N2_t06.inp | 11 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -19.812023408522769 | -19.812023409999998 | 0 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | -19.81202341 | QS/regtest-ec-force/N2_t06.inp | ||
| QS/regtest-ec-force/N2_t07.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -19.971002008270300 | -19.971002009999999 | 0 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | -19.97100201 | QS/regtest-ec-force/N2_t07.inp | ||
| QS/regtest-ec-force/N2_t08.inp | 11 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -20.085007089026508 | -20.085007090000001 | 0 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | -20.08500709 | QS/regtest-ec-force/N2_t08.inp | ||
| QS/regtest-ec-force/N2_t08b.inp | 11 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -20.085007124872416 | -20.08500712 | 0 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | -20.08500712 | QS/regtest-ec-force/N2_t08b.inp | ||
| QS/regtest-ec-force/N2_t09.inp | 11 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -20.088188602561136 | -20.088188599999999 | 0 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | -20.0881886 | QS/regtest-ec-force/N2_t09.inp | ||
| QS/regtest-ec-force/N2_t10.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -20.097436478908300 | -20.097436479999999 | 0 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | -20.09743648 | QS/regtest-ec-force/N2_t10.inp | ||
| QS/regtest-ec-force/N2_t11.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.903215481271037 | -19.90321548 | 0 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | -19.90321548 | QS/regtest-ec-force/N2_t11.inp | ||
| QS/regtest-ec-force/N2_t12.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.927659863155839 | -19.927659859999999 | 0 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | -19.92765986 | QS/regtest-ec-force/N2_t12.inp | ||
| QS/regtest-ec-force/N2_t13.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.903137809792312 | -19.90313781 | 0 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | -19.90313781 | QS/regtest-ec-force/N2_t13.inp | ||
| QS/regtest-ec-force/N2_t14.inp | 11 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -19.927232207418513 | -19.92723221 | 0 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | -19.92723221 | QS/regtest-ec-force/N2_t14.inp | ||
| QS/regtest-ec-force/N2_t15.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.918432714159358 | -19.918432710000001 | 0 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | -19.91843271 | QS/regtest-ec-force/N2_t15.inp | ||
| QS/regtest-ec-force/N2_t16.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -19.918432696987356 | -19.9184327 | 0 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | -19.9184327 | QS/regtest-ec-force/N2_t16.inp | ||
| QS/regtest-ec-meta/N2_br89_pade.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.795370307536491 | -19.795370309999999 | 0 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | -19.79537031 | QS/regtest-ec-meta/N2_br89_pade.inp | |
| QS/regtest-ec-meta/N2_br89_pade_stress.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -5.02543292201E+02 | -502.5432922 | 0 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | -502.5432922 | QS/regtest-ec-meta/N2_br89_pade_stress.inp | |
| QS/regtest-ec-meta/N2_pade_br89.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.519044036224891 | -19.519044040000001 | 0 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | -19.51904404 | QS/regtest-ec-meta/N2_pade_br89.inp | |
| QS/regtest-ec-meta/N2_pade_br89_stress.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -5.03273252086E+02 | -503.27325209999998 | 0 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | -503.2732521 | QS/regtest-ec-meta/N2_pade_br89_stress.inp | |
| QS/regtest-ec-meta/N2_pade_tpss.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.529546812850718 | -19.529546809999999 | 0 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | -19.52954681 | QS/regtest-ec-meta/N2_pade_tpss.inp | |
| QS/regtest-ec-meta/N2_pade_tpss_stress.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -5.01969865527E+02 | -501.96986550000003 | 0 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | -501.9698655 | QS/regtest-ec-meta/N2_pade_tpss_stress.inp | |
| QS/regtest-ec-meta/N2_tpss_pade.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -19.795492393131141 | -19.79549239 | 0 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | -19.79549239 | QS/regtest-ec-meta/N2_tpss_pade.inp | |
| QS/regtest-ec-meta/N2_tpss_pade_stress.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -5.02652401254E+02 | -502.65240130000001 | 0 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | -502.6524013 | QS/regtest-ec-meta/N2_tpss_pade_stress.inp | |
| QS/regtest-ec-stress/N2_t01.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 3.26443566797E+01 | 32.644356680000001 | 0 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | 32.64435668 | QS/regtest-ec-stress/N2_t01.inp | ||
| QS/regtest-ec-stress/N2_t02.inp | 31 | 5.0e-05 | 0.0e+00 | 5.0e+09 | 3.26450578945E+01 | 32.645057889999997 | 0 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | 32.64505789 | QS/regtest-ec-stress/N2_t02.inp | ||
| QS/regtest-ec-stress/N2_t03.inp | 31 | 5.0e-05 | 0.0e+00 | 5.0e+09 | 3.25833150889E+01 | 32.583315089999999 | 0 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | 32.58331509 | QS/regtest-ec-stress/N2_t03.inp | ||
| QS/regtest-ec-stress/N2_t04.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 3.27026970587E+01 | 32.702697059999998 | 0 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | 32.70269706 | QS/regtest-ec-stress/N2_t04.inp | ||
| QS/regtest-ec-stress/N2_t05.inp | 31 | 5.0e-05 | 0.0e+00 | 5.0e+09 | -4.99918264201E+02 | -499.91826420000001 | 0 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | -499.9182642 | QS/regtest-ec-stress/N2_t05.inp | ||
| QS/regtest-ec-stress/N2_t06.inp | 31 | 5.0e-05 | 0.0e+00 | 5.0e+09 | -5.02611808577E+02 | -502.61180860000002 | 0 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | -502.6118086 | QS/regtest-ec-stress/N2_t06.inp | ||
| QS/regtest-ec-stress/N2_t07.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -5.09706561950E+02 | -509.7065619 | 0 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | -509.7065619 | QS/regtest-ec-stress/N2_t07.inp | ||
| QS/regtest-ec-stress/N2_t08.inp | 31 | 5.0e-05 | 0.0e+00 | 5.0e+09 | -4.40020265431E+02 | -440.02026540000003 | 0 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | -440.0202654 | QS/regtest-ec-stress/N2_t08.inp | ||
| QS/regtest-ec-stress/N2_t08b.inp | 31 | 5.0e-05 | 0.0e+00 | 5.0e+09 | -5.04243430029E+02 | -504.24342999999999 | 0 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | -504.24343 | QS/regtest-ec-stress/N2_t08b.inp | ||
| QS/regtest-ec-stress/N2_t09.inp | 31 | 5.0e-05 | 0.0e+00 | 5.0e+09 | -5.06200216422E+02 | -506.20021639999999 | 0 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | -506.2002164 | QS/regtest-ec-stress/N2_t09.inp | ||
| QS/regtest-ec-stress/N2_t10.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -4.39582090179E+02 | -439.58209019999998 | 0 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | -439.5820902 | QS/regtest-ec-stress/N2_t10.inp | ||
| QS/regtest-ec-stress/N2_t11.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -4.99281767965E+02 | -499.281768 | 0 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | -499.281768 | QS/regtest-ec-stress/N2_t11.inp | ||
| QS/regtest-ec-stress/N2_t12.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -5.69368274518E+02 | -569.36827449999998 | 0 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | -569.3682745 | QS/regtest-ec-stress/N2_t12.inp | ||
| QS/regtest-ec-stress/N2_t13.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -5.68693895220E+02 | -568.69389520000004 | 0 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | -568.6938952 | QS/regtest-ec-stress/N2_t13.inp | ||
| QS/regtest-ec-stress/N2_t14.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -5.69208832157E+02 | -569.20883219999996 | 0 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | -569.2088322 | QS/regtest-ec-stress/N2_t14.inp | ||
| QS/regtest-ec/2H2O_ecmao.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -34.0838901711 | -34.083890169999997 | 0 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | -34.08389017 | QS/regtest-ec/2H2O_ecmao.inp | |||
| QS/regtest-ec/2H2O_ecmao2.inp | 11 | 1.0e-08 | 8.7e-10 | 1.1e+01 | -34.4437114917 | -34.443711520000001 | 0 | -34.44371152 | -34.44371152 | -34.44371149 | -34.44371152 | -34.44371152 | -34.44371152 | -34.44371152 | -34.44371152 | -34.44371152 | -34.44371152 | -34.44371152 | -34.44371149 | -34.44371152 | -34.44371152 | -34.44371152 | -34.44371149 | -34.44371149 | -34.44371152 | -34.44371152 | -34.44371149 | -34.44371152 | -34.44371152 | -34.44371152 | -34.44371152 | QS/regtest-ec/2H2O_ecmao2.inp | |||
| QS/regtest-ec/H2O_KSH_AO_numdiag.inp | 31 | 1.0e-05 | 4.1e-10 | 2.4e+04 | -2.41849782017E+00 | -2.4184978199999998 | 0 | -2.41849782 | -2.418497821 | -2.418497821 | -2.41849782 | -2.41849782 | -2.41849782 | -2.418497821 | -2.418497821 | -2.418497821 | -2.418497821 | -2.41849782 | -2.41849782 | -2.41849782 | -2.41849782 | -2.41849782 | -2.41849782 | -2.418497821 | -2.41849782 | -2.41849782 | -2.41849782 | -2.41849782 | -2.41849782 | -2.41849782 | -2.41849782 | QS/regtest-ec/H2O_KSH_AO_numdiag.inp | |||
| QS/regtest-ec/H2O_KSH_MO_an.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 4.50118137345E+01 | 45.01181373 | 0 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | 45.01181373 | QS/regtest-ec/H2O_KSH_MO_an.inp | |||
| QS/regtest-ec/H2O_ec.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.2629537942 | -17.262953790000001 | 0 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | QS/regtest-ec/H2O_ec.inp | |||
| QS/regtest-ec/H2O_ec_otdiag_atomic.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.262953794245810 | -17.262953790000001 | 0 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | -17.26295379 | QS/regtest-ec/H2O_ec_otdiag_atomic.inp | |||
| QS/regtest-ec/H2O_ec_otdiag_gs.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.215533866999245 | -17.215533870000002 | 0 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | -17.21553387 | QS/regtest-ec/H2O_ec_otdiag_gs.inp | |||
| QS/regtest-ec/H2O_ec_sign.inp | 11 | 1.0e-06 | 1.1e-07 | 9.2e+00 | -17.296853984563839 | -17.296853089999999 | 0 | -17.29685196 | -17.29685309 | -17.29685217 | -17.2968529 | -17.29685231 | -17.29685383 | -17.29685237 | -17.29685241 | -17.29685497 | -17.29685317 | -17.2968525 | -17.29685325 | -17.29685426 | -17.29685317 | -17.2968531 | -17.29685387 | -17.29685327 | -17.29685287 | -17.29685487 | -17.29685355 | -17.29685243 | -17.29685482 | -17.29685288 | -17.29685262 | QS/regtest-ec/H2O_ec_sign.inp | |||
| QS/regtest-ec/H2O_ec_trs4.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.296853080783347 | -17.296853080000002 | 0 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | -17.29685308 | QS/regtest-ec/H2O_ec_trs4.inp | |||
| QS/regtest-ec/H2_H2O-xcLLP_ec.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -18.1323810074 | -18.13238101 | 0 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | -18.13238101 | QS/regtest-ec/H2_H2O-xcLLP_ec.inp | |||
| QS/regtest-ec/H2_H2O_KSKGeH_AO_an.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 1.95042985060E+02 | 195.0429852 | 0 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | 195.0429852 | QS/regtest-ec/H2_H2O_KSKGeH_AO_an.inp | |||
| QS/regtest-ec/H2_H2O_KSKGeH_AO_grad.inp | 72 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 0.01991310 | 0.0199131 | 0 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | 0.0199131 | QS/regtest-ec/H2_H2O_KSKGeH_AO_grad.inp | |||
| QS/regtest-ec/H2_H2O_KSKGeH_MO_an.inp | 31 | 1.0e-05 | 4.4e-09 | 2.3e+03 | -9.06100773653E-01 | -0.90610077389999999 | 0 | -0.906100774 | -0.9061007734 | -0.9061007739 | -0.9061007747 | -0.9061007725 | -0.9061007699 | -0.9061007714 | -0.9061007746 | -0.9061007739 | -0.9061007739 | -0.906100774 | -0.9061007741 | -0.9061007748 | -0.9061007753 | -0.9061007731 | -0.9061007726 | -0.9061007743 | -0.906100774 | -0.9061007737 | -0.9061007727 | -0.9061007751 | -0.9061007724 | -0.9061007731 | -0.9061007739 | QS/regtest-ec/H2_H2O_KSKGeH_MO_an.inp | |||
| QS/regtest-ec/H2_H2O_KSKGeH_MO_grad.inp | 72 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 0.02066929 | 0.02066929 | 0 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | 0.02066929 | QS/regtest-ec/H2_H2O_KSKGeH_MO_grad.inp | |||
| QS/regtest-ec/H2_H2O_LSKGaH_AO_an.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 1.49007996537E+02 | 149.0079964 | 0 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | 149.0079964 | QS/regtest-ec/H2_H2O_LSKGaH_AO_an.inp | |||
| QS/regtest-ec/H2_H2O_LSKGaH_AO_grad.inp | 72 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 0.24253827 | 0.24253827 | 0 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | 0.24253827 | QS/regtest-ec/H2_H2O_LSKGaH_AO_grad.inp | |||
| QS/regtest-ec/H2_H2O_LSKGaH_MO_an.inp | 31 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 1.49107834133E+02 | 149.10783409999999 | 0 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | 149.1078341 | QS/regtest-ec/H2_H2O_LSKGaH_MO_an.inp | |||
| QS/regtest-ec/H2_H2O_LSKGaH_MO_grad.inp | 72 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 0.24256217 | 0.24256216999999999 | 0 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | 0.24256217 | QS/regtest-ec/H2_H2O_LSKGaH_MO_grad.inp | |||
| QS/regtest-ec/H2_H2O_ec.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -18.4641086282 | -18.464108629999998 | 0 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | -18.46410863 | QS/regtest-ec/H2_H2O_ec.inp | |||
| QS/regtest-ec/H2_H2O_ecprim.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -18.4071025433 | -18.40710254 | 0 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | -18.40710254 | QS/regtest-ec/H2_H2O_ecprim.inp | |||
| QS/regtest-ec/HF2_ec_voronoi.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -49.7897161711 | -49.789716169999998 | 0 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | -49.78971617 | QS/regtest-ec/HF2_ec_voronoi.inp | |||
| QS/regtest-ec/HF_ec_dipole.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -24.8917060368 | -24.891706039999999 | 0 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | QS/regtest-ec/HF_ec_dipole.inp | |||
| QS/regtest-ec/HF_ec_field.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -24.8908706031 | -24.8908706 | 0 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | -24.8908706 | QS/regtest-ec/HF_ec_field.inp | |||
| QS/regtest-ec/HF_ec_voronoi.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -24.8917060368 | -24.891706039999999 | 0 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | -24.89170604 | QS/regtest-ec/HF_ec_voronoi.inp | |||
| QS/regtest-ec/N2_ec-hfx-admm.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -19.8434174923 | -19.84341749 | 0 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | -19.84341749 | QS/regtest-ec/N2_ec-hfx-admm.inp | |||
| QS/regtest-ec/N2_ec-hfx.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -19.8158435718 | -19.815843569999998 | 0 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | -19.81584357 | QS/regtest-ec/N2_ec-hfx.inp | |||
| QS/regtest-ec/N2_ec.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -19.9088452474 | -19.908845249999999 | 0 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | -19.90884525 | QS/regtest-ec/N2_ec.inp | |||
| QS/regtest-ec/N2_ec_tc2.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -19.814762143139120 | -19.814762139999999 | 0 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | -19.81476214 | QS/regtest-ec/N2_ec_tc2.inp | |||
| QS/regtest-ecp-2/Rn_stuttgart_gapw.inp | 31 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 3.56470376649E-01 | 0.35647037669999998 | 0 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | 0.3564703767 | QS/regtest-ecp-2/Rn_stuttgart_gapw.inp | |||
| QS/regtest-ecp-2/SbH3_def2_gapw.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -241.595963788403253 | -241.59596379999999 | 0 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | -241.5959638 | QS/regtest-ecp-2/SbH3_def2_gapw.inp | |||
| QS/regtest-ecp/ICl_lanl2dz_gpw.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -23.515911094537550 | -23.515911089999999 | 0 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | -23.51591109 | QS/regtest-ecp/ICl_lanl2dz_gpw.inp | |||
| QS/regtest-ecp/Rn_stuttgart_gapw.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -25.632304810373267 | -25.632304810000001 | 0 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | -25.63230481 | QS/regtest-ecp/Rn_stuttgart_gapw.inp | |||
| QS/regtest-ecp/SbH3_def2_gapw.inp | 11 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -212.357670903187426 | -212.35767089999999 | 0 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | -212.3576709 | QS/regtest-ecp/SbH3_def2_gapw.inp | |||
| QS/regtest-elpa-2/H2O-elpa-redistribute-forced.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -16.973327966484170 | -16.97332797 | 0 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | QS/regtest-elpa-2/H2O-elpa-redistribute-forced.inp | |||||||||||
| QS/regtest-elpa-2/H2O-elpa-redistribute.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -16.973327966484170 | -16.97332797 | 0 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | -16.97332797 | QS/regtest-elpa-2/H2O-elpa-redistribute.inp | |||||||||||
| QS/regtest-elpa-qr/si128-elpa-qr-unsafe.inp | 95 | 6.0e-12 | 0.0e+00 | 6.0e+02 | 0.24150048519605 | 0.2415004852 | 0 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | QS/regtest-elpa-qr/si128-elpa-qr-unsafe.inp | |||||||||||
| QS/regtest-elpa-qr/si128-elpa-qr.inp | 95 | 6.0e-12 | 0.0e+00 | 6.0e+02 | 0.24150048519605 | 0.2415004852 | 0 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | QS/regtest-elpa-qr/si128-elpa-qr.inp | |||||||||||
| QS/regtest-elpa-qr/si128-elpa.inp | 95 | 6.0e-12 | 0.0e+00 | 6.0e+02 | 0.24150048519605 | 0.2415004852 | 0 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | 0.2415004852 | QS/regtest-elpa-qr/si128-elpa.inp | |||||||||||
| QS/regtest-elpa/H2O-6.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14603641519601 | -17.146036420000001 | 0 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | QS/regtest-elpa/H2O-6.inp | |||||||||||
| QS/regtest-embed/H2O_H2_pbe.inp | 11 | 2.0e-09 | 0.0e+00 | 2.0e+05 | -18.3216363855 | -18.321636389999998 | 0 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | -18.32163639 | QS/regtest-embed/H2O_H2_pbe.inp | ||
| QS/regtest-embed/H2O_H2_pbe_FAB.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -18.3826585434 | -18.382658540000001 | 0 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | -18.38265854 | QS/regtest-embed/H2O_H2_pbe_FAB.inp | ||
| QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -18.3246760167 | -18.324676019999998 | 0 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | -18.32467602 | QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp | ||
| QS/regtest-embed/H2O_H2_pbe_grid.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -18.3246249755 | -18.324624979999999 | 0 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | -18.32462498 | QS/regtest-embed/H2O_H2_pbe_grid.inp | ||
| QS/regtest-embed/H2O_H2_pbe_mp2.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -18.3178512470 | -18.31785125 | 0 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | -18.31785125 | QS/regtest-embed/H2O_H2_pbe_mp2.inp | ||
| QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp | 11 | 2.0e-08 | 0.0e+00 | 2.0e+06 | -18.361085684018075 | -18.361085679999999 | 0 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | -18.36108568 | QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp | ||
| QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -2.078428409941856 | -2.0784284099999999 | 0 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | -2.07842841 | QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp | ||
| QS/regtest-embed/H_H_given_embed.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -0.49080678947 | -0.49080678950000001 | 0 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | -0.4908067895 | QS/regtest-embed/H_H_given_embed.inp | ||
| QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -1.05060718524 | -1.0506071850000001 | 0 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | -1.050607185 | QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp | ||
| QS/regtest-embed/H_H_pbe_pbe0_triplet.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -0.94029723471 | -0.94029723470000004 | 0 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | -0.9402972347 | QS/regtest-embed/H_H_pbe_pbe0_triplet.inp | ||
| QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -0.94028826539 | -0.94028826539999999 | 0 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp | ||
| QS/regtest-embed/H_H_pbe_pbe0_triplet_grid_restart_cube.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -0.94028826537 | -0.94028826539999999 | 0 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | -0.9402882654 | QS/regtest-embed/H_H_pbe_pbe0_triplet_grid_restart_cube.inp | ||
| QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -0.94029723455 | -0.94029723460000003 | 0 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | -0.9402972346 | QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp | ||
| QS/regtest-epr-1/H2Om.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -75.901123242692435 | -75.901123240000004 | 0 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | -75.90112324 | QS/regtest-epr-1/H2Om.inp |
| QS/regtest-epr-1/NO2-EPR-1.inp | 20 | 2.0e-02 | 0.0e+00 | 2.0e+12 | -0.0012817000000000000 | -0.0012817 | 0 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | -0.0012817 | QS/regtest-epr-1/NO2-EPR-1.inp |
| QS/regtest-epr-1/NO2-EPR-2.inp | 20 | 7.0e-01 | 0.0e+00 | 7.0e+13 | -0.0017388500000000000 | -0.0014277300000000001 | 0 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | -0.00142773 | QS/regtest-epr-1/NO2-EPR-2.inp |
| QS/regtest-epr-1/NO2-EPR-3.inp | 20 | 1.0e+00 | 0.0e+00 | 1.0e+14 | -0.00140565 | -0.0016656399999999999 | 0 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | -0.00166564 | QS/regtest-epr-1/NO2-EPR-3.inp |
| QS/regtest-epr-1/NO2-EPR-keys-1.inp | 20 | 2.0e-02 | 7.3e-04 | 2.7e+01 | -0.0013078100000000000 | -0.0013076800000000001 | 0 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130864 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | -0.00130768 | QS/regtest-epr-1/NO2-EPR-keys-1.inp |
| QS/regtest-epr-2/NO2-EPR-1.inp | 20 | 1.0e-01 | 0.0e+00 | 1.0e+13 | -0.0023532400000000000 | -0.0023532399999999999 | 0 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | -0.00235324 | QS/regtest-epr-2/NO2-EPR-1.inp |
| QS/regtest-epr-2/NO2-EPR-2.inp | 20 | 2.0e-01 | 0.0e+00 | 2.0e+13 | -0.0013230200000000002 | -0.0013230200000000001 | 0 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | -0.00132302 | QS/regtest-epr-2/NO2-EPR-2.inp |
| QS/regtest-epr-2/NO2-EPR-3.inp | 20 | 4.0e-01 | 0.0e+00 | 4.0e+13 | -0.0012350000000000001 | -0.001235 | 0 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | -0.001235 | QS/regtest-epr-2/NO2-EPR-3.inp |
| QS/regtest-fftw/H2-big-1.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -28.149134408985869 | -28.149134409999998 | 0 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | -28.14913441 | QS/regtest-fftw/H2-big-1.inp | |
| QS/regtest-gapw-1/CH3SH_xastpfh_list.inp | 1 | 5.0e-07 | 0.0e+00 | 5.0e+07 | -430.51907934798288 | -430.51907929999999 | 0 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | -430.5190793 | QS/regtest-gapw-1/CH3SH_xastpfh_list.inp |
| QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp | 1 | 5.0e-07 | 0.0e+00 | 5.0e+07 | -430.51922534155161 | -430.51912529999998 | 0 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | -430.5191253 | QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp |
| QS/regtest-gapw-1/CO.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -110.24233125201312 | -110.2423313 | 0 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | -110.2423313 | QS/regtest-gapw-1/CO.inp |
| QS/regtest-gapw-1/CO_xastpfh.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -79.09997117400218 | -79.099971170000003 | 0 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | -79.09997117 | QS/regtest-gapw-1/CO_xastpfh.inp |
| QS/regtest-gapw-1/CO_xastpfh_gsot.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -79.09997113686542 | -79.099971139999994 | 0 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | -79.09997114 | QS/regtest-gapw-1/CO_xastpfh_gsot.inp |
| QS/regtest-gapw-1/CO_xastpflex.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -104.77564814878426 | -104.7756481 | 0 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | -104.7756481 | QS/regtest-gapw-1/CO_xastpflex.inp |
| QS/regtest-gapw-1/CO_xastpflex_c0.3.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -96.243337525982160 | -96.243337530000005 | 0 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | -96.24333753 | QS/regtest-gapw-1/CO_xastpflex_c0.3.inp |
| QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp | 1 | 1.0e-05 | 3.0e-06 | 3.3e+00 | -96.350590808933305 | -96.350351059999994 | 0 | -96.35034998 | -96.35034998 | -96.35047489 | -96.3503849 | -96.35021326 | -96.35021339 | -96.35064396 | -96.35024792 | -96.35061004 | -96.35044951 | -96.35024792 | -96.35048632 | -96.35022429 | -96.3502247 | -96.35059751 | -96.35056344 | -96.35045117 | -96.350354 | -96.35034167 | -96.35024894 | -96.35057905 | -96.35059014 | -96.35025204 | -96.3505418 | -96.35030154 | -96.35021407 | -96.35035106 | QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp |
| QS/regtest-gapw-1/CO_xastphh.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -100.25171072116430 | -100.2517107 | 0 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | -100.2517107 | QS/regtest-gapw-1/CO_xastphh.inp |
| QS/regtest-gapw-1/CO_xastphh_r.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -90.51322995242667 | -90.513229949999996 | 0 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | -90.51322995 | QS/regtest-gapw-1/CO_xastphh_r.inp |
| QS/regtest-gapw-1/c8_broy_gapw_all.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -303.71942702489218 | -303.719427 | 0 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | -303.719427 | QS/regtest-gapw-1/c8_broy_gapw_all.inp |
| QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp | 1 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -294.57321406651721 | -294.57321409999997 | 0 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | -294.5732141 | QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp |
| QS/regtest-gapw-1/c8_pmix_gapw_all.inp | 1 | 4.0e-04 | 0.0e+00 | 4.0e+10 | -302.63376760933824 | -302.63376740000001 | 0 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | -302.6337674 | QS/regtest-gapw-1/c8_pmix_gapw_all.inp |
| QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp | 1 | 1.0e-04 | 0.0e+00 | 1.0e+10 | -297.77088288250752 | -297.7708829 | 0 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | -297.7708829 | QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp |
| QS/regtest-gapw-2/C-levelshift.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -37.446946584782182 | -37.446946580000002 | 0 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | -37.44694658 | QS/regtest-gapw-2/C-levelshift.inp |
| QS/regtest-gapw-2/H2-pbe-restart-rerun.inp | 1 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -0.60698327541577 | -0.60698327539999997 | 0 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | QS/regtest-gapw-2/H2-pbe-restart-rerun.inp |
| QS/regtest-gapw-2/H2-pbe-restart-run.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -0.60698327541571 | -0.60698327539999997 | 0 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | -0.6069832754 | QS/regtest-gapw-2/H2-pbe-restart-run.inp |
| QS/regtest-gapw-2/Li-ROKS.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -7.3389104099416302 | -7.3389104100000004 | 0 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | -7.33891041 | QS/regtest-gapw-2/Li-ROKS.inp |
| QS/regtest-gapw-2/NO2-ROKS.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -203.77833570926944 | -203.77833570000001 | 0 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | -203.7783357 | QS/regtest-gapw-2/NO2-ROKS.inp |
| QS/regtest-gapw-3/CO.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -113.27555193628908 | -113.2755519 | 0 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | QS/regtest-gapw-3/CO.inp |
| QS/regtest-gapw-3/CO_xastpval.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -113.27555193676139 | -113.2755519 | 0 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | -113.2755519 | QS/regtest-gapw-3/CO_xastpval.inp |
| QS/regtest-gapw-3/CO_xastpxhh.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -103.60211898340968 | -103.602119 | 0 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | -103.602119 | QS/regtest-gapw-3/CO_xastpxhh.inp |
| QS/regtest-gapw-3/CO_xastpxhh_loclist.inp | 1 | 2.0e-08 | 7.9e-09 | 2.5e+00 | -89.944402143822472 | -89.944402139999994 | 0 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440285 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | -89.94440214 | QS/regtest-gapw-3/CO_xastpxhh_loclist.inp |
| QS/regtest-gapw-3/CO_xes_core0.5.inp | 1 | 3.0e-10 | 0.0e+00 | 3.0e+04 | -103.51266887220301 | -103.51266889999999 | 0 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | -103.5126689 | QS/regtest-gapw-3/CO_xes_core0.5.inp |
| QS/regtest-gapw-3/CO_xes_core1homo0.inp | 1 | 3.0e-10 | 0.0e+00 | 3.0e+04 | -112.77416154443722 | -112.77416150000001 | 0 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | -112.7741615 | QS/regtest-gapw-3/CO_xes_core1homo0.inp |
| QS/regtest-gapw-4/CO.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -111.98853660284664 | -111.9885366 | 0 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | -111.9885366 | QS/regtest-gapw-4/CO.inp | ||
| QS/regtest-gapw-4/CO_xastpxfh.inp | 1 | 4.0e-09 | 0.0e+00 | 4.0e+05 | -92.340788080870666 | -92.340788079999996 | 0 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | QS/regtest-gapw-4/CO_xastpxfh.inp | ||
| QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -92.84739365620344 | -92.847393659999994 | 0 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | -92.84739366 | QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp | ||
| QS/regtest-gapw-4/CO_xastpxfh_locall.inp | 1 | 8.0e-12 | 0.0e+00 | 8.0e+02 | -92.76703520816123 | -92.767035210000003 | 0 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | -92.76703521 | QS/regtest-gapw-4/CO_xastpxfh_locall.inp | ||
| QS/regtest-gapw-4/CO_xastpxfh_pdos.inp | 1 | 2.0e-09 | 0.0e+00 | 2.0e+05 | -92.340788080870666 | -92.340788079999996 | 0 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | -92.34078808 | QS/regtest-gapw-4/CO_xastpxfh_pdos.inp | ||
| QS/regtest-gapw-4/Fe.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -1169.32261586004188 | -1169.3226159999999 | 0 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | -1169.322616 | QS/regtest-gapw-4/Fe.inp | ||
| QS/regtest-gapw-4/H2O_Hnopaw_pp.inp | 1 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -14.67461500144429 | -14.674614999999999 | 0 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | -14.674615 | QS/regtest-gapw-4/H2O_Hnopaw_pp.inp | ||
| QS/regtest-gapw-4/H2O_Onopaw.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.10774257571033 | -17.10774258 | 0 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | QS/regtest-gapw-4/H2O_Onopaw.inp | ||
| QS/regtest-gapw-4/H2O_Onopaw_gop.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.10699808931047 | -17.106998090000001 | 0 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | -17.10699809 | QS/regtest-gapw-4/H2O_Onopaw_gop.inp | ||
| QS/regtest-gapw-4/H2O_allnopaw.inp | 1 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -16.14000416634191 | -16.140004170000001 | 0 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | -16.14000417 | QS/regtest-gapw-4/H2O_allnopaw.inp | ||
| QS/regtest-gapw-4/H2O_constant_extpot_GAPW.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.156932432160339 | -17.156932430000001 | 0 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | -17.15693243 | QS/regtest-gapw-4/H2O_constant_extpot_GAPW.inp | ||
| QS/regtest-gapw-4/H2O_gpw.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.10774257571033 | -17.10774258 | 0 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | QS/regtest-gapw-4/H2O_gpw.inp | ||
| QS/regtest-gapw-4/H2O_gpw_full_gapw.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.10774257571033 | -17.10774258 | 0 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | -17.10774258 | QS/regtest-gapw-4/H2O_gpw_full_gapw.inp | ||
| QS/regtest-gapw-4/H2O_uniform_efield_GAPW.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.15696477358598 | -17.156964769999998 | 0 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | -17.15696477 | QS/regtest-gapw-4/H2O_uniform_efield_GAPW.inp | ||
| QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -0.42427650604842998 | -0.424276506 | 0 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | -0.424276506 | QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp | ||
| QS/regtest-gapw-4/H_hf_gapw_nopaw.inp | 1 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -0.42419312869532999 | -0.42419312869999998 | 0 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | QS/regtest-gapw-4/H_hf_gapw_nopaw.inp | ||
| QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp | 1 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -0.42419312869532999 | -0.42419312869999998 | 0 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | -0.4241931287 | QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp | ||
| QS/regtest-gapw-4/Ne-BP.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -128.04346037104085 | -128.04346039999999 | 0 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | -128.0434604 | QS/regtest-gapw-4/Ne-BP.inp | ||
| QS/regtest-gapw-4/O2_xas_beta_spin.inp | 84 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -20.79715367779695 | -20.797153680000001 | 0 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | -20.79715368 | QS/regtest-gapw-4/O2_xas_beta_spin.inp | ||
| QS/regtest-gapw-ext/H2O-e1.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -17.16408671493325 | -17.164086709999999 | 0 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | -17.16408671 | QS/regtest-gapw-ext/H2O-e1.inp |
| QS/regtest-gapw-ext/H2O-e2.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -17.16377543876715 | -17.163775439999998 | 0 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | -17.16377544 | QS/regtest-gapw-ext/H2O-e2.inp |
| QS/regtest-gapw-ext/H2O-e3.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -17.16475812438971 | -17.164758119999998 | 0 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | -17.16475812 | QS/regtest-gapw-ext/H2O-e3.inp |
| QS/regtest-gapw-ext/H2S-e1.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -11.30826768946058 | -11.308267689999999 | 0 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | -11.30826769 | QS/regtest-gapw-ext/H2S-e1.inp |
| QS/regtest-gapw-ext/H2S-e2.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -11.30826685294312 | -11.308266850000001 | 0 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | -11.30826685 | QS/regtest-gapw-ext/H2S-e2.inp |
| QS/regtest-gapw-ext/H2S-e3.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -11.30821433565813 | -11.308214339999999 | 0 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | -11.30821434 | QS/regtest-gapw-ext/H2S-e3.inp |
| QS/regtest-gapw-ext/H2S-e4.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -11.30818159686934 | -11.308181599999999 | 0 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | -11.3081816 | QS/regtest-gapw-ext/H2S-e4.inp |
| QS/regtest-gapw/Be_GAPW.inp | 1 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -14.78558413889751 | -14.785584139999999 | 0 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | -14.78558414 | QS/regtest-gapw/Be_GAPW.inp | |||
| QS/regtest-gapw/H-gapw-all.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -0.49303180665610002 | -0.49303180670000002 | 0 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | -0.4930318067 | QS/regtest-gapw/H-gapw-all.inp | |||
| QS/regtest-gapw/H2O-gapw-all.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -75.88129901177527 | -75.881299010000006 | 0 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | -75.88129901 | QS/regtest-gapw/H2O-gapw-all.inp | |||
| QS/regtest-gapw/H2O-gapw-all_loc_list.inp | 23 | 4.0e-10 | 0.0e+00 | 4.0e+04 | 6.9876037457000004 | 6.9876037459999996 | 0 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | 6.987603746 | QS/regtest-gapw/H2O-gapw-all_loc_list.inp | |||
| QS/regtest-gapw/H2O-gapw-all_localize.inp | 23 | 4.0e-10 | 0.0e+00 | 4.0e+04 | 7.0288209649 | 7.0288209650000004 | 0 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | 7.028820965 | QS/regtest-gapw/H2O-gapw-all_localize.inp | |||
| QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp | 23 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 7.0288209644 | 7.0288209640000003 | 0 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | 7.028820964 | QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp | |||
| QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp | 23 | 2.0e-09 | 0.0e+00 | 2.0e+05 | 7.0317611684 | 7.0317611680000001 | 0 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | 7.031761168 | QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp | |||
| QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp | 23 | 2.0e-09 | 0.0e+00 | 2.0e+05 | 7.0317611595 | 7.0317611590000002 | 0 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | 7.031761159 | QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp | |||
| QS/regtest-gapw/H2O-gapw-all_noortho.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -75.88145710711736 | -75.881457109999999 | 0 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | -75.88145711 | QS/regtest-gapw/H2O-gapw-all_noortho.inp | |||
| QS/regtest-gapw/H2O-gapw-gth-pvh.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.16034506414043 | -17.160345060000001 | 0 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | QS/regtest-gapw/H2O-gapw-gth-pvh.inp | |||
| QS/regtest-gapw/H2O-gapw-gth.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.16034506414043 | -17.160345060000001 | 0 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | -17.16034506 | QS/regtest-gapw/H2O-gapw-gth.inp | |||
| QS/regtest-gapw/H2O-gapwxc-gth.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.16421780562204 | -17.16421781 | 0 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | -17.16421781 | QS/regtest-gapw/H2O-gapwxc-gth.inp | |||
| QS/regtest-gapw/H2S-gapw-gop-ot.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -11.25777225805304 | -11.257772259999999 | 0 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | -11.25777226 | QS/regtest-gapw/H2S-gapw-gop-ot.inp | |||
| QS/regtest-gapw/H2S-gapw-gop.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -11.25667348799467 | -11.256673490000001 | 0 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | -11.25667349 | QS/regtest-gapw/H2S-gapw-gop.inp | |||
| QS/regtest-gapw/H2S-gapw-ot.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11.03318649928833 | -11.033186499999999 | 0 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | -11.0331865 | QS/regtest-gapw/H2S-gapw-ot.inp | |||
| QS/regtest-gapw/H2S-gapw.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -11.26886317831731 | -11.26886318 | 0 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | -11.26886318 | QS/regtest-gapw/H2S-gapw.inp | |||
| QS/regtest-gapw/HF_all_voronoi.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -99.81892929878380 | -99.818929299999994 | 0 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | -99.8189293 | QS/regtest-gapw/HF_all_voronoi.inp | |||
| QS/regtest-gapw/HF_gapw_TPSS.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -100.38256127620652 | -100.38256130000001 | 0 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | -100.3825613 | QS/regtest-gapw/HF_gapw_TPSS.inp | |||
| QS/regtest-gapw/HF_gapw_all_LB.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -98.788147813994456 | -98.788147809999998 | 0 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | -98.78814781 | QS/regtest-gapw/HF_gapw_all_LB.inp | |||
| QS/regtest-gapw/HF_voronoi.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -24.76685070840898 | -24.76685071 | 0 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | -24.76685071 | QS/regtest-gapw/HF_voronoi.inp | |||
| QS/regtest-gapw/He2-all-md.inp | 1 | 7.0e-10 | 0.0e+00 | 7.0e+04 | -5.02915069972336 | -5.0291506999999998 | 0 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | -5.0291507 | QS/regtest-gapw/He2-all-md.inp | |||
| QS/regtest-gapw/He2-all.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -5.00398521082516 | -5.0039852109999998 | 0 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | -5.003985211 | QS/regtest-gapw/He2-all.inp | |||
| QS/regtest-gapw/Na_atom.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -154.80563563671905 | -154.80563559999999 | 0 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | -154.8056356 | QS/regtest-gapw/Na_atom.inp | |||
| QS/regtest-gapw/OF_gapw_all_lsd_LB.inp | 1 | 2.0e-10 | 5.7e-10 | 3.5e-01 | -174.10093735008826 | -174.1009373 | 12 | -174.1009373 | -174.1009373 | -174.1009373 | -174.1009374 | -174.1009374 | -174.1009374 | -174.1009374 | -174.1009374 | -174.1009374 | -174.1009374 | -174.1009374 | -174.1009374 | -174.1009374 | -174.1009373 | -174.1009374 | -174.1009373 | -174.1009373 | -174.1009373 | -174.1009373 | -174.1009373 | -174.1009373 | -174.1009374 | -174.1009373 | -174.1009373 | QS/regtest-gapw/OF_gapw_all_lsd_LB.inp | |||
| QS/regtest-gapw/h2o_dist.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -17.10541211310302 | -17.10541211 | 0 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | -17.10541211 | QS/regtest-gapw/h2o_dist.inp | |||
| QS/regtest-gapw_xc/Be_GAPW_XC.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.04219830494389 | -14.042198300000001 | 0 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | -14.0421983 | QS/regtest-gapw_xc/Be_GAPW_XC.inp | ||
| QS/regtest-gapw_xc/CO.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21.82227244820612 | -21.82227245 | 0 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | -21.82227245 | QS/regtest-gapw_xc/CO.inp | ||
| QS/regtest-gapw_xc/H2O-gapw-gth-pvh.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.16011166267486 | -17.160111659999998 | 0 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | QS/regtest-gapw_xc/H2O-gapw-gth-pvh.inp | ||
| QS/regtest-gapw_xc/H2O-gapw-xc.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.16011166267486 | -17.160111659999998 | 0 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | -17.16011166 | QS/regtest-gapw_xc/H2O-gapw-xc.inp | ||
| QS/regtest-gapw_xc/H2O-gapw_xc-gth.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.16004267682267 | -17.16004268 | 0 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | -17.16004268 | QS/regtest-gapw_xc/H2O-gapw_xc-gth.inp | ||
| QS/regtest-gapw_xc/H2O_Hnopaw_pp.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.68017866233088 | -14.680178659999999 | 0 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | -14.68017866 | QS/regtest-gapw_xc/H2O_Hnopaw_pp.inp | ||
| QS/regtest-gapw_xc/H2O_Onopaw.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.10649912839060 | -17.10649913 | 0 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | -17.10649913 | QS/regtest-gapw_xc/H2O_Onopaw.inp | ||
| QS/regtest-gapw_xc/H2O_Onopaw_gop.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.10812476573591 | -17.10812477 | 0 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | -17.10812477 | QS/regtest-gapw_xc/H2O_Onopaw_gop.inp | ||
| QS/regtest-gapw_xc/H2O_allnopaw.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.12295202726917 | -17.12295203 | 0 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | -17.12295203 | QS/regtest-gapw_xc/H2O_allnopaw.inp | ||
| QS/regtest-gapw_xc/H2O_constant_extpot_GAPW.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.16874448038139 | -17.168744480000001 | 0 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | -17.16874448 | QS/regtest-gapw_xc/H2O_constant_extpot_GAPW.inp | ||
| QS/regtest-gapw_xc/H2O_gpw.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.10712931509009 | -17.107129319999999 | 0 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | QS/regtest-gapw_xc/H2O_gpw.inp | ||
| QS/regtest-gapw_xc/H2O_gpw_full_gapw.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.10712931509009 | -17.107129319999999 | 0 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | -17.10712932 | QS/regtest-gapw_xc/H2O_gpw_full_gapw.inp | ||
| QS/regtest-gapw_xc/H2O_uniform_efield_GAPW.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.16886463280239 | -17.168864630000002 | 0 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | -17.16886463 | QS/regtest-gapw_xc/H2O_uniform_efield_GAPW.inp | ||
| QS/regtest-gapw_xc/H2S-gapw-gop-ot.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11.25781830919806 | -11.257818309999999 | 0 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | -11.25781831 | QS/regtest-gapw_xc/H2S-gapw-gop-ot.inp | ||
| QS/regtest-gapw_xc/H2S-gapw-gop.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11.25677948394968 | -11.256779480000001 | 0 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | -11.25677948 | QS/regtest-gapw_xc/H2S-gapw-gop.inp | ||
| QS/regtest-gapw_xc/H2S-gapw-ot.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11.03322842961842 | -11.033228429999999 | 0 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | -11.03322843 | QS/regtest-gapw_xc/H2S-gapw-ot.inp | ||
| QS/regtest-gapw_xc/H2S-gapw.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11.26889653806702 | -11.26889654 | 0 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | -11.26889654 | QS/regtest-gapw_xc/H2S-gapw.inp | ||
| QS/regtest-gapw_xc/HF_all_voronoi.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.54186566424670 | -24.541865659999999 | 0 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | -24.54186566 | QS/regtest-gapw_xc/HF_all_voronoi.inp | ||
| QS/regtest-gapw_xc/HF_gapw_TPSS.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.90253989256192 | -24.90253989 | 0 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | -24.90253989 | QS/regtest-gapw_xc/HF_gapw_TPSS.inp | ||
| QS/regtest-gapw_xc/HF_voronoi.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.76676883471983 | -24.76676883 | 0 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | -24.76676883 | QS/regtest-gapw_xc/HF_voronoi.inp | ||
| QS/regtest-gapw_xc/H_hf_gapw_forcepaw.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.42450556971821 | -0.42450556969999997 | 0 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | QS/regtest-gapw_xc/H_hf_gapw_forcepaw.inp | ||
| QS/regtest-gapw_xc/H_hf_gapw_nopaw.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.42450556971821 | -0.42450556969999997 | 0 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | QS/regtest-gapw_xc/H_hf_gapw_nopaw.inp | ||
| QS/regtest-gapw_xc/H_hf_gapw_nopaw_full.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.42450556971821 | -0.42450556969999997 | 0 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | -0.4245055697 | QS/regtest-gapw_xc/H_hf_gapw_nopaw_full.inp | ||
| QS/regtest-gapw_xc/He2-all-md.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.05329395966616 | -5.0532939600000004 | 0 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | -5.05329396 | QS/regtest-gapw_xc/He2-all-md.inp | ||
| QS/regtest-gapw_xc/He2-all.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.04694327579292 | -5.0469432760000004 | 0 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | -5.046943276 | QS/regtest-gapw_xc/He2-all.inp | ||
| QS/regtest-gapw_xc/Li-ROKS.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -6.95585820367831 | -6.9558582040000001 | 0 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | -6.955858204 | QS/regtest-gapw_xc/Li-ROKS.inp | ||
| QS/regtest-gapw_xc/NO2-ROKS.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -41.76059265519767 | -41.76059266 | 0 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | -41.76059266 | QS/regtest-gapw_xc/NO2-ROKS.inp | ||
| QS/regtest-gapw_xc/Na_atom.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -45.82990212711480 | -45.829902130000001 | 0 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | -45.82990213 | QS/regtest-gapw_xc/Na_atom.inp | ||
| QS/regtest-gapw_xc/c8_gapw_xc.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -44.14346557343610 | -44.143465569999996 | 0 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | -44.14346557 | QS/regtest-gapw_xc/c8_gapw_xc.inp | ||
| QS/regtest-gapw_xc/c8_pmix_gapw_xc.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -44.86126204151856 | -44.86126204 | 0 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | -44.86126204 | QS/regtest-gapw_xc/c8_pmix_gapw_xc.inp | ||
| QS/regtest-gapw_xc/h2o_dist.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.10545419707289 | -17.1054542 | 0 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | -17.1054542 | QS/regtest-gapw_xc/h2o_dist.inp | ||
| QS/regtest-gpw-1/Ar-10.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -63.29916456439326 | -63.299164560000001 | 0 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | QS/regtest-gpw-1/Ar-10.inp | |||
| QS/regtest-gpw-1/Ar-11.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -63.29916456439327 | -63.299164560000001 | 0 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | -63.29916456 | QS/regtest-gpw-1/Ar-11.inp | |||
| QS/regtest-gpw-1/Ar-12.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -20.98454527375586 | -20.984545270000002 | 0 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | -20.98454527 | QS/regtest-gpw-1/Ar-12.inp | |||
| QS/regtest-gpw-1/Ar-13.inp | 1 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -21.19887770475340 | -21.198877700000001 | 0 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | -21.1988777 | QS/regtest-gpw-1/Ar-13.inp | |||
| QS/regtest-gpw-1/Ar-2.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -21.04944231395055 | -21.04944231 | 0 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | QS/regtest-gpw-1/Ar-2.inp | |||
| QS/regtest-gpw-1/Ar-3.inp | 1 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -21.04610861679239 | -21.046108719999999 | 0 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | -21.04610872 | QS/regtest-gpw-1/Ar-3.inp | |||
| QS/regtest-gpw-1/Ar-4.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -21.02354170107187 | -21.023541699999999 | 0 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | -21.0235417 | QS/regtest-gpw-1/Ar-4.inp | |||
| QS/regtest-gpw-1/Ar-5.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -20.99356122928001 | -20.993561230000001 | 0 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | -20.99356123 | QS/regtest-gpw-1/Ar-5.inp | |||
| QS/regtest-gpw-1/Ar-6.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -63.10192148105194 | -63.101921480000001 | 0 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | QS/regtest-gpw-1/Ar-6.inp | |||
| QS/regtest-gpw-1/Ar-7.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -63.10192148105187 | -63.101921480000001 | 0 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | QS/regtest-gpw-1/Ar-7.inp | |||
| QS/regtest-gpw-1/Ar-8.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -63.10192148105187 | -63.101921480000001 | 0 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | -63.10192148 | QS/regtest-gpw-1/Ar-8.inp | |||
| QS/regtest-gpw-1/Ar-9.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -63.29915444324068 | -63.299154440000002 | 0 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | -63.29915444 | QS/regtest-gpw-1/Ar-9.inp | |||
| QS/regtest-gpw-1/Ar-fine-1.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -21.10344502369165 | -21.103445019999999 | 0 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | -21.10344502 | QS/regtest-gpw-1/Ar-fine-1.inp | |||
| QS/regtest-gpw-1/Ar.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -21.04944231395054 | -21.04944231 | 0 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | QS/regtest-gpw-1/Ar.inp | |||
| QS/regtest-gpw-1/H2.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -1.06345574964568 | -1.0634557499999999 | 0 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | -1.06345575 | QS/regtest-gpw-1/H2.inp | |||
| QS/regtest-gpw-1/H2O-fixed.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.15247383327702 | -17.152473830000002 | 0 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | -17.15247383 | QS/regtest-gpw-1/H2O-fixed.inp | |||
| QS/regtest-gpw-1/H2O-geoopt.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -17.15265559026891 | -17.152655589999998 | 0 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | -17.15265559 | QS/regtest-gpw-1/H2O-geoopt.inp | |||
| QS/regtest-gpw-1/H2O-noheader.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.64549062000253 | -17.64549062 | 0 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | QS/regtest-gpw-1/H2O-noheader.inp | |||
| QS/regtest-gpw-1/H2O-none.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.64549062000253 | -17.64549062 | 0 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | -17.64549062 | QS/regtest-gpw-1/H2O-none.inp | |||
| QS/regtest-gpw-1/H2O-tddfpt-saop.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.10443966523756 | -17.104439670000001 | 0 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | -17.10443967 | QS/regtest-gpw-1/H2O-tddfpt-saop.inp | |||
| QS/regtest-gpw-1/He_PBE.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -1.14398524502663 | -1.1439852450000001 | 0 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | -1.143985245 | QS/regtest-gpw-1/He_PBE.inp | |||
| QS/regtest-gpw-1/K2.inp | 1 | 8.0e-12 | 0.0e+00 | 8.0e+02 | -0.37652979317666 | -0.37652979320000002 | 0 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | -0.3765297932 | QS/regtest-gpw-1/K2.inp | |||
| QS/regtest-gpw-1/Li2-0-SCF-PBE.inp | 53 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -3.49794779473645 | -3.497947795 | 0 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | -3.497947795 | QS/regtest-gpw-1/Li2-0-SCF-PBE.inp | |||
| QS/regtest-gpw-1/Li2-1-nSCF-EV.inp | 53 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -3.56444711606754 | -3.5644471160000002 | 0 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | -3.564447116 | QS/regtest-gpw-1/Li2-1-nSCF-EV.inp | |||
| QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp | 53 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -3.88884912686047 | -3.8888491269999999 | 0 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | -3.888849127 | QS/regtest-gpw-1/Li2-2-nSCF-EV93.inp | |||
| QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp | 52 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.054496680776 | 0.054496680780000001 | 0 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | 0.05449668078 | QS/regtest-gpw-1/Li2-3-nSCF-EV93.inp | |||
| QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp | 48 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.128993904859 | -0.12899390490000001 | 0 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | -0.1289939049 | QS/regtest-gpw-1/Li2-4-nSCF-EV93.inp | |||
| QS/regtest-gpw-1/NO2_lsd.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -41.80953286582599 | -41.809532869999998 | 0 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | -41.80953287 | QS/regtest-gpw-1/NO2_lsd.inp | |||
| QS/regtest-gpw-1/Ne_debug.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -34.33457110264323 | -34.334571099999998 | 0 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | -34.3345711 | QS/regtest-gpw-1/Ne_debug.inp | |||
| QS/regtest-gpw-1/core_pp_1.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -17.06757316686475 | -17.067573169999999 | 0 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | -17.06757317 | QS/regtest-gpw-1/core_pp_1.inp | |||
| QS/regtest-gpw-1/core_pp_2.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -16.52445511182576 | -16.524455110000002 | 0 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | -16.52445511 | QS/regtest-gpw-1/core_pp_2.inp | |||
| QS/regtest-gpw-1/h2.t1.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -1.13667556232085 | -1.136675562 | 0 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | QS/regtest-gpw-1/h2.t1.inp | |||
| QS/regtest-gpw-1/h2.t2.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -1.13667556232085 | -1.136675562 | 0 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | -1.136675562 | QS/regtest-gpw-1/h2.t2.inp | |||
| QS/regtest-gpw-1/h2o_dip_berry.inp | 17 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2.9164630 | 2.9164629999999998 | 0 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | 2.916463 | QS/regtest-gpw-1/h2o_dip_berry.inp | |||
| QS/regtest-gpw-1/h2o_dip_iso.inp | 17 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2.8853975 | 2.8853974999999998 | 0 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | 2.8853975 | QS/regtest-gpw-1/h2o_dip_iso.inp | |||
| QS/regtest-gpw-1/h2q.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -0.76162210587786 | -0.76162210590000001 | 0 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | -0.7616221059 | QS/regtest-gpw-1/h2q.inp | |||
| QS/regtest-gpw-1/h4.t1.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -2.09271001057907 | -2.0927100109999999 | 0 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | QS/regtest-gpw-1/h4.t1.inp | |||
| QS/regtest-gpw-1/h4.t2.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -1.16908577343929 | -1.1690857729999999 | 0 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | -1.169085773 | QS/regtest-gpw-1/h4.t2.inp | |||
| QS/regtest-gpw-1/h4.t3.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -2.02728809228922 | -2.027288092 | 0 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | -2.027288092 | QS/regtest-gpw-1/h4.t3.inp | |||
| QS/regtest-gpw-1/h4.t4.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | 2.20545334174384 | 2.2054533420000002 | 0 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | 2.205453342 | QS/regtest-gpw-1/h4.t4.inp | |||
| QS/regtest-gpw-1/h4.t5.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -2.09271001057907 | -2.0927100109999999 | 0 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | -2.092710011 | QS/regtest-gpw-1/h4.t5.inp | |||
| QS/regtest-gpw-1/hf.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -19.51410572400417 | -19.51410572 | 0 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | -19.51410572 | QS/regtest-gpw-1/hf.inp | |||
| QS/regtest-gpw-1/moldip_voronoi.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -41.88176215391840 | -41.88176215 | 0 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | -41.88176215 | QS/regtest-gpw-1/moldip_voronoi.inp | |||
| QS/regtest-gpw-1/pyridine.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -57.88808976772817 | -57.888089770000001 | 0 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | -57.88808977 | QS/regtest-gpw-1/pyridine.inp | |||
| QS/regtest-gpw-1/vdW_PP_GRIMME.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00291071418172 | -0.0029107141820000001 | 0 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | -0.002910714182 | QS/regtest-gpw-1/vdW_PP_GRIMME.inp | |||
| QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.00136518419307 | -0.0013651841930000001 | 0 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | -0.001365184193 | QS/regtest-gpw-1/vdW_PP_GRIMME_p1.inp | |||
| QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp | 33 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.03685997321302 | -0.036859973210000001 | 0 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | -0.03685997321 | QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp | |||
| QS/regtest-gpw-2-1/Ar-12.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -21.042519995759061 | -21.04252 | 0 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | -21.04252 | QS/regtest-gpw-2-1/Ar-12.inp |
| QS/regtest-gpw-2-1/Ar-13.inp | 1 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -21.12624107439710 | -21.126241069999999 | 0 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | -21.12624107 | QS/regtest-gpw-2-1/Ar-13.inp |
| QS/regtest-gpw-2-1/H2-vib.inp | 8 | 9.0e-06 | 4.5e-06 | 2.0e+00 | 3855.5249239999998 | 3855.5413520000002 | 0 | 3855.541352 | 3855.541352 | 3855.541352 | 3855.541352 | 3855.541352 | 3855.524137 | 3855.524137 | 3855.524137 | 3855.524137 | 3855.524137 | 3855.524137 | 3855.524137 | 3855.524137 | 3855.541352 | 3855.541352 | 3855.524137 | 3855.541352 | 3855.541352 | 3855.541352 | 3855.541352 | 3855.541352 | 3855.541352 | 3855.541352 | 3855.541352 | 3855.541352 | 3855.541352 | 3855.541352 | QS/regtest-gpw-2-1/H2-vib.inp |
| QS/regtest-gpw-2-1/H2-vib_tc.inp | 62 | 2.0e-05 | 1.8e-05 | 1.1e+00 | -5.75148845 | -5.7513854799999997 | 0 | -5.75138548 | -5.75138548 | -5.75138548 | -5.75138548 | -5.75138548 | -5.75148845 | -5.75148845 | -5.75148845 | -5.75148845 | -5.75148845 | -5.75148845 | -5.75148845 | -5.75148845 | -5.75138548 | -5.75138548 | -5.75148845 | -5.75138548 | -5.75138548 | -5.75138548 | -5.75138548 | -5.75138548 | -5.75138548 | -5.75138548 | -5.75138548 | -5.75138548 | -5.75138548 | -5.75138548 | QS/regtest-gpw-2-1/H2-vib_tc.inp |
| QS/regtest-gpw-2-1/H2O-2.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.14619644944913 | -17.146196450000001 | 0 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | QS/regtest-gpw-2-1/H2O-2.inp |
| QS/regtest-gpw-2-1/H2O-3.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.14553123442895 | -17.14553123 | 0 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | -17.14553123 | QS/regtest-gpw-2-1/H2O-3.inp |
| QS/regtest-gpw-2-1/H2O-4.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.14677584577026 | -17.146775850000001 | 0 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | -17.14677585 | QS/regtest-gpw-2-1/H2O-4.inp |
| QS/regtest-gpw-2-1/N2_raman.inp | 8 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 2662.743559 | 2662.743559 | 0 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | 2662.743559 | QS/regtest-gpw-2-1/N2_raman.inp |
| QS/regtest-gpw-2-1/ZrO.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -62.20561057734427 | -62.205610579999998 | 0 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | -62.20561058 | QS/regtest-gpw-2-1/ZrO.inp |
| QS/regtest-gpw-2-2/H2O-meta.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.16168353866058 | -17.161683539999999 | 0 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | QS/regtest-gpw-2-2/H2O-meta.inp |
| QS/regtest-gpw-2-2/H2O-meta_coord.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.171568202245E+02 | -17.15682022 | 0 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | -17.15682022 | QS/regtest-gpw-2-2/H2O-meta_coord.inp |
| QS/regtest-gpw-2-2/H2O-meta_coord_1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.171612333222E+02 | -17.161233320000001 | 0 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | -17.16123332 | QS/regtest-gpw-2-2/H2O-meta_coord_1.inp |
| QS/regtest-gpw-2-2/H2O-meta_coord_2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.171568200698E+02 | -17.156820069999998 | 0 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | -17.15682007 | QS/regtest-gpw-2-2/H2O-meta_coord_2.inp |
| QS/regtest-gpw-2-2/H2O-meta_kinds.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.16166674842984 | -17.161666749999998 | 0 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | -17.16166675 | QS/regtest-gpw-2-2/H2O-meta_kinds.inp |
| QS/regtest-gpw-2-2/H2O-meta_res0.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.16173774136890 | -17.16173774 | 0 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | -17.16173774 | QS/regtest-gpw-2-2/H2O-meta_res0.inp |
| QS/regtest-gpw-2-2/H2O-meta_res1.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.16200759021129 | -17.162007590000002 | 0 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | -17.16200759 | QS/regtest-gpw-2-2/H2O-meta_res1.inp |
| QS/regtest-gpw-2-2/H2O-meta_res2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -17.16019189141385 | -17.16019189 | 0 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | -17.16019189 | QS/regtest-gpw-2-2/H2O-meta_res2.inp |
| QS/regtest-gpw-2-2/H2O-meta_res3.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.16211383662706 | -17.16211384 | 0 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | -17.16211384 | QS/regtest-gpw-2-2/H2O-meta_res3.inp |
| QS/regtest-gpw-2-2/H2O-tpss.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -34.47564039700952 | -34.475640400000003 | 0 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | QS/regtest-gpw-2-2/H2O-tpss.inp |
| QS/regtest-gpw-2-2/H2O-tpss_new.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -34.47564039700952 | -34.475640400000003 | 0 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | -34.4756404 | QS/regtest-gpw-2-2/H2O-tpss_new.inp |
| QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -397.79481882168199 | -397.79481879999997 | 0 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | -397.7948188 | QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp |
| QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp | 1 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -397.77606915975093 | -397.77606919999999 | 0 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | -397.7760692 | QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp |
| QS/regtest-gpw-2-3/Au13ico_mtd.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -433.32355790139007 | -433.32355790000003 | 0 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | -433.3235579 | QS/regtest-gpw-2-3/Au13ico_mtd.inp |
| QS/regtest-gpw-2-3/H2O_meta_langevin.inp | 1 | 2.0e-07 | 4.7e-09 | 4.3e+01 | -17.16840571384963 | -17.168405709999998 | 0 | -17.16840571 | -17.16840571 | -17.1684057 | -17.16840572 | -17.16840569 | -17.16840571 | -17.16840579 | -17.16840575 | -17.16840572 | -17.16840574 | -17.16840576 | -17.16840571 | -17.1684057 | -17.16840568 | -17.16840572 | -17.16840568 | -17.16840566 | -17.1684057 | -17.16840571 | -17.16840569 | -17.16840571 | -17.16840577 | -17.1684057 | -17.16840575 | -17.1684057 | -17.16840573 | -17.16840571 | QS/regtest-gpw-2-3/H2O_meta_langevin.inp |
| QS/regtest-gpw-2-3/H2O_meta_pop.inp | 1 | 5.0e-08 | 2.3e-09 | 2.1e+01 | -17.155197480118499 | -17.155197480000002 | 0 | -17.1551975 | -17.1551975 | -17.15519751 | -17.15519747 | -17.15519746 | -17.15519749 | -17.15519749 | -17.15519749 | -17.1551975 | -17.15519748 | -17.15519749 | -17.15519749 | -17.15519746 | -17.15519749 | -17.15519748 | -17.15519746 | -17.15519744 | -17.15519748 | -17.15519746 | -17.15519748 | -17.15519747 | -17.15519748 | -17.15519745 | -17.1551975 | -17.15519748 | -17.15519751 | -17.15519747 | QS/regtest-gpw-2-3/H2O_meta_pop.inp |
| QS/regtest-gpw-2-3/hcn_md.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -16.50121471895406 | -16.50121472 | 0 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | -16.50121472 | QS/regtest-gpw-2-3/hcn_md.inp |
| QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.64019903493714 | -16.640199030000002 | 0 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp |
| QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.64019903493714 | -16.640199030000002 | 0 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | -16.64019903 | QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp |
| QS/regtest-gpw-2-3/hcn_meta_coord.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -16.65113632013810 | -16.651136319999999 | 0 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | -16.65113632 | QS/regtest-gpw-2-3/hcn_meta_coord.inp |
| QS/regtest-gpw-2-3/hcn_ts.inp | 7 | 1.0e-09 | 1.7e-10 | 5.8e+00 | -0.5846764182 | -0.58467641829999994 | 0 | -0.5846764182 | -0.5846764182 | -0.5846764182 | -0.5846764183 | -0.5846764183 | -0.5846764182 | -0.5846764183 | -0.5846764183 | -0.5846764183 | -0.5846764182 | -0.5846764182 | -0.5846764183 | -0.5846764183 | -0.5846764182 | -0.5846764183 | -0.5846764183 | -0.5846764182 | -0.5846764182 | -0.5846764183 | -0.5846764183 | -0.5846764183 | -0.5846764183 | -0.5846764183 | -0.5846764182 | -0.5846764183 | -0.5846764182 | -0.5846764182 | QS/regtest-gpw-2-3/hcn_ts.inp |
| QS/regtest-gpw-2-3/hcn_ts_fix_e.inp | 7 | 2.0e-06 | 3.5e-07 | 5.8e+00 | -0.0641024915 | -0.064102405000000001 | 0 | -0.0641024049 | -0.0641024049 | -0.0641024072 | -0.0641024096 | -0.0641024065 | -0.0641024029 | -0.0641024021 | -0.0641024079 | -0.0641024084 | -0.064102407 | -0.0641024015 | -0.0641023986 | -0.0641024013 | -0.0641024005 | -0.0641024069 | -0.0641023828 | -0.064102408 | -0.064102405 | -0.0641024064 | -0.0641024052 | -0.0641024019 | -0.0641024047 | -0.0641024078 | -0.0641024113 | -0.0641024057 | -0.0641023945 | -0.0641024032 | QS/regtest-gpw-2-3/hcn_ts_fix_e.inp |
| QS/regtest-gpw-2-3/hcn_ts_fix_x.inp | 63 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.2200000000 | 1.22 | 0 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | 1.22 | QS/regtest-gpw-2-3/hcn_ts_fix_x.inp |
| QS/regtest-gpw-2-3/hcn_ts_fix_y.inp | 64 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.0003000000 | -0.00029999999999999997 | 0 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | -0.0003 | QS/regtest-gpw-2-3/hcn_ts_fix_y.inp |
| QS/regtest-gpw-2-3/hcn_ts_kdimer.inp | 7 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -0.0006648450 | -0.00066484499999999995 | 0 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | -0.000664845 | QS/regtest-gpw-2-3/hcn_ts_kdimer.inp |
| QS/regtest-gpw-2-3/hcn_ts_r.inp | 7 | 1.0e-07 | 6.8e-08 | 1.5e+00 | 0.084182408 | 0.084182408299999997 | 0 | 0.0841824076 | 0.0841824084 | 0.0841824084 | 0.0841824083 | 0.0841824083 | 0.0841824075 | 0.0841824083 | 0.0841824071 | 0.0841824082 | 0.0841824084 | 0.0841824076 | 0.0841824084 | 0.0841824083 | 0.0841824084 | 0.0841824083 | 0.0841824026 | 0.0841824083 | 0.0841824076 | 0.0841824084 | 0.0841824075 | 0.0841824026 | 0.0841824074 | 0.0841824083 | 0.0841824076 | 0.0841824035 | 0.0841824083 | 0.0841824083 | QS/regtest-gpw-2-3/hcn_ts_r.inp |
| QS/regtest-gpw-3/2H2O_bsse.inp | 5 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.000221 | -0.00022100000000000001 | 0 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | QS/regtest-gpw-3/2H2O_bsse.inp |
| QS/regtest-gpw-3/2H2O_bsse_r.inp | 5 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.000221 | -0.00022100000000000001 | 0 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | -0.000221 | QS/regtest-gpw-3/2H2O_bsse_r.inp |
| QS/regtest-gpw-3/3H2O_bsse.inp | 5 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.271011 | -1.2710109999999999 | 0 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | QS/regtest-gpw-3/3H2O_bsse.inp |
| QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp | 5 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.271011 | -1.2710109999999999 | 0 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | -1.271011 | QS/regtest-gpw-3/3H2O_bsse_multi_LIST.inp |
| QS/regtest-gpw-3/CN-lowdin.inp | 41 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.000000 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | QS/regtest-gpw-3/CN-lowdin.inp |
| QS/regtest-gpw-3/CN.inp | 4 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.751382 | 0.75138199999999999 | 0 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | 0.751382 | QS/regtest-gpw-3/CN.inp |
| QS/regtest-gpw-3/CeO2.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -64.41562845141048 | -64.41562845 | 0 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | -64.41562845 | QS/regtest-gpw-3/CeO2.inp |
| QS/regtest-gpw-3/H+-bloechl.inp | 1 | 6.0e-11 | 0.0e+00 | 6.0e+03 | 0.018423285333850001 | 0.018423285330000001 | 0 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | 0.01842328533 | QS/regtest-gpw-3/H+-bloechl.inp |
| QS/regtest-gpw-3/H+.TI.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.018426233707780001 | 0.01842623371 | 0 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | QS/regtest-gpw-3/H+.TI.inp |
| QS/regtest-gpw-3/H+.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | 0.018426233707780001 | 0.01842623371 | 0 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | 0.01842623371 | QS/regtest-gpw-3/H+.inp |
| QS/regtest-gpw-3/H+solv1.inp | 1 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -0.10460403923644 | -0.1046040392 | 0 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | -0.1046040392 | QS/regtest-gpw-3/H+solv1.inp |
| QS/regtest-gpw-3/H-ROKS.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -0.47437344093798 | -0.4743734409 | 0 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | -0.4743734409 | QS/regtest-gpw-3/H-ROKS.inp |
| QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.15478069242800 | -17.154780689999999 | 0 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | -17.15478069 | QS/regtest-gpw-3/H2O-UKS-GPW-relax_multip.inp |
| QS/regtest-gpw-3/H2O-ata.inp | 1 | 2.0e-08 | 5.8e-09 | 3.4e+00 | -17.14619639410385 | -17.14619635 | 0 | -17.14619633 | -17.14619633 | -17.14619636 | -17.14619626 | -17.1461963 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619645 | -17.14619628 | -17.14619635 | -17.14619645 | -17.14619627 | -17.14619627 | -17.14619634 | -17.14619628 | -17.14619638 | -17.14619638 | -17.14619633 | -17.14619632 | -17.14619628 | -17.14619638 | -17.14619632 | QS/regtest-gpw-3/H2O-ata.inp |
| QS/regtest-gpw-3/H2O-bloechl-Spl.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -17.15578542650509 | -17.155785430000002 | 0 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | -17.15578543 | QS/regtest-gpw-3/H2O-bloechl-Spl.inp |
| QS/regtest-gpw-3/H2O-bloechl-restraint.inp | 1 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -17.14839328266115 | -17.148393280000001 | 0 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | -17.14839328 | QS/regtest-gpw-3/H2O-bloechl-restraint.inp |
| QS/regtest-gpw-3/H2O-bloechl.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.15579833528768 | -17.15579834 | 0 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | -17.15579834 | QS/regtest-gpw-3/H2O-bloechl.inp |
| QS/regtest-gpw-3/H2O-langevin-1.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14549194468292 | -17.145491939999999 | 0 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | -17.14549194 | QS/regtest-gpw-3/H2O-langevin-1.inp |
| QS/regtest-gpw-3/H2O-langevin-2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -17.14566019286764 | -17.145660190000001 | 0 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | -17.14566019 | QS/regtest-gpw-3/H2O-langevin-2.inp |
| QS/regtest-gpw-3/H2O-ref-1.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14023455320299 | -17.140234549999999 | 0 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | -17.14023455 | QS/regtest-gpw-3/H2O-ref-1.inp |
| QS/regtest-gpw-3/H2O-ref-2.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.14023455845739 | -17.14023456 | 0 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | -17.14023456 | QS/regtest-gpw-3/H2O-ref-2.inp |
| QS/regtest-gpw-3/H2O-solv.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -14.76967241543246 | -14.769672419999999 | 0 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | QS/regtest-gpw-3/H2O-solv.inp |
| QS/regtest-gpw-3/H2O-solv2.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -14.76967241543246 | -14.769672419999999 | 0 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | -14.76967242 | QS/regtest-gpw-3/H2O-solv2.inp |
| QS/regtest-gpw-3/H2O-xc_none.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -13.34544293762806 | -13.34544294 | 0 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | -13.34544294 | QS/regtest-gpw-3/H2O-xc_none.inp |
| QS/regtest-gpw-3/He2H-.inp | 1 | 3.0e-08 | 5.8e-09 | 5.2e+00 | -0.64219584186817003 | -0.64219584190000001 | 0 | -0.6421958419 | -0.6421958419 | -0.6421958451 | -0.6421958419 | -0.6421958451 | -0.6421958419 | -0.6421958419 | -0.6421958419 | -0.6421958419 | -0.6421958419 | -0.6421958419 | -0.6421958419 | -0.6421958419 | -0.6421958419 | -0.6421958419 | -0.6421958382 | -0.6421958451 | -0.6421958451 | -0.6421958451 | -0.6421958451 | -0.6421958419 | -0.6421958419 | -0.6421958451 | -0.6421958419 | -0.6421958451 | -0.6421958419 | -0.6421958451 | QS/regtest-gpw-3/He2H-.inp |
| QS/regtest-gpw-3/He2H-bloechl-md.inp | 1 | 2.0e-05 | 9.5e-06 | 2.1e+00 | -0.53855807719486004 | -0.53855807720000004 | 0 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385529343 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | -0.5385580772 | QS/regtest-gpw-3/He2H-bloechl-md.inp |
| QS/regtest-gpw-3/He2H-bloechl.inp | 1 | 9.0e-12 | 0.0e+00 | 9.0e+02 | -0.33998448719952001 | -0.33998448720000002 | 0 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | -0.3399844872 | QS/regtest-gpw-3/He2H-bloechl.inp |
| QS/regtest-gpw-3/N-ROKS.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -9.72861898224368 | -9.7286189820000004 | 0 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | -9.728618982 | QS/regtest-gpw-3/N-ROKS.inp |
| QS/regtest-gpw-3/NO2-lowdin.inp | 41 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.000000 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | QS/regtest-gpw-3/NO2-lowdin.inp |
| QS/regtest-gpw-3/NO2-mulliken.inp | 41 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.000000 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | QS/regtest-gpw-3/NO2-mulliken.inp |
| QS/regtest-gpw-3/O2-ROKS.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -31.86289250218324 | -31.862892500000001 | 0 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | -31.8628925 | QS/regtest-gpw-3/O2-ROKS.inp |
| QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -31.86509210053504 | -31.865092099999998 | 0 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | QS/regtest-gpw-3/O2-UKS-GPW-relax_multip.inp |
| QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -31.86509209577858 | -31.865092099999998 | 0 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | -31.8650921 | QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp |
| QS/regtest-gpw-3/OH-H2O-bsse.inp | 5 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.112213 | -0.11221299999999999 | 0 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | -0.112213 | QS/regtest-gpw-3/OH-H2O-bsse.inp |
| QS/regtest-gpw-3/dynamics-2.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.19699427513456 | -17.196994279999998 | 0 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | -17.19699428 | QS/regtest-gpw-3/dynamics-2.inp |
| QS/regtest-gpw-3/dynamics.inp | 1 | 8.0e-09 | 3.9e-09 | 2.1e+00 | -15.53408184176079 | -15.534081840000001 | 0 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408178 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | -15.53408184 | QS/regtest-gpw-3/dynamics.inp |
| QS/regtest-gpw-3/ghost_overlap.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -17.10554013359490 | -17.105540130000001 | 0 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | -17.10554013 | QS/regtest-gpw-3/ghost_overlap.inp |
| QS/regtest-gpw-3/ghost_overlap_vdw.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -17.10561530430219 | -17.1056153 | 0 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | -17.1056153 | QS/regtest-gpw-3/ghost_overlap_vdw.inp |
| QS/regtest-gpw-3/rsgrid-dist-1.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -1.71460241038275 | -1.7146024099999999 | 0 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | -1.71460241 | QS/regtest-gpw-3/rsgrid-dist-1.inp |
| QS/regtest-gpw-3/rsgrid-dist-2.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.15330028606829 | -17.153300290000001 | 0 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | -17.15330029 | QS/regtest-gpw-3/rsgrid-dist-2.inp |
| QS/regtest-gpw-3/rsgrid-dist-3.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -16.47649111001175 | -16.476491110000001 | 0 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | -16.47649111 | QS/regtest-gpw-3/rsgrid-dist-3.inp |
| QS/regtest-gpw-4/2H2O_meta_welltemp.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -34.16302155139748 | -34.163021550000003 | 0 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | -34.16302155 | QS/regtest-gpw-4/2H2O_meta_welltemp.inp |
| QS/regtest-gpw-4/C2H4-meta.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -14.34735860769572 | -14.347358610000001 | 0 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | -14.34735861 | QS/regtest-gpw-4/C2H4-meta.inp |
| QS/regtest-gpw-4/Cu.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -64.51883502594850 | -64.518835030000005 | 0 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | -64.51883503 | QS/regtest-gpw-4/Cu.inp |
| QS/regtest-gpw-4/H-extpot.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.367583149161544 | 0.36758314920000001 | 0 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | 0.3675831492 | QS/regtest-gpw-4/H-extpot.inp |
| QS/regtest-gpw-4/H.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -0.40345508311902 | -0.4034550831 | 0 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | -0.4034550831 | QS/regtest-gpw-4/H.inp |
| QS/regtest-gpw-4/H2-geo-1.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -0.58531808517407002 | -0.58531808519999995 | 0 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | -0.5853180852 | QS/regtest-gpw-4/H2-geo-1.inp |
| QS/regtest-gpw-4/H2-geo-2.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -1.12365243716354 | -1.1236524370000001 | 0 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | -1.123652437 | QS/regtest-gpw-4/H2-geo-2.inp |
| QS/regtest-gpw-4/H2-geo-3.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -1.12364549811055 | -1.1236454979999999 | 0 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | -1.123645498 | QS/regtest-gpw-4/H2-geo-3.inp |
| QS/regtest-gpw-4/H2-geo-4.inp | 1 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -1.09108573600833 | -1.0910857359999999 | 0 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | -1.091085736 | QS/regtest-gpw-4/H2-geo-4.inp |
| QS/regtest-gpw-4/H2-geo-5.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -1.15154865139492 | -1.1515486509999999 | 0 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | -1.151548651 | QS/regtest-gpw-4/H2-geo-5.inp |
| QS/regtest-gpw-4/H2O-5.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14546535886802 | -17.145465359999999 | 0 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | -17.14546536 | QS/regtest-gpw-4/H2O-5.inp |
| QS/regtest-gpw-4/H2O-6.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14603641519601 | -17.146036420000001 | 0 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | QS/regtest-gpw-4/H2O-6.inp |
| QS/regtest-gpw-4/H2O-7.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.14737299451047 | -17.147372990000001 | 0 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | -17.14737299 | QS/regtest-gpw-4/H2O-7.inp |
| QS/regtest-gpw-4/H2O-8.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -16.99998002342145 | -16.999980019999999 | 0 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | -16.99998002 | QS/regtest-gpw-4/H2O-8.inp |
| QS/regtest-gpw-4/H2O-9.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -17.16151288984377 | -17.161512890000001 | 0 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | -17.16151289 | QS/regtest-gpw-4/H2O-9.inp |
| QS/regtest-gpw-4/H2O-analytic_vee.inp | 11 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -17.165089831918642 | -17.165089829999999 | 0 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | -17.16508983 | QS/regtest-gpw-4/H2O-analytic_vee.inp |
| QS/regtest-gpw-4/H2O-debug-1.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -8.12084591824419 | -8.1208459180000006 | 0 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | -8.120845918 | QS/regtest-gpw-4/H2O-debug-1.inp |
| QS/regtest-gpw-4/H2O-debug-2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -16.00183627257292 | -16.001836269999998 | 0 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | -16.00183627 | QS/regtest-gpw-4/H2O-debug-2.inp |
| QS/regtest-gpw-4/H2O-debug-3.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -15.74262975093193 | -15.742629750000001 | 0 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | QS/regtest-gpw-4/H2O-debug-3.inp |
| QS/regtest-gpw-4/H2O-debug-4.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -15.74262975093193 | -15.742629750000001 | 0 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | -15.74262975 | QS/regtest-gpw-4/H2O-debug-4.inp |
| QS/regtest-gpw-4/H2O-debug-5.inp | 86 | 4.0e-10 | 0.0e+00 | 4.0e+04 | -0.535129866059 | -0.53512986610000002 | 0 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | -0.5351298661 | QS/regtest-gpw-4/H2O-debug-5.inp |
| QS/regtest-gpw-4/H2O-debug-6.inp | 86 | 4.0e-10 | 0.0e+00 | 4.0e+04 | -0.535125994114 | -0.53512599409999995 | 0 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | -0.5351259941 | QS/regtest-gpw-4/H2O-debug-6.inp |
| QS/regtest-gpw-4/H2O-debug-7.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -34.01122049558151 | -34.0112205 | 0 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | -34.0112205 | QS/regtest-gpw-4/H2O-debug-7.inp |
| QS/regtest-gpw-4/H2O-debug-8.inp | 86 | 4.0e-10 | 0.0e+00 | 4.0e+04 | -0.482971230807 | -0.48297123079999998 | 0 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | -0.4829712308 | QS/regtest-gpw-4/H2O-debug-8.inp |
| QS/regtest-gpw-4/H2O-extpot.inp | 11 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -17.140002715561561 | -17.140002719999998 | 0 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | -17.14000272 | QS/regtest-gpw-4/H2O-extpot.inp |
| QS/regtest-gpw-4/H2O-gapw.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.138804316237351 | -17.138804319999998 | 0 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | -17.13880432 | QS/regtest-gpw-4/H2O-gapw.inp |
| QS/regtest-gpw-4/H2O-meta_g.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.16168353866058 | -17.161683539999999 | 0 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | -17.16168354 | QS/regtest-gpw-4/H2O-meta_g.inp |
| QS/regtest-gpw-4/H2O-meta_hydro.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -77.65379785769734 | -77.653797859999997 | 0 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | -77.65379786 | QS/regtest-gpw-4/H2O-meta_hydro.inp |
| QS/regtest-gpw-4/H2O-read_cube.inp | 11 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -17.165069594404645 | -17.165069590000002 | 0 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | -17.16506959 | QS/regtest-gpw-4/H2O-read_cube.inp |
| QS/regtest-gpw-4/H2O_wavelet_XZ.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -16.58705134722980 | -16.587051349999999 | 0 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | -16.58705135 | QS/regtest-gpw-4/H2O_wavelet_XZ.inp |
| QS/regtest-gpw-4/H2O_wavelet_free.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.59417144640717 | -16.594171450000001 | 0 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | -16.59417145 | QS/regtest-gpw-4/H2O_wavelet_free.inp |
| QS/regtest-gpw-4/H2O_wavelet_free2.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -16.58217277110943 | -16.58217277 | 0 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | -16.58217277 | QS/regtest-gpw-4/H2O_wavelet_free2.inp |
| QS/regtest-gpw-4/He3_multi_ddapc.inp | 1 | 3.0e-09 | 1.1e-09 | 2.8e+00 | -7.33496694404064 | -7.3349669449999997 | 0 | -7.334966945 | -7.334966945 | -7.334966945 | -7.334966945 | -7.334966945 | -7.334966937 | -7.334966937 | -7.334966937 | -7.334966937 | -7.334966937 | -7.334966937 | -7.334966939 | -7.334966937 | -7.334966945 | -7.334966945 | -7.334966944 | -7.334966944 | -7.334966946 | -7.334966944 | -7.334966944 | -7.334966945 | -7.334966945 | -7.334966945 | -7.334966945 | -7.334966944 | -7.334966945 | -7.334966945 | QS/regtest-gpw-4/He3_multi_ddapc.inp |
| QS/regtest-gpw-4/N.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -9.66927782045851 | -9.6692778199999996 | 0 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | -9.66927782 | QS/regtest-gpw-4/N.inp |
| QS/regtest-gpw-4/ND3_meta_welltemp.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -11.80921591725154 | -11.80921592 | 0 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | -11.80921592 | QS/regtest-gpw-4/ND3_meta_welltemp.inp |
| QS/regtest-gpw-4/NO2-EFG-1.inp | 19 | 7.0e-09 | 3.8e-09 | 1.8e+00 | 0.2895206349779316 | 0.28952063500000003 | 0 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.2895206361 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | 0.289520635 | QS/regtest-gpw-4/NO2-EFG-1.inp |
| QS/regtest-gpw-4/N_notfixedMM.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -9.66080047890004 | -9.6608004790000006 | 0 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | -9.660800479 | QS/regtest-gpw-4/N_notfixedMM.inp |
| QS/regtest-gpw-4/basis_none_1.inp | 1 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -17.10569678759877 | -17.10569679 | 0 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | -17.10569679 | QS/regtest-gpw-4/basis_none_1.inp |
| QS/regtest-gpw-4/basis_none_2.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -17.11076726695875 | -17.11076727 | 0 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | -17.11076727 | QS/regtest-gpw-4/basis_none_2.inp |
| QS/regtest-gpw-4/cell-1.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -21.0495583581 | -21.049558359999999 | 0 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | -21.04955836 | QS/regtest-gpw-4/cell-1.inp |
| QS/regtest-gpw-4/cell-2.inp | 7 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -21.0496558677 | -21.049655869999999 | 0 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | -21.04965587 | QS/regtest-gpw-4/cell-2.inp |
| QS/regtest-gpw-4/h2o-diag-sub.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -17.10796281427774 | -17.10796281 | 0 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | -17.10796281 | QS/regtest-gpw-4/h2o-diag-sub.inp |
| QS/regtest-gpw-4/h2o-diag.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -16.10105776251690 | -16.10105776 | 0 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | -16.10105776 | QS/regtest-gpw-4/h2o-diag.inp |
| QS/regtest-gpw-4/h2o-otdiag-lsd.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -12.43939517338400 | -12.439395169999999 | 0 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | -12.43939517 | QS/regtest-gpw-4/h2o-otdiag-lsd.inp |
| QS/regtest-gpw-4/h2o-otdiag.inp | 1 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -17.09951347030708 | -17.099513470000002 | 0 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | -17.09951347 | QS/regtest-gpw-4/h2o-otdiag.inp |
| QS/regtest-gpw-4/spin_restraint.inp | 1 | 9.0e-11 | 0.0e+00 | 9.0e+03 | -4.6386880246752602 | -4.6386880250000004 | 0 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | -4.638688025 | QS/regtest-gpw-4/spin_restraint.inp |
| QS/regtest-gpw-4/test-pdb.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -115.77996962516318 | -115.7799696 | 0 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | -115.7799696 | QS/regtest-gpw-4/test-pdb.inp |
| QS/regtest-gpw-5/si7c_broy_gapw.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -32.75458171207599 | -32.754581709999997 | 0 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | -32.75458171 | QS/regtest-gpw-5/si7c_broy_gapw.inp |
| QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -32.84004749683221 | -32.840047499999997 | 0 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | -32.8400475 | QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp |
| QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -32.84202168873963 | -32.842021690000003 | 0 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | -32.84202169 | QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp |
| QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -32.70494373739007 | -32.704943739999997 | 0 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | -32.70494374 | QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp |
| QS/regtest-gpw-5/si7c_kerker_test4.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -32.89224024014218 | -32.89224024 | 0 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | -32.89224024 | QS/regtest-gpw-5/si7c_kerker_test4.inp |
| QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -32.96309487122836 | -32.963094869999999 | 0 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | -32.96309487 | QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp |
| QS/regtest-gpw-5/si7c_pulay_gapw.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -32.83223837803978 | -32.83223838 | 0 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | -32.83223838 | QS/regtest-gpw-5/si7c_pulay_gapw.inp |
| QS/regtest-gpw-5/si8_broy.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -31.14863007620936 | -31.14863008 | 0 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | QS/regtest-gpw-5/si8_broy.inp |
| QS/regtest-gpw-5/si8_kerker.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -31.15224294859119 | -31.152242950000002 | 0 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | -31.15224295 | QS/regtest-gpw-5/si8_kerker.inp |
| QS/regtest-gpw-5/si8_pmix.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -31.29234300650718 | -31.29234301 | 0 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | -31.29234301 | QS/regtest-gpw-5/si8_pmix.inp |
| QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -31.18760296986724 | -31.18760297 | 0 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | -31.18760297 | QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp |
| QS/regtest-gpw-5/si8_pulay.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -31.16058546019718 | -31.16058546 | 0 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | QS/regtest-gpw-5/si8_pulay.inp |
| QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -31.16058546019509 | -31.16058546 | 0 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp |
| QS/regtest-gpw-5/si8_pulay_inverse.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -31.16058546019690 | -31.16058546 | 0 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | QS/regtest-gpw-5/si8_pulay_inverse.inp |
| QS/regtest-gpw-5/si8_pulay_md.inp | 1 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -31.16216174849309 | -31.162161749999999 | 0 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | -31.16216175 | QS/regtest-gpw-5/si8_pulay_md.inp |
| QS/regtest-gpw-5/si8_pulay_mocubes.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -31.16058546019718 | -31.16058546 | 0 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | QS/regtest-gpw-5/si8_pulay_mocubes.inp |
| QS/regtest-gpw-5/si8_pulay_off.inp | 1 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -33.01431207828869 | -33.014312080000003 | 0 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | -33.01431208 | QS/regtest-gpw-5/si8_pulay_off.inp |
| QS/regtest-gpw-5/si8_pulay_reduce.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -31.16058546019707 | -31.16058546 | 0 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | QS/regtest-gpw-5/si8_pulay_reduce.inp |
| QS/regtest-gpw-5/si8_pulay_restore.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -31.16058546019718 | -31.16058546 | 0 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | -31.16058546 | QS/regtest-gpw-5/si8_pulay_restore.inp |
| QS/regtest-gpw-5/si8_pulay_skip.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -31.16145405092692 | -31.16145405 | 0 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | -31.16145405 | QS/regtest-gpw-5/si8_pulay_skip.inp |
| QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -30.92831595126394 | -30.928315949999998 | 0 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp |
| QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp | 23 | 5.0e-09 | 9.8e-10 | 5.1e+00 | 2032.3788474873 | 2032.3788460000001 | 0 | 2032.378848 | 2032.378848 | 2032.378846 | 2032.378846 | 2032.378847 | 2032.378846 | 2032.378847 | 2032.378846 | 2032.378848 | 2032.378847 | 2032.378845 | 2032.378845 | 2032.378847 | 2032.378846 | 2032.378845 | 2032.378846 | 2032.378847 | 2032.378846 | 2032.378847 | 2032.378846 | 2032.378845 | 2032.378847 | 2032.378846 | 2032.378846 | 2032.378846 | 2032.378845 | 2032.378846 | QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp |
| QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp | 23 | 2.0e-09 | 0.0e+00 | 2.0e+05 | 1440.4655686718 | 1440.465569 | 0 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | 1440.465569 | QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp |
| QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp | 23 | 2.0e-09 | 5.4e-10 | 3.7e+00 | 555.1771778293 | 555.17717809999999 | 0 | 555.1771781 | 555.1771781 | 555.1771783 | 555.1771781 | 555.1771781 | 555.1771784 | 555.1771783 | 555.1771782 | 555.1771781 | 555.1771784 | 555.1771779 | 555.177178 | 555.1771781 | 555.1771782 | 555.1771782 | 555.1771779 | 555.1771781 | 555.1771783 | 555.1771782 | 555.1771779 | 555.1771779 | 555.1771783 | 555.177178 | 555.1771781 | 555.1771783 | 555.177178 | 555.1771781 | QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp |
| QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp | 23 | 2.0e-04 | 0.0e+00 | 2.0e+10 | 121.0552249429 | 121.05522499999999 | 0 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | 121.055225 | QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp |
| QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp | 23 | 7.0e-04 | 0.0e+00 | 7.0e+10 | 153.02482717820001 | 153.0248272 | 0 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | 153.0248272 | QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp |
| QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp | 23 | 3.0e-09 | 0.0e+00 | 3.0e+05 | 46.988569892999998 | 46.988569900000002 | 0 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | 46.9885699 | QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp |
| QS/regtest-gpw-6-3/c8_kerker.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -44.11857062837854 | -44.118570630000001 | 0 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | -44.11857063 | QS/regtest-gpw-6-3/c8_kerker.inp |
| QS/regtest-gpw-6-3/c8_pmix.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -43.56688833744322 | -43.566888339999998 | 0 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | -43.56688834 | QS/regtest-gpw-6-3/c8_pmix.inp |
| QS/regtest-gpw-6-3/c8_pmix_gapw.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -41.11266625407779 | -41.112666249999997 | 0 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | -41.11266625 | QS/regtest-gpw-6-3/c8_pmix_gapw.inp |
| QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp | 48 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.050162 | -0.050161999999999998 | 0 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | -0.050162 | QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp |
| QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp | 23 | 4.0e-10 | 1.0e-10 | 4.0e+00 | 992.1693045962 | 992.16930460000003 | 0 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693047 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693047 | 992.1693046 | 992.1693047 | 992.1693047 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | 992.1693046 | QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp |
| QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp | 23 | 4.0e-10 | 1.0e-10 | 4.0e+00 | 991.9475824044 | 991.94758239999999 | 0 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475825 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475825 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475825 | 991.9475824 | 991.9475825 | 991.9475825 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475824 | 991.9475824 | QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp |
| QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp | 23 | 2.0e-09 | 4.7e-10 | 4.2e+00 | 2111.2137083255 | 2111.2137080000002 | 0 | 2111.213708 | 2111.213709 | 2111.213707 | 2111.213709 | 2111.213708 | 2111.213708 | 2111.213708 | 2111.213708 | 2111.213708 | 2111.213708 | 2111.213708 | 2111.213709 | 2111.213708 | 2111.213708 | 2111.213709 | 2111.213708 | 2111.213708 | 2111.213707 | 2111.213707 | 2111.213709 | 2111.213707 | 2111.213709 | 2111.213708 | 2111.213708 | 2111.213707 | 2111.213709 | 2111.213708 | QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp |
| QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -70.170280255455950 | -70.170280259999998 | 0 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | -70.17028026 | QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp |
| QS/regtest-gpw-6-4/Ne_nlcc_md.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -70.152540242702045 | -70.152540239999993 | 0 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | -70.15254024 | QS/regtest-gpw-6-4/Ne_nlcc_md.inp |
| QS/regtest-gpw-6-4/c8_broy.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -43.77621008751571 | -43.776210089999999 | 0 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | QS/regtest-gpw-6-4/c8_broy.inp |
| QS/regtest-gpw-6-4/c8_broy_elpa.inp | 1 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -43.77621008751571 | -43.776210089999999 | 0 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | -43.77621009 | QS/regtest-gpw-6-4/c8_broy_elpa.inp |
| QS/regtest-gpw-6-4/c8_broy_gapw.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -41.31719460954863 | -41.317194610000001 | 0 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | -41.31719461 | QS/regtest-gpw-6-4/c8_broy_gapw.inp |
| QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp | 1 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -41.827392396518212 | -41.827392369999998 | 0 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | -41.82739237 | QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp |
| QS/regtest-gpw-6-4/c8_broy_gop.inp | 1 | 9.0e-07 | 0.0e+00 | 9.0e+07 | -44.221327896913358 | -44.221327850000002 | 0 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | -44.22132785 | QS/regtest-gpw-6-4/c8_broy_gop.inp |
| QS/regtest-gpw-6-4/c8_kerker_gapw.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -42.05131513664231 | -42.05131514 | 0 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | -42.05131514 | QS/regtest-gpw-6-4/c8_kerker_gapw.inp |
| QS/regtest-gpw-7/H2O-meta-mindisp.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.171442928645E+02 | -17.14429286 | 0 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | -17.14429286 | QS/regtest-gpw-7/H2O-meta-mindisp.inp |
| QS/regtest-gpw-7/H2O-meta-mindisp2.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.171500041401E+02 | -17.15000414 | 0 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | -17.15000414 | QS/regtest-gpw-7/H2O-meta-mindisp2.inp |
| QS/regtest-gpw-7/md-01.inp | 2 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -0.116386167908E+01 | -1.163861679 | 0 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | -1.163861679 | QS/regtest-gpw-7/md-01.inp |
| QS/regtest-gpw-7/si8_broy_kry.inp | 1 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -31.065344498161199 | -31.065344499999998 | 0 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | -31.0653445 | QS/regtest-gpw-7/si8_broy_kry.inp |
| QS/regtest-gpw-7/si8_broy_kry_r.inp | 1 | 4.0e-10 | 0.0e+00 | 4.0e+04 | -31.065371268044029 | -31.06537127 | 0 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | -31.06537127 | QS/regtest-gpw-7/si8_broy_kry_r.inp |
| QS/regtest-gpw-7/si8_broy_lsd.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -31.1486300767991900 | -31.14863008 | 0 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | -31.14863008 | QS/regtest-gpw-7/si8_broy_lsd.inp |
| QS/regtest-gpw-7/si8_pmix_otdiag.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -30.949792164003490 | -30.949792160000001 | 0 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | -30.94979216 | QS/regtest-gpw-7/si8_pmix_otdiag.inp |
| QS/regtest-gpw-8/bug_ai_moments.inp | 39 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.2839176 | 0.28391759999999999 | 0 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | 0.2839176 | QS/regtest-gpw-8/bug_ai_moments.inp |
| QS/regtest-gpw-8/local_energy.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -34.301659959649530 | -34.301659960000002 | 0 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | -34.30165996 | QS/regtest-gpw-8/local_energy.inp |
| QS/regtest-gpw-8/local_stress.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -31.065602427106100 | -31.065602429999998 | 0 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | -31.06560243 | QS/regtest-gpw-8/local_stress.inp |
| QS/regtest-gpw-8/mao_1.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -34.301686017820316 | -34.301686019999998 | 0 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | QS/regtest-gpw-8/mao_1.inp |
| QS/regtest-gpw-8/mao_2.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -34.301686017820316 | -34.301686019999998 | 0 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | QS/regtest-gpw-8/mao_2.inp |
| QS/regtest-gpw-8/mao_3.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -34.301686017820316 | -34.301686019999998 | 0 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | -34.30168602 | QS/regtest-gpw-8/mao_3.inp |
| QS/regtest-gpw-8/mao_4.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -16.764831871997369 | -16.764831869999998 | 0 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | -16.76483187 | QS/regtest-gpw-8/mao_4.inp |
| QS/regtest-gpw-8/mao_5.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -17.154246373196706 | -17.154246369999999 | 0 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | -17.15424637 | QS/regtest-gpw-8/mao_5.inp |
| QS/regtest-gpw-8/si8_broy_ch.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -30.959112743855130 | -30.959112739999998 | 0 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | -30.95911274 | QS/regtest-gpw-8/si8_broy_ch.inp |
| QS/regtest-gpw-8/si8_broy_dav_md.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -31.072835506867970 | -31.072835510000001 | 0 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | -31.07283551 | QS/regtest-gpw-8/si8_broy_dav_md.inp |
| QS/regtest-gpw-8/si8_broy_dav_t300.inp | 1 | 6.0e-12 | 0.0e+00 | 6.0e+02 | -30.971242894115930 | -30.971242889999999 | 0 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | -30.97124289 | QS/regtest-gpw-8/si8_broy_dav_t300.inp |
| QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -30.973002070972000 | -30.97300207 | 0 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | -30.97300207 | QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp |
| QS/regtest-gpw-8/si8_broy_dav_t300_r.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -31.065361047969130 | -31.06536105 | 0 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | -31.06536105 | QS/regtest-gpw-8/si8_broy_dav_t300_r.inp |
| QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp | 1 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -31.158514641268031 | -31.15851464 | 0 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | -31.15851464 | QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp |
| QS/regtest-gpw-8/si8_broy_davsparse_md.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -31.066076032740830 | -31.066076030000001 | 0 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | -31.06607603 | QS/regtest-gpw-8/si8_broy_davsparse_md.inp |
| QS/regtest-gpw-8/si8_broy_std_md.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -31.065487707035060 | -31.065487709999999 | 0 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | -31.06548771 | QS/regtest-gpw-8/si8_broy_std_md.inp |
| QS/regtest-gpw-8/si8_broy_stm.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -30.92831595126399 | -30.928315949999998 | 0 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | -30.92831595 | QS/regtest-gpw-8/si8_broy_stm.inp |
| QS/regtest-gpw-8/si8_broy_wc.inp | 23 | 2.0e-06 | 6.4e-07 | 3.1e+00 | 1902.3469570831001 | 1902.3464269999999 | 0 | 1902.346842 | 1902.346423 | 1902.346749 | 1902.346738 | 1902.345524 | 1902.346523 | 1902.346275 | 1902.34597 | 1902.345208 | 1902.346834 | 1902.346116 | 1902.346529 | 1902.346052 | 1902.346427 | 1902.34663 | 1902.34655 | 1902.346415 | 1902.346284 | 1902.346708 | 1902.346102 | 1902.346406 | 1902.346837 | 1902.346663 | 1902.345971 | 1902.346602 | 1902.346245 | 1902.346662 | QS/regtest-gpw-8/si8_broy_wc.inp |
| QS/regtest-gpw-8/si8_broy_wc_crazy.inp | 23 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 149.9744049261 | 149.9744049 | 0 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | 149.9744049 | QS/regtest-gpw-8/si8_broy_wc_crazy.inp |
| QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp | 23 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 154.1072048799 | 154.1072049 | 0 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | 154.1072049 | QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp |
| QS/regtest-gpw-9/C2H4_GRRM.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13.924538806947320 | -13.92453881 | 0 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | QS/regtest-gpw-9/C2H4_GRRM.inp | |
| QS/regtest-gpw-9/C2H4_SCINE.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13.137211552407610 | -13.13721155 | 0 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | -13.13721155 | QS/regtest-gpw-9/C2H4_SCINE.inp | |
| QS/regtest-gpw-9/C2H4_frozen_GRRM.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13.924538806947320 | -13.92453881 | 0 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | -13.92453881 | QS/regtest-gpw-9/C2H4_frozen_GRRM.inp | |
| QS/regtest-gpw-9/cif_symbol_1st_column.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -13.41107059145742 | -13.41107059 | 0 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | QS/regtest-gpw-9/cif_symbol_1st_column.inp | |
| QS/regtest-gpw-9/cif_symbol_2nd_column.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -13.41107059145742 | -13.41107059 | 0 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | QS/regtest-gpw-9/cif_symbol_2nd_column.inp | |
| QS/regtest-gpw-9/cif_symbol_missing.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -13.41107059145742 | -13.41107059 | 0 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | -13.41107059 | QS/regtest-gpw-9/cif_symbol_missing.inp | |
| QS/regtest-gpw-9/h2o_GRRM.inp | 8 | 8.0e-06 | 7.4e-06 | 1.1e+00 | 1465.672 | 1465.6646900000001 | 0 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.66469 | 1465.66469 | 1465.675518 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | QS/regtest-gpw-9/h2o_GRRM.inp | |
| QS/regtest-gpw-9/h2o_NEWTONX.inp | 8 | 8.0e-06 | 6.7e-08 | 1.2e+02 | 1447.380 | 1447.3805319999999 | 0 | 1447.380532 | 1447.380532 | 1447.380532 | 1447.380532 | 1447.380532 | 1447.380435 | 1447.380435 | 1447.380435 | 1447.380435 | 1447.380435 | 1447.380435 | 1447.380435 | 1447.380532 | 1447.380532 | 1447.380435 | 1447.380532 | 1447.380532 | 1447.380532 | 1447.380532 | 1447.380532 | 1447.380532 | 1447.380532 | 1447.380532 | 1447.380532 | 1447.380532 | 1447.380532 | QS/regtest-gpw-9/h2o_NEWTONX.inp | |
| QS/regtest-gpw-9/h2o_SCINE.inp | 8 | 8.0e-06 | 7.4e-06 | 1.1e+00 | 1465.672 | 1465.6646900000001 | 0 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.66469 | 1465.66469 | 1465.675518 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | QS/regtest-gpw-9/h2o_SCINE.inp | |
| QS/regtest-gpw-9/h2o_frozen_GRRM.inp | 8 | 8.0e-06 | 1.0e-06 | 7.9e+00 | 872.278 | 872.27845500000001 | 0 | 872.278455 | 872.278455 | 872.278455 | 872.278455 | 872.278455 | 872.277571 | 872.277571 | 872.277571 | 872.277571 | 872.277571 | 872.277571 | 872.277571 | 872.278455 | 872.278455 | 872.277571 | 872.278455 | 872.278455 | 872.278455 | 872.278455 | 872.278455 | 872.278455 | 872.278455 | 872.278455 | 872.278455 | 872.278455 | 872.278455 | QS/regtest-gpw-9/h2o_frozen_GRRM.inp | |
| QS/regtest-gpw-9/nlcc-mix.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -18.10530459905852 | -18.1053046 | 0 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | -18.1053046 | QS/regtest-gpw-9/nlcc-mix.inp | |
| QS/regtest-grid/H2O-1_non-ortho_grid_auto.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.178574723910064 | -17.17857472 | 0 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | QS/regtest-grid/H2O-1_non-ortho_grid_auto.inp |
| QS/regtest-grid/H2O-1_non-ortho_grid_cpu.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.178574723910064 | -17.17857472 | 0 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | -17.17857472 | QS/regtest-grid/H2O-1_non-ortho_grid_cpu.inp |
| QS/regtest-grid/H2O-1_non-ortho_grid_dgemm.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.178574725912100 | -17.178574730000001 | 0 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | -17.17857473 | QS/regtest-grid/H2O-1_non-ortho_grid_dgemm.inp |
| QS/regtest-grid/H2O-1_ortho_grid_auto.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.178574764501384 | -17.17857476 | 0 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | QS/regtest-grid/H2O-1_ortho_grid_auto.inp |
| QS/regtest-grid/H2O-1_ortho_grid_cpu.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.178574764501384 | -17.17857476 | 0 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | QS/regtest-grid/H2O-1_ortho_grid_cpu.inp |
| QS/regtest-grid/H2O-1_ortho_grid_dgemm.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.178574764551222 | -17.17857476 | 0 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | -17.17857476 | QS/regtest-grid/H2O-1_ortho_grid_dgemm.inp |
| QS/regtest-grid/simple_non-ortho_grid_auto.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -18.04976254476928 | -18.04976254 | 0 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | QS/regtest-grid/simple_non-ortho_grid_auto.inp |
| QS/regtest-grid/simple_non-ortho_grid_cpu.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -18.04976254476928 | -18.04976254 | 0 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | QS/regtest-grid/simple_non-ortho_grid_cpu.inp |
| QS/regtest-grid/simple_non-ortho_grid_dgemm.inp | 1 | 4.0e-08 | 3.0e-08 | 1.3e+00 | -18.05635361766292 | -18.05635371 | 0 | -18.05635371 | -18.05635371 | -18.05635398 | -18.05635371 | -18.05635362 | -18.05635371 | -18.05635371 | -18.05635371 | -18.05635371 | -18.05635371 | -18.05635371 | -18.05635371 | -18.05635371 | -18.05635371 | -18.05635371 | -18.05635426 | -18.05635362 | -18.05635398 | -18.05635398 | -18.05635398 | -18.05635371 | -18.05635371 | -18.05635398 | -18.05635371 | -18.05635362 | -18.05635371 | -18.05635362 | QS/regtest-grid/simple_non-ortho_grid_dgemm.inp |
| QS/regtest-grid/simple_non-ortho_grid_ref.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -18.04976254476928 | -18.04976254 | 0 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | QS/regtest-grid/simple_non-ortho_grid_ref.inp |
| QS/regtest-grid/simple_non-ortho_grid_validate.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -18.04976254476928 | -18.04976254 | 0 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | -18.04976254 | QS/regtest-grid/simple_non-ortho_grid_validate.inp |
| QS/regtest-grid/simple_ortho_grid_auto.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -21.04944231395059 | -21.04944231 | 0 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | QS/regtest-grid/simple_ortho_grid_auto.inp |
| QS/regtest-grid/simple_ortho_grid_cpu.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -21.04944231395059 | -21.04944231 | 0 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | QS/regtest-grid/simple_ortho_grid_cpu.inp |
| QS/regtest-grid/simple_ortho_grid_dgemm.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -21.04944231897051 | -21.049442320000001 | 0 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | -21.04944232 | QS/regtest-grid/simple_ortho_grid_dgemm.inp |
| QS/regtest-grid/simple_ortho_grid_ref.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -21.04944231395059 | -21.04944231 | 0 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | QS/regtest-grid/simple_ortho_grid_ref.inp |
| QS/regtest-grid/simple_ortho_grid_validate.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -21.04944231395059 | -21.04944231 | 0 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | -21.04944231 | QS/regtest-grid/simple_ortho_grid_validate.inp |
| QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp | 78 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 16.717 | 16.716799999999999 | 0 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | 16.7168 | QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp | ||
| QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp | 78 | 1.0e-04 | 1.9e-05 | 5.2e+00 | 15.607 | 15.6066 | 0 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | 15.6067 | 15.6066 | 15.6067 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | 15.6069 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | 15.6066 | QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp | ||
| QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts_minimax_regularization.inp | 78 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 15.965 | 15.965 | 0 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | 15.965 | QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts_minimax_regularization.inp | ||
| QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp | 78 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 16.699 | 16.699400000000001 | 0 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | 16.6994 | QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp | ||
| QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp | 78 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 16.475 | 16.474699999999999 | 0 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | 16.4747 | QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp | ||
| QS/regtest-gw-cubic/G0W0_OH_PBE.inp | 79 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 11.797 | 11.797000000000001 | 0 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | QS/regtest-gw-cubic/G0W0_OH_PBE.inp | ||
| QS/regtest-gw-cubic/G0W0_OH_PBE_ADMM.inp | 79 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 11.490 | 11.489599999999999 | 0 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | 11.4896 | QS/regtest-gw-cubic/G0W0_OH_PBE_ADMM.inp | ||
| QS/regtest-gw-cubic/G0W0_OH_PBE_svd.inp | 79 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 11.797 | 11.797000000000001 | 0 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | 11.797 | QS/regtest-gw-cubic/G0W0_OH_PBE_svd.inp | ||
| QS/regtest-gw-cubic/evGW_H2O_PBE_default_values.inp | 78 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 17.474 | 17.474499999999999 | 0 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | 17.4745 | QS/regtest-gw-cubic/evGW_H2O_PBE_default_values.inp | ||
| QS/regtest-gw-cubic/scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -13.191093644224157 | -13.19109364 | 0 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | -13.19109364 | QS/regtest-gw-cubic/scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp | ||
| QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp | 78 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 17.188 | 17.187899999999999 | 0 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | 17.1879 | QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp | ||
| QS/regtest-gw-cubic/scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.108489005370274 | -17.10848901 | 0 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | -17.10848901 | QS/regtest-gw-cubic/scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp | ||
| QS/regtest-gw-ic-model/IC_no_wf_update.inp | 80 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 2.36 | 2.3599999999999999 | 0 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | 2.36 | QS/regtest-gw-ic-model/IC_no_wf_update.inp | ||
| QS/regtest-gw-kpoints/G0W0_IH_SOC.inp | 103 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 17.2636 | 17.2636 | 0 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | 17.2636 | QS/regtest-gw-kpoints/G0W0_IH_SOC.inp | ||
| QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy.inp | 98 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 12.866 | 12.866400000000001 | 0 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | 12.8664 | QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy.inp | ||
| QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_RI_overlap.inp | 98 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 12.562 | 12.5625 | 0 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | 12.5625 | QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_RI_overlap.inp | ||
| QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp | 98 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 15.536 | 15.535500000000001 | 0 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | 15.5355 | QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp | ||
| QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp | 98 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 15.612 | 15.611599999999999 | 0 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | 15.6116 | QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp | ||
| QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_at_HSE06.inp | 98 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 13.376 | 13.376300000000001 | 0 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | 13.3763 | QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_at_HSE06.inp | ||
| QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_gap_printing.inp | 98 | 1.0e-03 | 5.6e-04 | 1.8e+00 | 18.721 | 18.720700000000001 | 0 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7312 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | 18.7207 | QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_gap_printing.inp | ||
| QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_open_shell.inp | 102 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 27.637 | 27.6374 | 0 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | 27.6374 | QS/regtest-gw-kpoints/G0W0_kpoints_in_self_energy_open_shell.inp | ||
| QS/regtest-gw/G0W0_H2O_PBE0.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.092199812564395 | -17.09219981 | 0 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | -17.09219981 | QS/regtest-gw/G0W0_H2O_PBE0.inp | ||
| QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.088404789673486 | -17.088404789999998 | 0 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | -17.08840479 | QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp | ||
| QS/regtest-gw/G0W0_H2O_PBE_ADMM.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.110635260534082 | -17.110635259999999 | 0 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | -17.11063526 | QS/regtest-gw/G0W0_H2O_PBE_ADMM.inp | ||
| QS/regtest-gw/G0W0_H2O_PBE_pade.inp | 78 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 16.221 | 16.2212 | 0 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | 16.2212 | QS/regtest-gw/G0W0_H2O_PBE_pade.inp | ||
| QS/regtest-gw/G0W0_H2O_PBE_periodic.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -17.144843116457857 | -17.144843120000001 | 0 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | -17.14484312 | QS/regtest-gw/G0W0_H2O_PBE_periodic.inp | ||
| QS/regtest-gw/evGW_H2O_PBE.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.052437673881482 | -17.05243767 | 0 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | -17.05243767 | QS/regtest-gw/evGW_H2O_PBE.inp | ||
| QS/regtest-gw/evGW_H2O_PBE_Fermi_level_offset.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.102203857645577 | -17.102203859999999 | 0 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | -17.10220386 | QS/regtest-gw/evGW_H2O_PBE_Fermi_level_offset.inp | ||
| QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -13.112474185087502 | -13.11247419 | 0 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp | ||
| QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -13.112474185078236 | -13.11247419 | 0 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | -13.11247419 | QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp | ||
| QS/regtest-gw/evGW_OH_PBE.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -16.414920515710477 | -16.414920519999999 | 0 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | QS/regtest-gw/evGW_OH_PBE.inp | ||
| QS/regtest-gw/evGW_OH_PBE_svd.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -16.414920515699585 | -16.414920519999999 | 0 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | -16.41492052 | QS/regtest-gw/evGW_OH_PBE_svd.inp | ||
| QS/regtest-gw/scGW0_H2O_PBE.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.118441200805574 | -17.118441199999999 | 0 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | -17.1184412 | QS/regtest-gw/scGW0_H2O_PBE.inp | ||
| QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 680.050621 | 680.05062099999998 | 0 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | 680.050621 | QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp | ||
| QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 537.831758 | 537.83175800000004 | 0 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | 537.831758 | QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp | ||
| QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 538.170258 | 538.17025799999999 | 0 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | 538.170258 | QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp | ||
| QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 404.819361 | 404.81936100000001 | 0 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | 404.819361 | QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp | ||
| QS/regtest-gw2x/Ne-pbc-shortrange.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 904.378971 | 904.37897099999998 | 0 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | 904.378971 | QS/regtest-gw2x/Ne-pbc-shortrange.inp | ||
| QS/regtest-gw2x/Ne-pbc-truncated.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 919.922795 | 919.92279499999995 | 0 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | 919.922795 | QS/regtest-gw2x/Ne-pbc-truncated.inp | ||
| QS/regtest-gw2x/O2-HF-uks.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 524.866496 | 524.86649599999998 | 0 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | 524.866496 | QS/regtest-gw2x/O2-HF-uks.inp | ||
| QS/regtest-gw2x/SiH4-BHandHLYP-xps_only.inp | 91 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 106.089668 | 106.089668 | 0 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | 106.089668 | QS/regtest-gw2x/SiH4-BHandHLYP-xps_only.inp | ||
| QS/regtest-gw2x/SiH4-HF-xps_only.inp | 91 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 106.675736 | 106.675736 | 0 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | 106.675736 | QS/regtest-gw2x/SiH4-HF-xps_only.inp | ||
| QS/regtest-hfx-2/H2O-c.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -16.68704759379992 | -16.687047589999999 | 0 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | QS/regtest-hfx-2/H2O-c.inp | ||
| QS/regtest-hfx-2/H2O-lsd-c.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -16.68704759379992 | -16.687047589999999 | 0 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | QS/regtest-hfx-2/H2O-lsd-c.inp | ||
| QS/regtest-hfx-2/H2O-lsd-c_ic.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -16.68704759379992 | -16.687047589999999 | 0 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | QS/regtest-hfx-2/H2O-lsd-c_ic.inp | ||
| QS/regtest-hfx-2/H2O-lsd-sl.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -16.68704759379986 | -16.687047589999999 | 0 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | QS/regtest-hfx-2/H2O-lsd-sl.inp | ||
| QS/regtest-hfx-2/H2O-lsd-sl_ic.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -16.68704759379986 | -16.687047589999999 | 0 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | QS/regtest-hfx-2/H2O-lsd-sl_ic.inp | ||
| QS/regtest-hfx-2/H2O-sl.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -16.68704759379987 | -16.687047589999999 | 0 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | -16.68704759 | QS/regtest-hfx-2/H2O-sl.inp | ||
| QS/regtest-hfx-block/H2-block-01.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -5.92585104414313 | -5.9258510439999998 | 0 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | QS/regtest-hfx-block/H2-block-01.inp | ||
| QS/regtest-hfx-block/H2-block-02.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -5.92585104414313 | -5.9258510439999998 | 0 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | QS/regtest-hfx-block/H2-block-02.inp | ||
| QS/regtest-hfx-block/H2-block-03.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -5.92585104414313 | -5.9258510439999998 | 0 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | QS/regtest-hfx-block/H2-block-03.inp | ||
| QS/regtest-hfx-block/H2-block-04.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -5.92585104414313 | -5.9258510439999998 | 0 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | -5.925851044 | QS/regtest-hfx-block/H2-block-04.inp | ||
| QS/regtest-hfx-block/H2-block-05.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -6.05772455347401 | -6.057724554 | 0 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | -6.057724554 | QS/regtest-hfx-block/H2-block-05.inp | ||
| QS/regtest-hfx-block/H2-block-06.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -5.79943194406136 | -5.7994319440000002 | 0 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | -5.799431944 | QS/regtest-hfx-block/H2-block-06.inp | ||
| QS/regtest-hfx-periodic/CH3-coul-0.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -39.399102296891009 | -39.399102300000003 | 0 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | -39.3991023 | QS/regtest-hfx-periodic/CH3-coul-0.inp | ||
| QS/regtest-hfx-periodic/CH3-trunc-1.inp | 1 | 2.0e-10 | 2.5e-10 | 7.9e-01 | -39.361163097623439 | -39.361163099999999 | 1 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.36116309 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | -39.3611631 | QS/regtest-hfx-periodic/CH3-trunc-1.inp | ||
| QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp | 2 | 1.0e-09 | 5.2e-10 | 1.9e+00 | -38.726430190599999 | -38.726430190000002 | 0 | -38.72643019 | -38.72643019 | -38.7264302 | -38.72643019 | -38.72643018 | -38.72643019 | -38.72643019 | -38.7264302 | -38.7264302 | -38.7264302 | -38.7264302 | -38.72643019 | -38.72643019 | -38.72643019 | -38.72643019 | -38.72643019 | -38.72643021 | -38.72643021 | -38.72643019 | -38.72643019 | -38.7264302 | -38.72643019 | -38.72643018 | -38.7264302 | -38.72643019 | QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp | ||
| QS/regtest-hfx-periodic/CH3-trunc-auto.inp | 1 | 4.0e-10 | 0.0e+00 | 4.0e+04 | -39.130055305219678 | -39.130055310000003 | 0 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | -39.13005531 | QS/regtest-hfx-periodic/CH3-trunc-auto.inp | ||
| QS/regtest-hfx-periodic/H2O-coul-0.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -76.02314790926955 | -76.023147910000006 | 0 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | -76.02314791 | QS/regtest-hfx-periodic/H2O-coul-0.inp | ||
| QS/regtest-hfx-periodic/H2O-id-auto.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -88.00800458674919 | -88.008004589999999 | 0 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | -88.00800459 | QS/regtest-hfx-periodic/H2O-id-auto.inp | ||
| QS/regtest-hfx-periodic/H2O-trunc-2.inp | 1 | 5.0e-11 | 1.3e-10 | 3.8e-01 | -75.999435045011069 | -75.999435050000002 | 6 | -75.99943505 | -75.99943505 | -75.99943504 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943504 | -75.99943505 | -75.99943505 | -75.99943504 | -75.99943504 | -75.99943505 | -75.99943505 | -75.99943504 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943504 | QS/regtest-hfx-periodic/H2O-trunc-2.inp | ||
| QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp | 2 | 3.0e-10 | 1.3e-10 | 2.3e+00 | -75.238597654700001 | -75.238597659999996 | 0 | -75.23859766 | -75.23859766 | -75.23859767 | -75.23859765 | -75.23859767 | -75.23859765 | -75.23859765 | -75.23859766 | -75.23859766 | -75.23859766 | -75.23859766 | -75.23859765 | -75.23859765 | -75.23859765 | -75.23859767 | -75.23859766 | -75.23859767 | -75.23859767 | -75.23859765 | -75.23859765 | -75.23859767 | -75.23859765 | -75.23859765 | -75.23859766 | -75.23859767 | QS/regtest-hfx-periodic/H2O-trunc-auto-md.inp | ||
| QS/regtest-hfx-periodic/H2O-trunc-auto.inp | 1 | 5.0e-11 | 1.3e-10 | 3.8e-01 | -75.999435045011097 | -75.999435050000002 | 6 | -75.99943505 | -75.99943505 | -75.99943504 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943504 | -75.99943505 | -75.99943505 | -75.99943504 | -75.99943504 | -75.99943505 | -75.99943505 | -75.99943504 | -75.99943505 | -75.99943505 | -75.99943505 | -75.99943504 | QS/regtest-hfx-periodic/H2O-trunc-auto.inp | ||
| QS/regtest-hfx-periodic/graphene_periodic_XY.inp | 1 | 4.0e-09 | 2.1e-09 | 1.9e+00 | -77.259924663247261 | -77.259924659999996 | 0 | -77.25992466 | -77.25992466 | -77.2599245 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | -77.2599245 | -77.25992466 | -77.25992466 | -77.25992466 | -77.25992466 | QS/regtest-hfx-periodic/graphene_periodic_XY.inp | ||
| QS/regtest-hfx-periodic/h2o-respa.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -76.023109187259081 | -76.02310919 | 0 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | -76.02310919 | QS/regtest-hfx-periodic/h2o-respa.inp | ||
| QS/regtest-hfx-periodic/h2o-respa_restart.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -76.022672170936700 | -76.022672170000007 | 0 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | -76.02267217 | QS/regtest-hfx-periodic/h2o-respa_restart.inp | ||
| QS/regtest-hfx-ri-2/CH-hfx-ri-mo.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -38.267664144104820 | -38.267664140000001 | 0 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | -38.26766414 | QS/regtest-hfx-ri-2/CH-hfx-ri-mo.inp | ||
| QS/regtest-hfx-ri-2/CH-hfx-ri-rho.inp | 11 | 1.0e-08 | 2.6e-10 | 3.8e+01 | -38.264743594934089 | -38.264743600000003 | 0 | -38.2647436 | -38.2647436 | -38.2647436 | -38.26474359 | -38.2647436 | -38.2647436 | -38.26474359 | -38.2647436 | -38.2647436 | -38.2647436 | -38.2647436 | -38.2647436 | -38.26474359 | -38.26474359 | -38.26474359 | -38.26474359 | -38.2647436 | -38.2647436 | -38.2647436 | -38.2647436 | -38.2647436 | -38.26474359 | -38.2647436 | -38.26474359 | -38.26474359 | QS/regtest-hfx-ri-2/CH-hfx-ri-rho.inp | ||
| QS/regtest-hfx-ri-2/CH3-b3lyp-ADMM.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -7.347189043204780 | -7.3471890430000002 | 0 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | -7.347189043 | QS/regtest-hfx-ri-2/CH3-b3lyp-ADMM.inp | ||
| QS/regtest-hfx-ri-2/H2O-hfx-stress-identity.inp | 31 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 7.89429744040E-01 | 0.78942974399999999 | 0 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | 0.789429744 | QS/regtest-hfx-ri-2/H2O-hfx-stress-identity.inp | ||
| QS/regtest-hfx-ri-2/H2O-pbe0-stress-truncated.inp | 31 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 1.10578148678E+00 | 1.105781487 | 0 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | 1.105781487 | QS/regtest-hfx-ri-2/H2O-pbe0-stress-truncated.inp | ||
| QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-mo.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -635.511722336957519 | -635.51172229999997 | 0 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | -635.5117223 | QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-mo.inp | ||
| QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-rho.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -636.720103843241191 | -636.72010379999995 | 0 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | -636.7201038 | QS/regtest-hfx-ri-2/Ne-hfx-pbc-metric-rho.inp | ||
| QS/regtest-hfx-ri/CH-hfx-ri-mo.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -37.92293656310858 | -37.922936559999997 | 0 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | -37.92293656 | QS/regtest-hfx-ri/CH-hfx-ri-mo.inp | ||
| QS/regtest-hfx-ri/CH-hfx-ri-rho.inp | 1 | 3.0e-10 | 0.0e+00 | 3.0e+04 | -38.26515058472813 | -38.265150579999997 | 0 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | -38.26515058 | QS/regtest-hfx-ri/CH-hfx-ri-rho.inp | ||
| QS/regtest-hfx-ri/CH3-ADMM.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -7.36918745020503 | -7.3691874500000001 | 0 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | -7.36918745 | QS/regtest-hfx-ri/CH3-ADMM.inp | ||
| QS/regtest-hfx-ri/CH3-hfx-converged.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -7.21317210062501 | -7.2131721009999996 | 0 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | -7.213172101 | QS/regtest-hfx-ri/CH3-hfx-converged.inp | ||
| QS/regtest-hfx-ri/H2O-hfx-coulomb.inp | 1 | 5.0e-10 | 1.3e-10 | 3.8e+00 | -75.96344485612131 | -75.963444859999996 | 0 | -75.96344486 | -75.96344485 | -75.96344486 | -75.96344486 | -75.96344485 | -75.96344486 | -75.96344486 | -75.96344486 | -75.96344486 | -75.96344486 | -75.96344486 | -75.96344486 | -75.96344486 | -75.96344486 | -75.96344485 | -75.96344486 | -75.96344485 | -75.96344485 | -75.96344485 | -75.96344486 | -75.96344486 | -75.96344485 | -75.96344486 | -75.96344486 | -75.96344485 | QS/regtest-hfx-ri/H2O-hfx-coulomb.inp | ||
| QS/regtest-hfx-ri/H2O-hfx-identity.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -76.00818468795198 | -76.008184689999993 | 0 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | -76.00818469 | QS/regtest-hfx-ri/H2O-hfx-identity.inp | ||
| QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -66.82684206238447 | -66.826842060000004 | 0 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | -66.82684206 | QS/regtest-hfx-ri/H2O-hfx-periodic-ri-truncated.inp | ||
| QS/regtest-hfx-ri/H2O-hybrid-b3lyp.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -76.15902937273455 | -76.159029369999999 | 0 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | -76.15902937 | QS/regtest-hfx-ri/H2O-hybrid-b3lyp.inp | ||
| QS/regtest-hfx-ri/Ne-hybrid-periodic-shortrange.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -772.96113247987876 | -772.96113249999996 | 0 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | -772.9611325 | QS/regtest-hfx-ri/Ne-hybrid-periodic-shortrange.inp | ||
| QS/regtest-hfx-stress/ch3-admm.inp | 31 | 2.0e-08 | 1.4e-10 | 1.4e+02 | -7.1722067999999997 | -7.1722067940000001 | 0 | -7.172206794 | -7.172206793 | -7.172206793 | -7.172206794 | -7.172206794 | -7.172206793 | -7.172206794 | -7.172206794 | -7.172206794 | -7.172206793 | -7.172206794 | -7.172206793 | -7.172206794 | -7.172206794 | -7.172206794 | -7.172206793 | -7.172206795 | -7.172206794 | -7.172206793 | -7.172206795 | -7.172206793 | -7.172206794 | -7.172206793 | -7.172206793 | -7.172206794 | QS/regtest-hfx-stress/ch3-admm.inp | ||
| QS/regtest-hfx-stress/ch3.inp | 31 | 7.0e-09 | 4.2e-09 | 1.7e+00 | 28.390280199999999 | 28.390280220000001 | 0 | 28.3902802 | 28.3902802 | 28.39028019 | 28.39028022 | 28.3902802 | 28.39028022 | 28.39028022 | 28.39028022 | 28.39028022 | 28.39028022 | 28.39028022 | 28.39028022 | 28.39028022 | 28.39028014 | 28.39028016 | 28.39028019 | 28.39028023 | 28.39028018 | 28.39028022 | 28.39028022 | 28.39028019 | 28.39028022 | 28.3902802 | 28.39028022 | 28.3902801 | QS/regtest-hfx-stress/ch3.inp | ||
| QS/regtest-hfx-stress/ch4-admm.inp | 31 | 7.0e-06 | 2.4e-06 | 2.9e+00 | -7.1069467700000004 | -7.106951961 | 0 | -7.106948548 | -7.106948547 | -7.106966431 | -7.106951962 | -7.106948662 | -7.106951962 | -7.106951961 | -7.106948548 | -7.106948547 | -7.106948545 | -7.106948547 | -7.106951964 | -7.106951962 | -7.106965877 | -7.10694452 | -7.106969158 | -7.106966437 | -7.106951467 | -7.106951963 | -7.106951964 | -7.10696643 | -7.106951961 | -7.106945611 | -7.106948547 | -7.106949136 | QS/regtest-hfx-stress/ch4-admm.inp | ||
| QS/regtest-hfx-stress/h2o.inp | 31 | 2.0e-08 | 4.8e-09 | 4.2e+00 | 1.26297506E+01 | 12.629750639999999 | 0 | 12.62975064 | 12.62975064 | 12.62975063 | 12.62975064 | 12.62975063 | 12.62975064 | 12.62975064 | 12.62975064 | 12.62975064 | 12.62975064 | 12.62975064 | 12.62975064 | 12.62975064 | 12.62975064 | 12.62975063 | 12.62975064 | 12.6297507 | 12.62975063 | 12.62975064 | 12.62975064 | 12.62975063 | 12.62975064 | 12.62975064 | 12.62975064 | 12.62975063 | QS/regtest-hfx-stress/h2o.inp | ||
| QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -7.36850964071318 | -7.3685096410000002 | 0 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | -7.368509641 | QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp | ||
| QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -7.36936246287967 | -7.3693624629999999 | 0 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | -7.369362463 | QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp | ||
| QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -7.35880126707143 | -7.3588012669999996 | 0 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | -7.358801267 | QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp | ||
| QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -8.07752172778785 | -8.0775217280000007 | 0 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp | ||
| QS/regtest-hfx-wfn-fitting/CH4-HSE06_2.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -8.07752172778785 | -8.0775217280000007 | 0 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | QS/regtest-hfx-wfn-fitting/CH4-HSE06_2.inp | ||
| QS/regtest-hfx-wfn-fitting/CH4-HSE06_TC_2.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -8.07752172778785 | -8.0775217280000007 | 0 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | -8.077521728 | QS/regtest-hfx-wfn-fitting/CH4-HSE06_TC_2.inp | ||
| QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -8.07859057522753 | -8.0785905749999998 | 0 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | -8.078590575 | QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp | ||
| QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -8.06493647354302 | -8.0649364739999996 | 0 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | -8.064936474 | QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp | ||
| QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -8.48091146595489 | -8.4809114660000002 | 0 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | -8.480911466 | QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp | ||
| QS/regtest-hfx/4H2O-disk.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -301.75610704460672 | -301.75610699999999 | 0 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | QS/regtest-hfx/4H2O-disk.inp | ||
| QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -301.75610704460672 | -301.75610699999999 | 0 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp | ||
| QS/regtest-hfx/4H2O-mix-disk-ram.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -301.75610704460672 | -301.75610699999999 | 0 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | -301.756107 | QS/regtest-hfx/4H2O-mix-disk-ram.inp | ||
| QS/regtest-hfx/CH-hfx-md-2.inp | 2 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -38.26470346 | -38.26470346 | 0 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | QS/regtest-hfx/CH-hfx-md-2.inp | ||
| QS/regtest-hfx/CH-hfx-md.inp | 2 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -0.382647034597E+02 | -38.26470346 | 0 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | -38.26470346 | QS/regtest-hfx/CH-hfx-md.inp | ||
| QS/regtest-hfx/H2-ADMM-full.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -8.85571255294376 | -8.855712553 | 0 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | -8.855712553 | QS/regtest-hfx/H2-ADMM-full.inp | ||
| QS/regtest-hfx/H2-full.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -8.52236909125538 | -8.5223690909999998 | 0 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | -8.522369091 | QS/regtest-hfx/H2-full.inp | ||
| QS/regtest-hfx/H2-hfx-emd.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.766935659110E+00 | -0.76693565909999994 | 0 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | -0.7669356591 | QS/regtest-hfx/H2-hfx-emd.inp | ||
| QS/regtest-hfx/H2-hfx-rtp.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -0.76693532081765 | -0.76693532080000004 | 0 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | -0.7669353208 | QS/regtest-hfx/H2-hfx-rtp.inp | ||
| QS/regtest-hfx/H2O-hfx-1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -75.88215405089232 | -75.882154049999997 | 0 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | QS/regtest-hfx/H2O-hfx-1.inp | ||
| QS/regtest-hfx/H2O-hfx-2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -75.88215405089235 | -75.882154049999997 | 0 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | -75.88215405 | QS/regtest-hfx/H2O-hfx-2.inp | ||
| QS/regtest-hfx/H2O-hfx-3.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -75.90339016479385 | -75.903390160000001 | 0 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | -75.90339016 | QS/regtest-hfx/H2O-hfx-3.inp | ||
| QS/regtest-hfx/H2O-hfx-atprop.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -16.95511512921416 | -16.955115129999999 | 0 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | -16.95511513 | QS/regtest-hfx/H2O-hfx-atprop.inp | ||
| QS/regtest-hfx/H2O-hfx-emd-ngs.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.154149026104E+02 | -15.41490261 | 0 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | -15.41490261 | QS/regtest-hfx/H2O-hfx-emd-ngs.inp | ||
| QS/regtest-hfx/H2O-hfx-emd-restart.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.168759280417E+02 | -16.875928040000002 | 0 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | QS/regtest-hfx/H2O-hfx-emd-restart.inp | ||
| QS/regtest-hfx/H2O-hfx-emd.inp | 2 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -0.168759280417E+02 | -16.875928040000002 | 0 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | -16.87592804 | QS/regtest-hfx/H2O-hfx-emd.inp | ||
| QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.168398023991E+02 | -16.8398024 | 0 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | -16.8398024 | QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp | ||
| QS/regtest-hfx/H2O-hfx-ls-emd-ngs.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.167496522883E+02 | -16.74965229 | 0 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | -16.74965229 | QS/regtest-hfx/H2O-hfx-ls-emd-ngs.inp | ||
| QS/regtest-hfx/H2O-hfx-ls-emd.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.168398027926E+02 | -16.83980279 | 0 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | -16.83980279 | QS/regtest-hfx/H2O-hfx-ls-emd.inp | ||
| QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16.83980778496808 | -16.839807780000001 | 0 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp | ||
| QS/regtest-hfx/H2O-hfx-ls-rtp.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16.83980778496808 | -16.839807780000001 | 0 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | -16.83980778 | QS/regtest-hfx/H2O-hfx-ls-rtp.inp | ||
| QS/regtest-hfx/H2O_pw.inp | 22 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -3.7204188635 | -3.7204188629999999 | 0 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | -3.720418863 | QS/regtest-hfx/H2O_pw.inp | ||
| QS/regtest-hfx/H2O_pw_a.inp | 22 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -3.7270114713 | -3.727011471 | 0 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | -3.727011471 | QS/regtest-hfx/H2O_pw_a.inp | ||
| QS/regtest-hfx/H2O_pw_b.inp | 22 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.9046706475 | -1.9046706470000001 | 0 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | -1.904670647 | QS/regtest-hfx/H2O_pw_b.inp | ||
| QS/regtest-hirshfeld/hlsd_1.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -16.81101156813314 | -16.811011570000002 | 0 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | QS/regtest-hirshfeld/hlsd_1.inp |
| QS/regtest-hirshfeld/hlsd_2.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -16.81101156813314 | -16.811011570000002 | 0 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | QS/regtest-hirshfeld/hlsd_2.inp |
| QS/regtest-hirshfeld/hlsd_3.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -16.81101156813314 | -16.811011570000002 | 0 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | QS/regtest-hirshfeld/hlsd_3.inp |
| QS/regtest-hirshfeld/hlsd_4.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -16.81101156813314 | -16.811011570000002 | 0 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | QS/regtest-hirshfeld/hlsd_4.inp |
| QS/regtest-hirshfeld/hlsd_5.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -16.81101156813314 | -16.811011570000002 | 0 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | -16.81101157 | QS/regtest-hirshfeld/hlsd_5.inp |
| QS/regtest-hirshfeld/hlsd_6.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -16.80070757658133 | -16.800707580000001 | 0 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | QS/regtest-hirshfeld/hlsd_6.inp |
| QS/regtest-hirshfeld/hlsd_7.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -16.80070757658133 | -16.800707580000001 | 0 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | QS/regtest-hirshfeld/hlsd_7.inp |
| QS/regtest-hirshfeld/hlsd_8.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -16.80070757658133 | -16.800707580000001 | 0 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | QS/regtest-hirshfeld/hlsd_8.inp |
| QS/regtest-hirshfeld/hlsd_9.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -16.80070757658133 | -16.800707580000001 | 0 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | -16.80070758 | QS/regtest-hirshfeld/hlsd_9.inp |
| QS/regtest-hirshfeld/htest_1.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14603641519601 | -17.146036420000001 | 0 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | QS/regtest-hirshfeld/htest_1.inp |
| QS/regtest-hirshfeld/htest_2.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14603641519601 | -17.146036420000001 | 0 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | QS/regtest-hirshfeld/htest_2.inp |
| QS/regtest-hirshfeld/htest_3.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.14603641519601 | -17.146036420000001 | 0 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | QS/regtest-hirshfeld/htest_3.inp |
| QS/regtest-hirshfeld/htest_4.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14603641519601 | -17.146036420000001 | 0 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | QS/regtest-hirshfeld/htest_4.inp |
| QS/regtest-hirshfeld/htest_5.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.14603641519601 | -17.146036420000001 | 0 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | QS/regtest-hirshfeld/htest_5.inp |
| QS/regtest-hirshfeld/htest_6.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14603641519601 | -17.146036420000001 | 0 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | QS/regtest-hirshfeld/htest_6.inp |
| QS/regtest-hirshfeld/htest_7.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.13771713041177 | -17.137717129999999 | 0 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | QS/regtest-hirshfeld/htest_7.inp |
| QS/regtest-hirshfeld/htest_8.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.13771713041177 | -17.137717129999999 | 0 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | QS/regtest-hirshfeld/htest_8.inp |
| QS/regtest-hirshfeld/htest_9.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.13771713041177 | -17.137717129999999 | 0 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | -17.13771713 | QS/regtest-hirshfeld/htest_9.inp |
| QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -5.83598205931274 | -5.835982059 | 0 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | -5.835982059 | QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp |
| QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp | 1 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -5.19566047832476 | -5.1956604779999997 | 0 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | -5.195660478 | QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp |
| QS/regtest-hole-funct/CH_GV09_1.0.inp | 1 | 7.0e-10 | 0.0e+00 | 7.0e+04 | -4.4330776072512998 | -4.4330776070000004 | 0 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | -4.433077607 | QS/regtest-hole-funct/CH_GV09_1.0.inp |
| QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp | 1 | 7.0e-11 | 0.0e+00 | 7.0e+03 | -4.41421605729251 | -4.414216057 | 0 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | -4.414216057 | QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp |
| QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -4.53250307835148 | -4.5325030780000004 | 0 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | -4.532503078 | QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp |
| QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -16.82229710762995 | -16.822297110000001 | 0 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | -16.82229711 | QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp |
| QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -13.79372850057247 | -13.7937285 | 0 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | -13.7937285 | QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp |
| QS/regtest-hole-funct/H2O_GV09_1.0.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -13.36025091212545 | -13.36025091 | 0 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | -13.36025091 | QS/regtest-hole-funct/H2O_GV09_1.0.inp |
| QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -13.38058290241284 | -13.3805829 | 0 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | -13.3805829 | QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp |
| QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -13.36240854822981 | -13.36240855 | 0 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | -13.36240855 | QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp |
| QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -76.37338940401885 | -76.373389399999994 | 0 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp | ||
| QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -75.90482120088629 | -75.904821200000001 | 0 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | -75.9048212 | QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp | ||
| QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -76.33558053104207 | -76.335580530000001 | 0 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | -76.33558053 | QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp | ||
| QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -76.31995335312706 | -76.319953350000006 | 0 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp | ||
| QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -39.83352464728438 | -39.833524650000001 | 0 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | -39.83352465 | QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp | ||
| QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -39.50416074421513 | -39.504160740000003 | 0 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | -39.50416074 | QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp | ||
| QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -39.82374963535707 | -39.823749640000003 | 0 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | -39.82374964 | QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp | ||
| QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -39.78004291303353 | -39.780042909999999 | 0 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | -39.78004291 | QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp | ||
| QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -76.41035426581173 | -76.410354269999999 | 0 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp | ||
| QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp | 1 | 9.0e-13 | 0.0e+00 | 9.0e+01 | -128.91384797313992 | -128.913848 | 0 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | -128.913848 | QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp | ||
| QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp | 1 | 9.0e-13 | 0.0e+00 | 9.0e+01 | -128.80112152310457 | -128.80112149999999 | 0 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | -128.8011215 | QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp | ||
| QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -39.78495160223501 | -39.784951599999999 | 0 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | -39.7849516 | QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp | ||
| QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -76.37338940401885 | -76.373389399999994 | 0 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | -76.3733894 | QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp | ||
| QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -76.31995335312706 | -76.319953350000006 | 0 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | -76.31995335 | QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp | ||
| QS/regtest-hybrid-3/Li-hybrid-MCY3.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -7.4632360271294296 | -7.4632360269999998 | 0 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | -7.463236027 | QS/regtest-hybrid-3/Li-hybrid-MCY3.inp | ||
| QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp | 1 | 3.0e-08 | 0.0e+00 | 3.0e+06 | -7.4460773270220502 | -7.4460773270000002 | 0 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | -7.446077327 | QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp | ||
| QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp | 1 | 3.0e-12 | 0.0e+00 | 3.0e+02 | -128.86159937473883 | -128.86159939999999 | 0 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | -128.8615994 | QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp | ||
| QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -128.87260245488937 | -128.8726025 | 0 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | -128.8726025 | QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp | ||
| QS/regtest-hybrid-4/CH3-PBE0_TC.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -7.34351803811805 | -7.343518038 | 0 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | -7.343518038 | QS/regtest-hybrid-4/CH3-PBE0_TC.inp | ||
| QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -7.35848767039026 | -7.3584876699999997 | 0 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | -7.35848767 | QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp | ||
| QS/regtest-hybrid-4/CH4-PBE0_TC.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -7.94392207394980 | -7.9439220739999996 | 0 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | -7.943922074 | QS/regtest-hybrid-4/CH4-PBE0_TC.inp | ||
| QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -7.96099821193431 | -7.9609982119999998 | 0 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | -7.960998212 | QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp | ||
| QS/regtest-hybrid-4/H2_PW_HFX.inp | 22 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.7221763379 | -0.72217633790000002 | 0 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | -0.7221763379 | QS/regtest-hybrid-4/H2_PW_HFX.inp | ||
| QS/regtest-hybrid-4/Ne-periodic-shortrange.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -772.98184640121008 | -772.98184639999999 | 0 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | -772.9818464 | QS/regtest-hybrid-4/Ne-periodic-shortrange.inp | ||
| QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -128.87196715853946 | -128.8719672 | 0 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | -128.8719672 | QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp | ||
| QS/regtest-hybrid-4/wB97X-V.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -1.11098988553847 | -1.110989886 | 0 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | -1.110989886 | QS/regtest-hybrid-4/wB97X-V.inp | ||
| QS/regtest-kg/H2-libxc-diag.inp | 11 | 4.0e-07 | 1.9e-07 | 2.1e+00 | -3.0453523116522888 | -3.0453530639999999 | 0 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045352492 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | QS/regtest-kg/H2-libxc-diag.inp | |
| QS/regtest-kg/H2-libxc-ot.inp | 11 | 4.0e-07 | 1.9e-07 | 2.1e+00 | -3.0453523114395449 | -3.0453530639999999 | 0 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045352492 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | QS/regtest-kg/H2-libxc-ot.inp | |
| QS/regtest-kg/H2-libxc.inp | 11 | 4.0e-07 | 1.9e-07 | 2.1e+00 | -3.0453523116483912 | -3.0453530639999999 | 0 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045352492 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | -3.045353064 | QS/regtest-kg/H2-libxc.inp | |
| QS/regtest-kg/H2-none.inp | 11 | 7.0e-07 | 1.6e-07 | 4.4e+00 | -3.359680469888914 | -3.3596800839999998 | 0 | -3.359680084 | -3.359680161 | -3.359679863 | -3.35967986 | -3.35968007 | -3.359680062 | -3.359679848 | -3.359680158 | -3.359680158 | -3.359680164 | -3.359679782 | -3.359680377 | -3.359680379 | -3.359679776 | -3.359679854 | -3.359679854 | -3.359679554 | -3.359680159 | -3.359679562 | -3.359680072 | -3.359680165 | -3.359680469 | -3.359680148 | -3.359680185 | -3.359680169 | -3.359679848 | QS/regtest-kg/H2-none.inp | |
| QS/regtest-kg/H2_H2O-kglri.inp | 11 | 3.0e-02 | 1.1e-08 | 2.7e+06 | -18.315742994162203 | -18.315743000000001 | 0 | -18.31574295 | -18.31574295 | -18.31574297 | -18.31574302 | -18.3157428 | -18.31574301 | -18.31574301 | -18.31574293 | -18.315743 | -18.31574296 | -18.31574295 | -18.31574299 | -18.31574302 | -18.31574304 | -18.31574304 | -18.31574311 | -18.31574305 | -18.31574293 | -18.315743 | -18.315743 | -18.31574299 | -18.31574308 | -18.315743 | -18.31574296 | -18.31574299 | -18.31574303 | QS/regtest-kg/H2_H2O-kglri.inp | |
| QS/regtest-kg/H2_H2O-lri.inp | 72 | 3.0e-02 | 6.5e-03 | 4.6e+00 | 0.00011458 | 0.00011458 | 0 | 0.00011458 | 0.00011458 | 0.00011385 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011383 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | 0.00011458 | QS/regtest-kg/H2_H2O-lri.inp | |
| QS/regtest-kg/H2_H2O-vdW.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -18.149003390914348 | -18.149003390000001 | 0 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | -18.14900339 | QS/regtest-kg/H2_H2O-vdW.inp | |
| QS/regtest-kg/H2_H2O-xcLC.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -18.143825547885832 | -18.143825549999999 | 0 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | -18.14382555 | QS/regtest-kg/H2_H2O-xcLC.inp | |
| QS/regtest-kg/H2_H2O-xcLLP.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -18.143534964747040 | -18.143534970000001 | 0 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | -18.14353497 | QS/regtest-kg/H2_H2O-xcLLP.inp | |
| QS/regtest-kg/H2_H2O-xcPW86.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -18.143043340247019 | -18.143043339999998 | 0 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | -18.14304334 | QS/regtest-kg/H2_H2O-xcPW86.inp | |
| QS/regtest-kg/H2_H2O-xcPW91.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -18.142668216945395 | -18.142668220000001 | 0 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | -18.14266822 | QS/regtest-kg/H2_H2O-xcPW91.inp | |
| QS/regtest-kg/H2_H2O-xcT92.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -18.143724634599963 | -18.143724639999999 | 0 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | -18.14372464 | QS/regtest-kg/H2_H2O-xcT92.inp | |
| QS/regtest-kg/H2_H2O_ks.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -18.130229622911152 | -18.130229620000001 | 0 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | -18.13022962 | QS/regtest-kg/H2_H2O_ks.inp | |
| QS/regtest-kg/H2_H2O_lsks.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -18.130225854904928 | -18.130225859999999 | 0 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | -18.13022586 | QS/regtest-kg/H2_H2O_lsks.inp | |
| QS/regtest-kg/H2_KG-1.inp | 11 | 7.0e-07 | 0.0e+00 | 7.0e+07 | -3.0857150864890102 | -3.0857150870000001 | 0 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | -3.085715087 | QS/regtest-kg/H2_KG-1.inp | |
| QS/regtest-kg/H2_KG-2.inp | 11 | 1.0e-06 | 1.4e-07 | 7.2e+00 | -3.2269982118329681 | -3.2269982050000001 | 0 | -3.226998192 | -3.226998192 | -3.226998405 | -3.22699819 | -3.226998415 | -3.226998207 | -3.226998182 | -3.226998409 | -3.226998198 | -3.226998651 | -3.226998424 | -3.226998639 | -3.226998195 | -3.22699796 | -3.226998411 | -3.22699796 | -3.226998411 | -3.226998425 | -3.226998641 | -3.226998205 | -3.226998189 | -3.226998196 | -3.226998193 | -3.226998202 | -3.226998642 | -3.226998187 | QS/regtest-kg/H2_KG-2.inp | |
| QS/regtest-kg/H2_MD-2.inp | 11 | 7.0e-07 | 2.1e-07 | 3.3e+00 | -3.1548873963582911 | -3.1548871840000001 | 0 | -3.154887172 | -3.154887415 | -3.154887405 | -3.15488761 | -3.154887399 | -3.154887173 | -3.154887395 | -3.154887184 | -3.154886942 | -3.154887177 | -3.154887158 | -3.15488718 | -3.154887636 | -3.154887169 | -3.154887402 | -3.15488785 | -3.154886947 | -3.154886953 | -3.154887389 | -3.154887168 | -3.154887398 | -3.154887187 | -3.15488718 | -3.154887172 | -3.154887183 | -3.154887621 | QS/regtest-kg/H2_MD-2.inp | |
| QS/regtest-kg/H2_MD-3.inp | 11 | 7.0e-07 | 4.6e-07 | 1.5e+00 | -2.1282196550651968 | -2.1282196679999998 | 0 | -2.128219672 | -2.128219671 | -2.128219668 | -2.128219433 | -2.128219668 | -2.128219415 | -2.128219668 | -2.128219671 | -2.128219668 | -2.128219668 | -2.128219668 | -2.128219668 | -2.128219412 | -2.128219668 | -2.128218692 | -2.128219665 | -2.128219415 | -2.128219671 | -2.128219668 | -2.128219412 | -2.128219672 | -2.128219668 | -2.128219668 | -2.128219662 | -2.128219442 | -2.128219668 | QS/regtest-kg/H2_MD-3.inp | |
| QS/regtest-kg/H2_MD.inp | 11 | 7.0e-07 | 2.2e-07 | 3.2e+00 | -3.154884771619098 | -3.1548845509999999 | 0 | -3.15488454 | -3.154884541 | -3.154884544 | -3.154884551 | -3.154884544 | -3.154884541 | -3.154884994 | -3.15488454 | -3.154885222 | -3.154884772 | -3.154884544 | -3.15488524 | -3.154884776 | -3.154884346 | -3.154884316 | -3.154884553 | -3.15488477 | -3.154884539 | -3.154884777 | -3.15488454 | -3.154884776 | -3.154884333 | -3.154885016 | -3.154885229 | -3.154884769 | -3.154884557 | QS/regtest-kg/H2_MD.inp | |
| QS/regtest-kg/geo-phase-1.inp | 11 | 5.0e-07 | 2.4e-07 | 2.1e+00 | -2.229629661035424 | -2.2296296610000002 | 0 | -2.229629395 | -2.229629661 | -2.229629395 | -2.229629662 | -2.229629395 | -2.22962966 | -2.229629661 | -2.22962966 | -2.229629661 | -2.229629661 | -2.229629395 | -2.229629394 | -2.22962913 | -2.229629927 | -2.229629661 | -2.229629661 | -2.229629661 | -2.229629129 | -2.229629395 | -2.229629926 | -2.229629395 | -2.22962966 | -2.229629661 | -2.22962913 | -2.229629661 | -2.229629927 | QS/regtest-kg/geo-phase-1.inp | |
| QS/regtest-kind/CH2O_upf.inp | 1 | 5.0e-05 | 1.8e-06 | 2.8e+01 | -22.74205305294306 | -22.742021909999998 | 0 | -22.74203192 | -22.74203192 | -22.74202238 | -22.74200742 | -22.74201575 | -22.74200742 | -22.74203288 | -22.74198101 | -22.74198419 | -22.74198419 | -22.74198419 | -22.74205782 | -22.74200742 | -22.74205629 | -22.74203288 | -22.7420203 | -22.74202721 | -22.7420228 | -22.74202345 | -22.74202382 | -22.74203359 | -22.74203359 | -22.74201511 | -22.74202191 | -22.74201575 | -22.74201094 | -22.74202056 | QS/regtest-kind/CH2O_upf.inp |
| QS/regtest-kind/H2O_upf.inp | 1 | 5.0e-05 | 1.3e-06 | 3.8e+01 | -17.11484046900296 | -17.11482157 | 0 | -17.11482157 | -17.11482157 | -17.11482861 | -17.11482253 | -17.11481807 | -17.11482253 | -17.11482223 | -17.11481052 | -17.11480905 | -17.11480905 | -17.11480905 | -17.11484391 | -17.11482253 | -17.11483932 | -17.11482223 | -17.11482126 | -17.11482317 | -17.11482042 | -17.11482056 | -17.11482099 | -17.11482304 | -17.11482304 | -17.11482483 | -17.1148091 | -17.11481816 | -17.11481868 | -17.11482302 | QS/regtest-kind/H2O_upf.inp |
| QS/regtest-kind/H2_upf.inp | 1 | 1.0e-06 | 2.7e-07 | 3.7e+00 | -1.13501864985782 | -1.135018646 | 0 | -1.135018644 | -1.135018644 | -1.135018645 | -1.135018627 | -1.135018649 | -1.135018627 | -1.135018646 | -1.135018337 | -1.135018674 | -1.135018674 | -1.135018674 | -1.135018653 | -1.135018627 | -1.135018656 | -1.135018646 | -1.135018656 | -1.135018644 | -1.135018633 | -1.135018647 | -1.135018638 | -1.135018657 | -1.135018657 | -1.135018657 | -1.135018793 | -1.135018535 | -1.135018639 | -1.135018656 | QS/regtest-kind/H2_upf.inp |
| QS/regtest-kind/ch2o_1.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -22.56644338703015 | -22.56644339 | 0 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | QS/regtest-kind/ch2o_1.inp |
| QS/regtest-kind/ch2o_2.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -22.56644338703015 | -22.56644339 | 0 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | QS/regtest-kind/ch2o_2.inp |
| QS/regtest-kind/ch2o_3.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -59.93603129436690 | -59.936031290000003 | 0 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | QS/regtest-kind/ch2o_3.inp |
| QS/regtest-kind/ch2o_4.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -59.93603129436690 | -59.936031290000003 | 0 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | QS/regtest-kind/ch2o_4.inp |
| QS/regtest-kind/ch2o_5.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -22.56644338703015 | -22.56644339 | 0 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | QS/regtest-kind/ch2o_5.inp |
| QS/regtest-kind/ch2o_6.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -59.93603129436690 | -59.936031290000003 | 0 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | -59.93603129 | QS/regtest-kind/ch2o_6.inp |
| QS/regtest-kind/ch2o_7.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -22.56644338703015 | -22.56644339 | 0 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | QS/regtest-kind/ch2o_7.inp |
| QS/regtest-kind/ch2o_8.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -22.56644338703015 | -22.56644339 | 0 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | QS/regtest-kind/ch2o_8.inp |
| QS/regtest-kind/ch2o_9.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -22.56644338703015 | -22.56644339 | 0 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | -22.56644339 | QS/regtest-kind/ch2o_9.inp |
| QS/regtest-kp-1/c_1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -45.10384660417728 | -45.103846599999997 | 0 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | -45.1038466 | QS/regtest-kp-1/c_1.inp | ||
| QS/regtest-kp-1/c_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -45.68042106170509 | -45.68042106 | 0 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | -45.68042106 | QS/regtest-kp-1/c_2.inp | ||
| QS/regtest-kp-1/c_3.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -45.66762356227670 | -45.667623560000003 | 0 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | QS/regtest-kp-1/c_3.inp | ||
| QS/regtest-kp-1/c_4.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -45.66762356227670 | -45.667623560000003 | 0 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | -45.66762356 | QS/regtest-kp-1/c_4.inp | ||
| QS/regtest-kp-1/c_5.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -46.02680478900018 | -46.02680479 | 0 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | -46.02680479 | QS/regtest-kp-1/c_5.inp | ||
| QS/regtest-kp-1/c_6.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -45.65758013574263 | -45.65758014 | 0 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | -45.65758014 | QS/regtest-kp-1/c_6.inp | ||
| QS/regtest-kp-1/c_dos.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -45.65703654036614 | -45.65703654 | 0 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | -45.65703654 | QS/regtest-kp-1/c_dos.inp | ||
| QS/regtest-kp-1/c_gapw.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -302.06260708591526 | -302.06260709999998 | 0 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | -302.0626071 | QS/regtest-kp-1/c_gapw.inp | ||
| QS/regtest-kp-1/c_gapwxc.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -45.66746891467081 | -45.667468909999997 | 0 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | -45.66746891 | QS/regtest-kp-1/c_gapwxc.inp | ||
| QS/regtest-kp-1/cn_1.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -49.27303752713806 | -49.273037530000003 | 0 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | -49.27303753 | QS/regtest-kp-1/cn_1.inp | ||
| QS/regtest-kp-2/Al_1_4.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -8.27931596571888 | -8.2793159660000004 | 0 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | -8.279315966 | QS/regtest-kp-2/Al_1_4.inp | ||
| QS/regtest-kp-2/Ar_2.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1055.79170847275986 | -1055.791708 | 0 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | -1055.791708 | QS/regtest-kp-2/Ar_2.inp | ||
| QS/regtest-kp-2/Ar_3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1055.30526447136890 | -1055.3052640000001 | 0 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | -1055.305264 | QS/regtest-kp-2/Ar_3.inp | ||
| QS/regtest-kp-2/C_band1.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -45.08915810850318 | -45.08915811 | 0 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | QS/regtest-kp-2/C_band1.inp | ||
| QS/regtest-kp-2/C_band2.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -45.08915810850318 | -45.08915811 | 0 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | -45.08915811 | QS/regtest-kp-2/C_band2.inp | ||
| QS/regtest-kp-2/C_band3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -45.08903830920785 | -45.089038309999999 | 0 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | -45.08903831 | QS/regtest-kp-2/C_band3.inp | ||
| QS/regtest-kp-2/C_bs.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11.26359819446578 | -11.26359819 | 0 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | -11.26359819 | QS/regtest-kp-2/C_bs.inp | ||
| QS/regtest-kp-2/cc1.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -45.64761389790363 | -45.647613900000003 | 0 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | -45.6476139 | QS/regtest-kp-2/cc1.inp | ||
| QS/regtest-kp-2/cc2.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -46.03625569798420 | -46.036255699999998 | 0 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | -46.0362557 | QS/regtest-kp-2/cc2.inp | ||
| QS/regtest-kp-2/cc2_lri.inp | 1 | 8.0e-10 | 1.8e-10 | 4.5e+00 | -55.63725190467995 | -55.637251910000003 | 0 | -55.63725191 | -55.63725191 | -55.63725192 | -55.63725191 | -55.63725191 | -55.63725191 | -55.63725191 | -55.63725192 | -55.63725192 | -55.63725192 | -55.63725192 | -55.6372519 | -55.6372519 | -55.63725191 | -55.63725191 | -55.63725191 | -55.6372519 | -55.63725191 | -55.63725191 | -55.63725191 | -55.63725192 | -55.63725191 | -55.63725191 | -55.63725191 | -55.63725191 | QS/regtest-kp-2/cc2_lri.inp | ||
| QS/regtest-kp-2/ccn1.inp | 69 | 1.0e-04 | 7.8e-06 | 1.3e+01 | 12.8455 | 12.845499999999999 | 0 | 12.8455 | 12.8455 | 12.8456 | 12.8455 | 12.8455 | 12.8455 | 12.8455 | 12.8455 | 12.8456 | 12.8455 | 12.8455 | 12.8455 | 12.8455 | 12.8455 | 12.8455 | 12.8455 | 12.8456 | 12.8455 | 12.8455 | 12.8455 | 12.8455 | 12.8455 | 12.8455 | 12.8456 | 12.8455 | QS/regtest-kp-2/ccn1.inp | ||
| QS/regtest-kp-2/ccn2.inp | 69 | 1.0e-04 | 7.8e-06 | 1.3e+01 | 12.8456 | 12.845599999999999 | 0 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8455 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | 12.8456 | QS/regtest-kp-2/ccn2.inp | ||
| QS/regtest-kp-2/ccn3.inp | 69 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 3.7586 | 3.7585999999999999 | 0 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | QS/regtest-kp-2/ccn3.inp | ||
| QS/regtest-kp-2/ccn4.inp | 69 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 3.7586 | 3.7585999999999999 | 0 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | 3.7586 | QS/regtest-kp-2/ccn4.inp | ||
| QS/regtest-kp-3/bn1.inp | 94 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 27 | 27 | 0 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | 27 | QS/regtest-kp-3/bn1.inp |
| QS/regtest-kp-3/cc1.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -45.38964266770495 | -45.389642670000001 | 0 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | -45.38964267 | QS/regtest-kp-3/cc1.inp |
| QS/regtest-kp-hfx-ri-2/LiH_gapw_stress.inp | 31 | 1.0e-08 | 2.3e-09 | 4.4e+00 | -2.20168679931E+00 | -2.2016868039999999 | 0 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686809 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | -2.201686804 | QS/regtest-kp-hfx-ri-2/LiH_gapw_stress.inp | ||
| QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -75.016281067533328 | -75.016281070000005 | 0 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | -75.01628107 | QS/regtest-kp-hfx-ri-2/diamond_gapw_tc.inp | ||
| QS/regtest-kp-hfx-ri-2/diamond_gpw_stress.inp | 31 | 1.0e-08 | 4.6e-09 | 2.2e+00 | -4.12844314823E-01 | -0.4128443148 | 0 | -0.4128443144 | -0.4128443144 | -0.4128443148 | -0.4128443148 | -0.4128443149 | -0.412844315 | -0.412844316 | -0.4128443152 | -0.4128443155 | -0.4128443151 | -0.4128443151 | -0.4128443144 | -0.4128443145 | -0.4128443136 | -0.4128443131 | -0.4128443136 | -0.4128443152 | -0.4128443129 | -0.4128443133 | -0.4128443135 | -0.412844315 | -0.4128443156 | -0.4128443146 | -0.412844315 | -0.4128443151 | QS/regtest-kp-hfx-ri-2/diamond_gpw_stress.inp | ||
| QS/regtest-kp-hfx-ri-2/hBN_gapw_ovlp.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -86.260185593662356 | -86.260185590000006 | 0 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | -86.26018559 | QS/regtest-kp-hfx-ri-2/hBN_gapw_ovlp.inp | ||
| QS/regtest-kp-hfx-ri-2/hBN_gpw_pbe0.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -8.628406066722894 | -8.6284060670000002 | 0 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | -8.628406067 | QS/regtest-kp-hfx-ri-2/hBN_gpw_pbe0.inp | ||
| QS/regtest-kp-hfx-ri-admm-2/LiH_gapw_pbex.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -7.795753992163080 | -7.7957539919999999 | 0 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | -7.795753992 | QS/regtest-kp-hfx-ri-admm-2/LiH_gapw_pbex.inp | ||
| QS/regtest-kp-hfx-ri-admm-2/LiH_gpw_none.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -5.388882599979748 | -5.3888825999999996 | 0 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | -5.3888826 | QS/regtest-kp-hfx-ri-admm-2/LiH_gpw_none.inp | ||
| QS/regtest-kp-hfx-ri-admm-2/diamond_admmp.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -7.517321453697281 | -7.5173214530000001 | 0 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | -7.517321453 | QS/regtest-kp-hfx-ri-admm-2/diamond_admmp.inp | ||
| QS/regtest-kp-hfx-ri-admm-2/diamond_admmq.inp | 31 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -8.80537706373E+00 | -8.805377086 | 0 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | -8.805377086 | QS/regtest-kp-hfx-ri-admm-2/diamond_admmq.inp | ||
| QS/regtest-kp-hfx-ri-admm-2/diamond_admms.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -75.916448645919573 | -75.916448650000007 | 0 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | -75.91644865 | QS/regtest-kp-hfx-ri-admm-2/diamond_admms.inp | ||
| QS/regtest-kp-hfx-ri-admm-2/hBN_gapw_lsd_stress.inp | 31 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -1.16617066781E+00 | -1.1661706650000001 | 0 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | -1.166170665 | QS/regtest-kp-hfx-ri-admm-2/hBN_gapw_lsd_stress.inp | ||
| QS/regtest-kp-hfx-ri-admm-2/hBN_gpw_pbe0.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -8.118837307488315 | -8.1188373069999997 | 0 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | -8.118837307 | QS/regtest-kp-hfx-ri-admm-2/hBN_gpw_pbe0.inp | ||
| QS/regtest-kp-hfx-ri-admm/LiH_gapw_pbex.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -7.646121340276992 | -7.6461213399999997 | 0 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | -7.64612134 | QS/regtest-kp-hfx-ri-admm/LiH_gapw_pbex.inp | ||
| QS/regtest-kp-hfx-ri-admm/LiH_gpw_none.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -6.189964615449504 | -6.1899646150000001 | 0 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | -6.189964615 | QS/regtest-kp-hfx-ri-admm/LiH_gpw_none.inp | ||
| QS/regtest-kp-hfx-ri-admm/diamond_admmp.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -9.597066989878867 | -9.5970669900000001 | 0 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | -9.59706699 | QS/regtest-kp-hfx-ri-admm/diamond_admmp.inp | ||
| QS/regtest-kp-hfx-ri-admm/diamond_admmq.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -10.061483261353713 | -10.061483259999999 | 0 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | -10.06148326 | QS/regtest-kp-hfx-ri-admm/diamond_admmq.inp | ||
| QS/regtest-kp-hfx-ri-admm/diamond_admms.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -79.262739163622967 | -79.262739159999995 | 0 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | -79.26273916 | QS/regtest-kp-hfx-ri-admm/diamond_admms.inp | ||
| QS/regtest-kp-hfx-ri-admm/hBN_gapw_lsd.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -12.026095275245570 | -12.02609528 | 0 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | -12.02609528 | QS/regtest-kp-hfx-ri-admm/hBN_gapw_lsd.inp | ||
| QS/regtest-kp-hfx-ri-admm/hBN_gpw_pbe0.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -11.419680658874068 | -11.419680659999999 | 0 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | -11.41968066 | QS/regtest-kp-hfx-ri-admm/hBN_gpw_pbe0.inp | ||
| QS/regtest-kp-hfx-ri/diamond_gapw_tc.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -75.317785150617567 | -75.317785150000006 | 0 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | -75.31778515 | QS/regtest-kp-hfx-ri/diamond_gapw_tc.inp | ||
| QS/regtest-kp-hfx-ri/diamond_gpw_extRI.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -8.128239211260716 | -8.1282392110000004 | 0 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | -8.128239211 | QS/regtest-kp-hfx-ri/diamond_gpw_extRI.inp | ||
| QS/regtest-kp-hfx-ri/hBN_gapw_ovlp.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -86.213599739489808 | -86.213599740000006 | 0 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | -86.21359974 | QS/regtest-kp-hfx-ri/hBN_gapw_ovlp.inp | ||
| QS/regtest-kp-hfx-ri/hBN_gapw_tc.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -77.588144157636464 | -77.588144159999999 | 0 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | -77.58814416 | QS/regtest-kp-hfx-ri/hBN_gapw_tc.inp | ||
| QS/regtest-kp-hfx-ri/hBN_gpw_pbe0.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -11.615352808149828 | -11.615352809999999 | 0 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | -11.61535281 | QS/regtest-kp-hfx-ri/hBN_gpw_pbe0.inp | ||
| QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -76.41035426581175 | -76.410354269999999 | 0 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp | ||
| QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -76.41035426581175 | -76.410354269999999 | 0 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | -76.41035427 | QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp | ||
| QS/regtest-libxc/H2O-hybrid-cam-lda0.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -76.47215215214956 | -76.472152149999999 | 0 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | -76.47215215 | QS/regtest-libxc/H2O-hybrid-cam-lda0.inp | ||
| QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -76.39611446074743 | -76.396114460000007 | 0 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | -76.39611446 | QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp | ||
| QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp | 1 | 3.0e-08 | 2.5e-08 | 1.2e+00 | -16.89949370057707 | -16.899493700000001 | 0 | -16.8994937 | -16.8994937 | -16.89949411 | -16.8994937 | -16.89949406 | -16.8994937 | -16.8994937 | -16.8994937 | -16.8994937 | -16.8994937 | -16.8994937 | -16.8994937 | -16.8994937 | -16.89949408 | -16.89949411 | -16.89949412 | -16.899494 | -16.89949399 | -16.8994937 | -16.8994937 | -16.89949411 | -16.8994937 | -16.89949382 | -16.8994937 | -16.89949403 | QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp | ||
| QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp | 1 | 4.0e-08 | 2.8e-08 | 1.4e+00 | -16.91942374633053 | -16.91942375 | 0 | -16.91942375 | -16.91942375 | -16.91942421 | -16.91942375 | -16.91942416 | -16.91942375 | -16.91942375 | -16.91942375 | -16.91942375 | -16.91942375 | -16.91942375 | -16.91942375 | -16.91942375 | -16.91942419 | -16.9194242 | -16.91942423 | -16.91942407 | -16.91942407 | -16.91942375 | -16.91942375 | -16.91942421 | -16.91942375 | -16.91942387 | -16.91942375 | -16.91942413 | QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp | ||
| QS/regtest-libxc/H2O-tpss_lsd.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -34.34060245665712 | -34.340602459999999 | 0 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | -34.34060246 | QS/regtest-libxc/H2O-tpss_lsd.inp | ||
| QS/regtest-libxc/H2O-tpssx_libxc.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -33.88300963208589 | -33.883009629999997 | 0 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | -33.88300963 | QS/regtest-libxc/H2O-tpssx_libxc.inp | ||
| QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.13289833455457 | -17.13289833 | 0 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp | ||
| QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -17.13289833455855 | -17.13289833 | 0 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | -17.13289833 | QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp | ||
| QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -17.23116251470402 | -17.231162510000001 | 0 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp | ||
| QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.23116251474715 | -17.231162510000001 | 0 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | -17.23116251 | QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp | ||
| QS/regtest-libxc/diamond_br89_libxc.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -11.06581270880638 | -11.065812709999999 | 0 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | -11.06581271 | QS/regtest-libxc/diamond_br89_libxc.inp | ||
| QS/regtest-libxc/diamond_br89_libxc_uks.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -11.06630465114328 | -11.066304649999999 | 0 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | -11.06630465 | QS/regtest-libxc/diamond_br89_libxc_uks.inp | ||
| QS/regtest-linearscaling/w3-filter-2.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -78.30555080313505 | -78.305550800000006 | 0 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | -78.3055508 | QS/regtest-linearscaling/w3-filter-2.inp |
| QS/regtest-linearscaling/w3-filter.inp | 1 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -51.14051793253244 | -51.140517930000001 | 0 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | -51.14051793 | QS/regtest-linearscaling/w3-filter.inp |
| QS/regtest-loc_powf/run.inp | 99 | 1.0e-02 | 1.8e-08 | 5.7e+05 | 94.0 | 94.874365549999993 | 0 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436722 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | 94.87436555 | QS/regtest-loc_powf/run.inp |
| QS/regtest-lrigpw-2/2H2O_dpa_1.inp | 1 | 5.0e-07 | 4.1e-07 | 1.2e+00 | -34.38600444246472 | -34.386002830000002 | 0 | -34.38600003 | -34.38600003 | -34.38600486 | -34.38600308 | -34.38600283 | -34.38600312 | -34.38600296 | -34.38599486 | -34.38599486 | -34.38599486 | -34.38599486 | -34.38600403 | -34.38600307 | -34.38600301 | -34.38600323 | -34.38600423 | -34.38600067 | -34.38600061 | -34.38598862 | -34.38598901 | -34.38599999 | -34.38600023 | -34.38600463 | -34.38600316 | -34.38599552 | -34.38600503 | -34.38600318 | QS/regtest-lrigpw-2/2H2O_dpa_1.inp |
| QS/regtest-lrigpw-2/2H2O_dpa_2.inp | 1 | 5.0e-07 | 4.2e-07 | 1.2e+00 | -34.38595551085087 | -34.385954269999999 | 0 | -34.38595131 | -34.38595131 | -34.38595599 | -34.38595429 | -34.38595427 | -34.38595443 | -34.38595446 | -34.38594602 | -34.38594602 | -34.38594602 | -34.38594602 | -34.38595527 | -34.3859543 | -34.38595437 | -34.38595432 | -34.38595533 | -34.3859519 | -34.3859516 | -34.38593977 | -34.38594011 | -34.38595133 | -34.38595145 | -34.38595607 | -34.38595444 | -34.38594682 | -34.38595629 | -34.3859546 | QS/regtest-lrigpw-2/2H2O_dpa_2.inp |
| QS/regtest-lrigpw-2/2H2O_dpa_3.inp | 1 | 5.0e-08 | 8.1e-09 | 6.1e+00 | -34.38555829255533 | -34.385558209999999 | 0 | -34.38555815 | -34.38555815 | -34.38555809 | -34.38555817 | -34.38555816 | -34.38555827 | -34.38555843 | -34.38555849 | -34.38555849 | -34.38555849 | -34.38555849 | -34.38555828 | -34.38555817 | -34.38555812 | -34.38555823 | -34.38555801 | -34.38555833 | -34.38555843 | -34.38555837 | -34.38555808 | -34.38555806 | -34.38555795 | -34.38555821 | -34.38555812 | -34.38555824 | -34.38555794 | -34.38555833 | QS/regtest-lrigpw-2/2H2O_dpa_3.inp |
| QS/regtest-lrigpw-2/2H2O_dpa_4.inp | 1 | 5.0e-08 | 1.3e-08 | 3.8e+00 | -34.32111657805251 | -34.321116609999997 | 0 | -34.32111662 | -34.32111673 | -34.3211169 | -34.32111641 | -34.32111673 | -34.32111641 | -34.32111634 | -34.32111661 | -34.32111659 | -34.32111654 | -34.3211166 | -34.32111678 | -34.3211164 | -34.32111626 | -34.32111639 | -34.32111682 | -34.32111696 | -34.32111616 | -34.32111646 | -34.3211164 | -34.32111672 | -34.32111666 | -34.32111694 | -34.32111635 | -34.32111661 | -34.32111669 | -34.32111688 | QS/regtest-lrigpw-2/2H2O_dpa_4.inp |
| QS/regtest-lrigpw-2/2H2O_dpa_5.inp | 1 | 5.0e-08 | 1.1e-08 | 4.5e+00 | -34.38555820284390 | -34.385558269999997 | 0 | -34.38555815 | -34.38555815 | -34.38555833 | -34.38555834 | -34.38555796 | -34.38555834 | -34.38555826 | -34.38555842 | -34.38555842 | -34.38555842 | -34.38555842 | -34.38555817 | -34.38555827 | -34.38555838 | -34.38555829 | -34.38555812 | -34.38555833 | -34.38555829 | -34.38555818 | -34.3855581 | -34.38555812 | -34.38555806 | -34.38555816 | -34.38555825 | -34.38555839 | -34.38555789 | -34.38555846 | QS/regtest-lrigpw-2/2H2O_dpa_5.inp |
| QS/regtest-lrigpw-2/2H2O_dpa_6.inp | 1 | 5.0e-08 | 1.0e-08 | 4.9e+00 | -34.32111650834393 | -34.321116519999997 | 0 | -34.32111662 | -34.32111668 | -34.3211167 | -34.32111637 | -34.32111659 | -34.32111629 | -34.32111624 | -34.32111651 | -34.32111652 | -34.3211165 | -34.32111658 | -34.32111682 | -34.32111641 | -34.32111635 | -34.32111625 | -34.32111651 | -34.32111687 | -34.32111652 | -34.32111623 | -34.32111641 | -34.32111678 | -34.32111672 | -34.32111681 | -34.32111641 | -34.3211166 | -34.3211166 | -34.32111683 | QS/regtest-lrigpw-2/2H2O_dpa_6.inp |
| QS/regtest-lrigpw/H2He_tz2p_lri.inp | 1 | 6.0e-11 | 0.0e+00 | 6.0e+03 | -3.85505731292736 | -3.8550573130000001 | 0 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | -3.855057313 | QS/regtest-lrigpw/H2He_tz2p_lri.inp |
| QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -17.14529622380567 | -17.145296219999999 | 0 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | -17.14529622 | QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp |
| QS/regtest-lrigpw/H2O_lri_molopt.inp | 1 | 1.0e-07 | 5.5e-08 | 1.8e+00 | -17.16069016913325 | -17.160690039999999 | 0 | -17.1606899 | -17.1606899 | -17.16069039 | -17.16069016 | -17.16069007 | -17.16069011 | -17.16069015 | -17.16068973 | -17.16068973 | -17.16068973 | -17.16068973 | -17.1606902 | -17.16069013 | -17.1606901 | -17.16069023 | -17.16069008 | -17.16068984 | -17.16068983 | -17.16068909 | -17.1606891 | -17.1606899 | -17.1606899 | -17.16069031 | -17.16069019 | -17.1606896 | -17.16069034 | -17.16069004 | QS/regtest-lrigpw/H2O_lri_molopt.inp |
| QS/regtest-lrigpw/H2O_lri_ppl.inp | 72 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 0.00096169 | 0.00096168999999999996 | 0 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | 0.00096169 | QS/regtest-lrigpw/H2O_lri_ppl.inp |
| QS/regtest-lrigpw/H2O_lri_shg.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -10.25090613732518 | -10.25090614 | 0 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | -10.25090614 | QS/regtest-lrigpw/H2O_lri_shg.inp |
| QS/regtest-lrigpw/H2O_lri_stress.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -17.14960221355828 | -17.149602210000001 | 0 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | -17.14960221 | QS/regtest-lrigpw/H2O_lri_stress.inp |
| QS/regtest-lrigpw/H2_tz2p_lri_diag.inp | 1 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -1.05776908391943 | -1.057769084 | 0 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | -1.057769084 | QS/regtest-lrigpw/H2_tz2p_lri_diag.inp |
| QS/regtest-lrigpw/H2_tz2p_lri_ot.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -1.10263848158573 | -1.1026384819999999 | 0 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | -1.102638482 | QS/regtest-lrigpw/H2_tz2p_lri_ot.inp |
| QS/regtest-lrigpw/O2_opt_lribas.inp | 46 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0001055025 | 0.0001055025 | 0 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | 0.0001055025 | QS/regtest-lrigpw/O2_opt_lribas.inp |
| QS/regtest-lrigpw/O2_opt_lribas_contract.inp | 46 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.0107132670 | 0.010713267 | 0 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | 0.010713267 | QS/regtest-lrigpw/O2_opt_lribas_contract.inp |
| QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp | 1 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -21.07372556817139 | -21.073725570000001 | 0 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | -21.07372557 | QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp |
| QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp | 67 | 2.0e-11 | 0.0e+00 | 2.0e+03 | 0.05293807927656 | 0.052938079280000001 | 0 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | 0.05293807928 | QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp |
| QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.0890598734 | -17.08905987 | 0 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | -17.08905987 | QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp |
| QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.0890686606 | -17.089068659999999 | 0 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp |
| QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp | 1 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -17.0889404255 | -17.088940430000001 | 0 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | -17.08894043 | QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp |
| QS/regtest-ls-rtp/H2O-ls-emd-ngs.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.02550719537816 | -17.0255072 | 0 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | -17.0255072 | QS/regtest-ls-rtp/H2O-ls-emd-ngs.inp |
| QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.0890686606 | -17.089068659999999 | 0 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp |
| QS/regtest-ls-rtp/H2O-ls-emd.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.0890686606 | -17.089068659999999 | 0 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | -17.08906866 | QS/regtest-ls-rtp/H2O-ls-emd.inp |
| QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.08907706662020 | -17.089077069999998 | 0 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | -17.08907707 | QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp |
| QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -17.08907732641316 | -17.089077329999999 | 0 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp |
| QS/regtest-ls-rtp/H2O-ls-rtp.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -17.08907732641316 | -17.089077329999999 | 0 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | -17.08907733 | QS/regtest-ls-rtp/H2O-ls-rtp.inp |
| QS/regtest-ls-rtp/H2plus-ls-rtp.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -0.52809706445746 | -0.52809706450000005 | 0 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | -0.5280970645 | QS/regtest-ls-rtp/H2plus-ls-rtp.inp |
| QS/regtest-ls-rtp/H2plus-ls-rtp2.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -0.53624161700164 | -0.53624161699999995 | 0 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | -0.536241617 | QS/regtest-ls-rtp/H2plus-ls-rtp2.inp |
| QS/regtest-ls-rtp/emd-KG.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -18.11820168769549 | -18.118201689999999 | 0 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | -18.11820169 | QS/regtest-ls-rtp/emd-KG.inp |
| QS/regtest-lsroks/O2.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -31.38777641185785 | -31.387776410000001 | 0 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | QS/regtest-lsroks/O2.inp | ||
| QS/regtest-lsroks/O2_loc_wan_jac.inp | 99 | 1.0e-10 | 0.0e+00 | 1.0e+04 | 13.2816505274 | 13.28165053 | 0 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | 13.28165053 | QS/regtest-lsroks/O2_loc_wan_jac.inp | ||
| QS/regtest-lsroks/O2_mo_cubes.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -31.387776411857825 | -31.387776410000001 | 0 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | -31.38777641 | QS/regtest-lsroks/O2_mo_cubes.inp | ||
| QS/regtest-lsroks/O2_pbe0.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -31.93896892726076 | -31.938968930000001 | 0 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | -31.93896893 | QS/regtest-lsroks/O2_pbe0.inp | ||
| QS/regtest-lsroks/ch2o_hf.inp | 1 | 2.0e-08 | 9.1e-10 | 2.2e+01 | -22.0854638839 | -22.085463879999999 | 0 | -22.08546388 | -22.08546388 | -22.08546389 | -22.08546388 | -22.08546386 | -22.08546388 | -22.08546388 | -22.08546388 | -22.08546388 | -22.08546388 | -22.08546388 | -22.08546388 | -22.08546388 | -22.08546389 | -22.08546386 | -22.08546388 | -22.08546386 | -22.08546388 | -22.08546388 | -22.08546388 | -22.08546389 | -22.08546388 | -22.08546386 | -22.08546388 | -22.08546386 | QS/regtest-lsroks/ch2o_hf.inp | ||
| QS/regtest-lsroks/ch2o_rs.inp | 1 | 2.0e-08 | 0.0e+00 | 2.0e+06 | -22.5843713873 | -22.584371390000001 | 0 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | -22.58437139 | QS/regtest-lsroks/ch2o_rs.inp | ||
| QS/regtest-lvlshift/c2h2-gpw-inverse.inp | 52 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.261219 | 0.26121899999999998 | 0 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | QS/regtest-lvlshift/c2h2-gpw-inverse.inp |
| QS/regtest-lvlshift/c2h2-gpw-off.inp | 52 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.261219 | 0.26121899999999998 | 0 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | QS/regtest-lvlshift/c2h2-gpw-off.inp |
| QS/regtest-lvlshift/c2h2-gpw-reduce.inp | 52 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.261219 | 0.26121899999999998 | 0 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | QS/regtest-lvlshift/c2h2-gpw-reduce.inp |
| QS/regtest-lvlshift/c2h2-gpw-restore.inp | 52 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.261219 | 0.26121899999999998 | 0 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | 0.261219 | QS/regtest-lvlshift/c2h2-gpw-restore.inp |
| QS/regtest-md-extrap/extrap-1-far.inp | 1 | 4.0e-07 | 2.1e-07 | 1.9e+00 | -34.037891375210037 | -34.037890689999998 | 0 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789772 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | -34.03789069 | QS/regtest-md-extrap/extrap-1-far.inp |
| QS/regtest-md-extrap/extrap-1.inp | 1 | 7.0e-08 | 3.4e-08 | 2.1e+00 | -34.297439482884457 | -34.297439220000001 | 0 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743805 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | -34.29743922 | QS/regtest-md-extrap/extrap-1.inp |
| QS/regtest-md-extrap/extrap-10-far.inp | 1 | 4.0e-07 | 2.1e-07 | 1.9e+00 | -34.037891355667090 | -34.037890670000003 | 0 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.0378977 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | QS/regtest-md-extrap/extrap-10-far.inp |
| QS/regtest-md-extrap/extrap-10.inp | 1 | 7.0e-08 | 3.4e-08 | 2.1e+00 | -34.297439732592210 | -34.29743947 | 0 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.2974383 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | QS/regtest-md-extrap/extrap-10.inp |
| QS/regtest-md-extrap/extrap-2-far.inp | 1 | 4.0e-07 | 2.1e-07 | 1.9e+00 | -34.037891355615457 | -34.037890670000003 | 0 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.0378977 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | QS/regtest-md-extrap/extrap-2-far.inp |
| QS/regtest-md-extrap/extrap-2.inp | 1 | 7.0e-08 | 3.4e-08 | 2.1e+00 | -34.297439732627240 | -34.29743947 | 0 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.2974383 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | QS/regtest-md-extrap/extrap-2.inp |
| QS/regtest-md-extrap/extrap-3-far.inp | 1 | 4.0e-07 | 2.1e-07 | 1.9e+00 | -34.037891355667090 | -34.037890670000003 | 0 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.0378977 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | QS/regtest-md-extrap/extrap-3-far.inp |
| QS/regtest-md-extrap/extrap-3.inp | 1 | 7.0e-08 | 3.4e-08 | 2.1e+00 | -34.297439732592210 | -34.29743947 | 0 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.2974383 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | QS/regtest-md-extrap/extrap-3.inp |
| QS/regtest-md-extrap/extrap-4-far.inp | 1 | 4.0e-07 | 2.1e-07 | 1.9e+00 | -34.037891355665508 | -34.037890670000003 | 0 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.0378977 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | QS/regtest-md-extrap/extrap-4-far.inp |
| QS/regtest-md-extrap/extrap-4.inp | 1 | 7.0e-08 | 3.4e-08 | 2.1e+00 | -34.297439623799605 | -34.297439619999999 | 0 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743845 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | -34.29743962 | QS/regtest-md-extrap/extrap-4.inp |
| QS/regtest-md-extrap/extrap-5-far.inp | 1 | 4.0e-07 | 2.1e-07 | 1.9e+00 | -34.037891355667090 | -34.037890670000003 | 0 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.0378977 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | QS/regtest-md-extrap/extrap-5-far.inp |
| QS/regtest-md-extrap/extrap-5.inp | 1 | 7.0e-08 | 3.4e-08 | 2.1e+00 | -34.297439732592210 | -34.29743947 | 0 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.2974383 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | -34.29743947 | QS/regtest-md-extrap/extrap-5.inp |
| QS/regtest-md-extrap/extrap-6-far.inp | 1 | 4.0e-07 | 2.1e-07 | 1.9e+00 | -34.037891239250060 | -34.037890560000001 | 0 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789759 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | -34.03789056 | QS/regtest-md-extrap/extrap-6-far.inp |
| QS/regtest-md-extrap/extrap-6.inp | 1 | 7.0e-08 | 3.4e-08 | 2.1e+00 | -34.297439966431330 | -34.297439699999998 | 0 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.29743853 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | -34.2974397 | QS/regtest-md-extrap/extrap-6.inp |
| QS/regtest-md-extrap/extrap-7-far.inp | 1 | 4.0e-07 | 2.1e-07 | 1.9e+00 | -34.037891330267698 | -34.037890650000001 | 0 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789768 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | -34.03789065 | QS/regtest-md-extrap/extrap-7-far.inp |
| QS/regtest-md-extrap/extrap-7.inp | 1 | 7.0e-08 | 3.4e-08 | 2.1e+00 | -34.297439359864754 | -34.297439359999998 | 0 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743819 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | -34.29743936 | QS/regtest-md-extrap/extrap-7.inp |
| QS/regtest-md-extrap/extrap-8-far.inp | 1 | 4.0e-07 | 2.1e-07 | 1.9e+00 | -34.037891355666268 | -34.037890670000003 | 0 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.0378977 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | -34.03789067 | QS/regtest-md-extrap/extrap-8-far.inp |
| QS/regtest-md-extrap/extrap-8.inp | 1 | 7.0e-08 | 3.4e-08 | 2.1e+00 | -34.297438185249540 | -34.29743792 | 0 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743675 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | -34.29743792 | QS/regtest-md-extrap/extrap-8.inp |
| QS/regtest-md-extrap/extrap-9-far.inp | 1 | 4.0e-07 | 2.1e-07 | 1.9e+00 | -34.037891566935699 | -34.037890879999999 | 0 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789791 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | -34.03789088 | QS/regtest-md-extrap/extrap-9-far.inp |
| QS/regtest-md-extrap/extrap-9.inp | 1 | 7.0e-08 | 3.4e-08 | 2.1e+00 | -34.297439690709957 | -34.297439429999997 | 0 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743826 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | -34.29743943 | QS/regtest-md-extrap/extrap-9.inp |
| QS/regtest-md-lgvregion/langevin_regions-1.inp | 1 | 4.0e-09 | 1.8e-09 | 2.3e+00 | -34.28350497029994 | -34.283504970000003 | 0 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350503 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | QS/regtest-md-lgvregion/langevin_regions-1.inp |
| QS/regtest-md-lgvregion/langevin_regions-2.inp | 1 | 9.0e-09 | 4.4e-09 | 2.1e+00 | -34.29678091854693 | -34.296780920000003 | 0 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678107 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | -34.29678092 | QS/regtest-md-lgvregion/langevin_regions-2.inp |
| QS/regtest-md-lgvregion/langevin_regions-3.inp | 1 | 4.0e-09 | 1.8e-09 | 2.3e+00 | -34.28350497029994 | -34.283504970000003 | 0 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350503 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | -34.28350497 | QS/regtest-md-lgvregion/langevin_regions-3.inp |
| QS/regtest-md-lgvregion/langevin_regions-4.inp | 1 | 9.0e-09 | 4.1e-09 | 2.2e+00 | -34.28727330165907 | -34.287273300000003 | 0 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.28727344 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | -34.2872733 | QS/regtest-md-lgvregion/langevin_regions-4.inp |
| QS/regtest-md-lgvregion/langevin_regions-5.inp | 1 | 9.0e-09 | 0.0e+00 | 9.0e+05 | -34.36743837327933 | -34.36743843 | 0 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | -34.36743843 | QS/regtest-md-lgvregion/langevin_regions-5.inp |
| QS/regtest-md-lgvregion/langevin_regions-6.inp | 1 | 9.0e-09 | 0.0e+00 | 9.0e+05 | -34.36335813030992 | -34.363358130000002 | 0 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | -34.36335813 | QS/regtest-md-lgvregion/langevin_regions-6.inp |
| QS/regtest-md-lgvregion/langevin_regions-7.inp | 1 | 9.0e-09 | 0.0e+00 | 9.0e+05 | -34.37404120268130 | -34.374041200000001 | 0 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | -34.3740412 | QS/regtest-md-lgvregion/langevin_regions-7.inp |
| QS/regtest-meta/H2O-IP-meta.inp | 2 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -0.171588390000E+02 | -17.158839 | 0 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | -17.158839 | QS/regtest-meta/H2O-IP-meta.inp |
| QS/regtest-meta/acid_water_meta.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -79.84585655596871 | -79.845856560000001 | 0 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | -79.84585656 | QS/regtest-meta/acid_water_meta.inp |
| QS/regtest-mom-1/h2o_pbe_gs.inp | 1 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -17.22362524406253 | -17.223625240000001 | 0 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | -17.22362524 | QS/regtest-mom-1/h2o_pbe_gs.inp |
| QS/regtest-mom-1/h2o_pbe_mom_s1.inp | 1 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -16.95846444424902 | -16.95846444 | 0 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | -16.95846444 | QS/regtest-mom-1/h2o_pbe_mom_s1.inp |
| QS/regtest-mom-1/h2o_pbe_mom_s2.inp | 1 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -16.85959056542186 | -16.859590570000002 | 0 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | -16.85959057 | QS/regtest-mom-1/h2o_pbe_mom_s2.inp |
| QS/regtest-mom-1/h2o_pbe_mom_s3.inp | 1 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -16.81975343064439 | -16.819753429999999 | 0 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | -16.81975343 | QS/regtest-mom-1/h2o_pbe_mom_s3.inp |
| QS/regtest-mom-1/h2o_pbe_mom_t2.inp | 1 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -16.87080862223539 | -16.870808619999998 | 0 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | -16.87080862 | QS/regtest-mom-1/h2o_pbe_mom_t2.inp |
| QS/regtest-mom-1/h2o_pbe_mom_t3.inp | 1 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -16.82720533369756 | -16.827205330000002 | 0 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | -16.82720533 | QS/regtest-mom-1/h2o_pbe_mom_t3.inp |
| QS/regtest-mom-1/h2o_pbe_t1.inp | 1 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -16.96729857609427 | -16.967298580000001 | 0 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | -16.96729858 | QS/regtest-mom-1/h2o_pbe_t1.inp |
| QS/regtest-mom-2/h2o_pbe0_admm-none_gs.inp | 1 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -17.24968568154571 | -17.249685679999999 | 0 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | -17.24968568 | QS/regtest-mom-2/h2o_pbe0_admm-none_gs.inp | ||
| QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s1.inp | 1 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -16.94939353581146 | -16.949393539999999 | 0 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | -16.94939354 | QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s1.inp | ||
| QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s2.inp | 1 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -16.86211842868142 | -16.862118429999999 | 0 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | -16.86211843 | QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s2.inp | ||
| QS/regtest-mom-2/h2o_pbe0_admm-none_mom_t2.inp | 1 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -16.87134031959955 | -16.871340320000002 | 0 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | -16.87134032 | QS/regtest-mom-2/h2o_pbe0_admm-none_mom_t2.inp | ||
| QS/regtest-mom-2/h2o_pbe0_admm-none_t1.inp | 1 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -16.96838171290687 | -16.968381709999999 | 0 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | -16.96838171 | QS/regtest-mom-2/h2o_pbe0_admm-none_t1.inp | ||
| QS/regtest-mp2-1/H2O-01.inp | 11 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -76.26303523501241 | -76.263035239999994 | 0 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | -76.26303524 | QS/regtest-mp2-1/H2O-01.inp | ||
| QS/regtest-mp2-1/Li.inp | 11 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -7.4428874636676667 | -7.442887464 | 0 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | -7.442887464 | QS/regtest-mp2-1/Li.inp | ||
| QS/regtest-mp2-2/H2O-02.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.157097357548857 | -17.157097360000002 | 0 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | -17.15709736 | QS/regtest-mp2-2/H2O-02.inp | ||
| QS/regtest-mp2-2/Ne2.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -257.6386916124826 | -257.63869160000002 | 0 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | -257.6386916 | QS/regtest-mp2-2/Ne2.inp | ||
| QS/regtest-mp2-3/CH3_GPW.inp | 11 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -7.299545357477856 | -7.2995453570000004 | 0 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | -7.299545357 | QS/regtest-mp2-3/CH3_GPW.inp | ||
| QS/regtest-mp2-3/H2O-03.inp | 11 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -17.156342200276399 | -17.156342200000001 | 0 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | -17.1563422 | QS/regtest-mp2-3/H2O-03.inp | ||
| QS/regtest-mp2-4/H2O_ADMM_MP2.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -17.098151921486696 | -17.098151919999999 | 0 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | -17.09815192 | QS/regtest-mp2-4/H2O_ADMM_MP2.inp | ||
| QS/regtest-mp2-4/H2O_NO_HFX.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.253519557463612 | -17.253519560000001 | 0 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | -17.25351956 | QS/regtest-mp2-4/H2O_NO_HFX.inp | ||
| QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -5.868029410906624 | -5.8680294110000002 | 0 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | -5.868029411 | QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp | ||
| QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.004795340787830 | -17.004795340000001 | 0 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | -17.00479534 | QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp | ||
| QS/regtest-mp2-admm-grad/CH_grad_admm.inp | 11 | 1.0e-08 | 5.1e-10 | 1.9e+01 | -5.847427828405277 | -5.8474278279999998 | 0 | -5.847427828 | -5.847427828 | -5.847427831 | -5.847427828 | -5.847427828 | -5.847427828 | -5.847427828 | -5.847427828 | -5.847427828 | -5.847427828 | -5.847427828 | -5.847427828 | -5.847427828 | -5.847427831 | -5.847427827 | -5.847427828 | -5.847427828 | -5.847427826 | -5.847427828 | -5.847427828 | -5.847427831 | -5.847427828 | -5.847427828 | -5.847427828 | -5.84742783 | QS/regtest-mp2-admm-grad/CH_grad_admm.inp | ||
| QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp | 11 | 1.0e-08 | 8.6e-10 | 1.2e+01 | -5.846828413331910 | -5.8468284129999999 | 0 | -5.846828413 | -5.846828413 | -5.846828415 | -5.846828413 | -5.846828411 | -5.846828413 | -5.846828413 | -5.846828413 | -5.846828413 | -5.846828413 | -5.846828413 | -5.846828413 | -5.846828413 | -5.846828416 | -5.846828411 | -5.846828412 | -5.846828413 | -5.846828408 | -5.846828413 | -5.846828413 | -5.846828415 | -5.846828413 | -5.846828413 | -5.846828413 | -5.846828414 | QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp | ||
| QS/regtest-mp2-admm-grad/H2O_grad_admm.inp | 11 | 1.0e-08 | 1.2e-09 | 8.4e+00 | -16.879772701908799 | -16.879772689999999 | 0 | -16.87977269 | -16.87977269 | -16.87977269 | -16.8797727 | -16.87977268 | -16.8797727 | -16.8797727 | -16.87977269 | -16.87977269 | -16.87977269 | -16.87977269 | -16.8797727 | -16.8797727 | -16.87977268 | -16.87977267 | -16.87977268 | -16.87977269 | -16.8797727 | -16.8797727 | -16.8797727 | -16.87977269 | -16.8797727 | -16.87977268 | -16.87977269 | -16.87977269 | QS/regtest-mp2-admm-grad/H2O_grad_admm.inp | ||
| QS/regtest-mp2-admm-grad/H2O_grad_admm_none.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -16.859419960981924 | -16.85941996 | 0 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | -16.85941996 | QS/regtest-mp2-admm-grad/H2O_grad_admm_none.inp | ||
| QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp | 31 | 1.0e-05 | 3.4e-08 | 2.9e+02 | -1.25961610835E+01 | -12.59616143 | 0 | -12.59616152 | -12.59616152 | -12.59616135 | -12.59616108 | -12.59616186 | -12.59616108 | -12.59616108 | -12.59616152 | -12.59616152 | -12.59616152 | -12.59616152 | -12.59616108 | -12.59616108 | -12.59616146 | -12.59616146 | -12.59616107 | -12.596161 | -12.59616169 | -12.59616108 | -12.59616108 | -12.59616135 | -12.59616108 | -12.59616146 | -12.59616152 | -12.59616143 | QS/regtest-mp2-admm-stress-numer/CH_grad_admm_numerical.inp | ||
| QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp | 31 | 1.0e-05 | 2.5e-08 | 4.0e+02 | 1.21339718776E+01 | 12.13397204 | 0 | 12.13397204 | 12.13397204 | 12.13397186 | 12.13397188 | 12.13397204 | 12.13397189 | 12.13397189 | 12.13397209 | 12.1339721 | 12.1339721 | 12.13397209 | 12.13397188 | 12.13397188 | 12.13397205 | 12.13397212 | 12.13397195 | 12.13397225 | 12.13397234 | 12.13397188 | 12.13397188 | 12.13397186 | 12.13397189 | 12.13397199 | 12.13397209 | 12.13397216 | QS/regtest-mp2-admm-stress-numer/H2O_grad_admm_numerical.inp | ||
| QS/regtest-mp2-admm-stress/CH_stress_admm.inp | 31 | 2.0e-05 | 1.0e-05 | 1.9e+00 | -3.52452919427E+00 | -3.5245280980000002 | 0 | -3.524527886 | -3.524527886 | -3.524493026 | -3.524529194 | -3.524493434 | -3.524529194 | -3.524529194 | -3.524528098 | -3.524528098 | -3.524528098 | -3.524528098 | -3.524529194 | -3.524529194 | -3.52452693 | -3.524494473 | -3.52449369 | -3.524528203 | -3.524491579 | -3.524529194 | -3.524529194 | -3.524493025 | -3.524529194 | -3.524526078 | -3.524528098 | -3.524491873 | QS/regtest-mp2-admm-stress/CH_stress_admm.inp | ||
| QS/regtest-mp2-admm-stress/CH_stress_admm_none.inp | 31 | 1.0e-05 | 1.6e-07 | 6.4e+01 | -3.60943676817E+00 | -3.6094373040000001 | 0 | -3.609437386 | -3.609437386 | -3.609437226 | -3.609436768 | -3.609437686 | -3.609436768 | -3.609436768 | -3.609437387 | -3.609437387 | -3.609437387 | -3.609437387 | -3.609436768 | -3.609436768 | -3.609437325 | -3.609437319 | -3.609436771 | -3.609436738 | -3.609437505 | -3.609436768 | -3.609436769 | -3.609437226 | -3.609436768 | -3.609437387 | -3.609437387 | -3.609437304 | QS/regtest-mp2-admm-stress/CH_stress_admm_none.inp | ||
| QS/regtest-mp2-admm-stress/H2O_stress_admm.inp | 31 | 1.0e-05 | 5.5e-09 | 1.8e+03 | -9.35745152260E+00 | -9.3574514719999993 | 0 | -9.357451468 | -9.357451468 | -9.357451487 | -9.357451523 | -9.357451471 | -9.357451523 | -9.357451523 | -9.357451468 | -9.357451468 | -9.357451468 | -9.357451468 | -9.357451523 | -9.357451523 | -9.357451448 | -9.357451472 | -9.35745147 | -9.357451477 | -9.357451472 | -9.357451523 | -9.357451523 | -9.357451487 | -9.357451523 | -9.357451469 | -9.357451468 | -9.357451479 | QS/regtest-mp2-admm-stress/H2O_stress_admm.inp | ||
| QS/regtest-mp2-admm-stress/H2O_stress_admm_none.inp | 31 | 1.0e-05 | 6.7e-09 | 1.5e+03 | -8.79381855793E+00 | -8.7938184990000003 | 0 | -8.793818495 | -8.793818495 | -8.793818511 | -8.793818558 | -8.793818494 | -8.793818558 | -8.793818558 | -8.793818495 | -8.793818495 | -8.793818495 | -8.793818495 | -8.793818558 | -8.793818558 | -8.793818472 | -8.793818499 | -8.793818493 | -8.793818501 | -8.793818498 | -8.793818558 | -8.793818558 | -8.793818511 | -8.793818558 | -8.793818492 | -8.793818495 | -8.793818502 | QS/regtest-mp2-admm-stress/H2O_stress_admm_none.inp | ||
| QS/regtest-mp2-block/CH3_block_mp2.inp | 11 | 3.0e-10 | 0.0e+00 | 3.0e+04 | -7.284101370683207 | -7.2841013710000002 | 0 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | QS/regtest-mp2-block/CH3_block_mp2.inp | ||||||||||
| QS/regtest-mp2-block/H2O_block_lr.inp | 11 | 3.0e-10 | 5.9e-10 | 5.1e-01 | -16.850610874885060 | -16.850610870000001 | 5 | -16.85061088 | -16.85061088 | -16.85061087 | -16.85061088 | -16.85061088 | -16.85061088 | -16.85061087 | -16.85061087 | -16.85061087 | -16.85061087 | -16.85061087 | -16.85061087 | -16.85061087 | -16.85061087 | -16.85061087 | -16.85061087 | -16.85061087 | QS/regtest-mp2-block/H2O_block_lr.inp | ||||||||||
| QS/regtest-mp2-block/H2O_block_mp2.inp | 11 | 7.0e-08 | 0.0e+00 | 7.0e+06 | -17.182557707513990 | -17.182557710000001 | 0 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | -17.18255771 | QS/regtest-mp2-block/H2O_block_mp2.inp | ||||||||||
| QS/regtest-mp2-block/H2O_block_mp2_grad.inp | 11 | 5.0e-08 | 8.8e-09 | 5.7e+00 | -16.990049367524886 | -16.990049370000001 | 0 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004922 | -16.99004937 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004937 | QS/regtest-mp2-block/H2O_block_mp2_grad.inp | ||||||||||
| QS/regtest-mp2-block/H2O_block_rpa.inp | 11 | 3.0e-10 | 0.0e+00 | 3.0e+04 | -17.145691221375799 | -17.14569122 | 0 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | QS/regtest-mp2-block/H2O_block_rpa.inp | ||||||||||
| QS/regtest-mp2-block/H2O_block_rpa_grad.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -17.504315036503410 | -17.504315040000002 | 0 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | -17.50431504 | QS/regtest-mp2-block/H2O_block_rpa_grad.inp | ||||||||||
| QS/regtest-mp2-block/H2O_block_sos_mp2_grad.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -17.129600930195657 | -17.129600929999999 | 0 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | -17.12960093 | QS/regtest-mp2-block/H2O_block_sos_mp2_grad.inp | ||||||||||
| QS/regtest-mp2-grad-1/H2O_grad_blksize.inp | 11 | 7.0e-08 | 8.8e-09 | 7.9e+00 | -16.990049367524882 | -16.990049370000001 | 0 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004922 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004937 | QS/regtest-mp2-grad-1/H2O_grad_blksize.inp | |||
| QS/regtest-mp2-grad-1/H2O_grad_gpw.inp | 11 | 7.0e-08 | 8.8e-09 | 7.9e+00 | -16.990049367524886 | -16.990049370000001 | 0 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004922 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004937 | QS/regtest-mp2-grad-1/H2O_grad_gpw.inp | |||
| QS/regtest-mp2-grad-1/H2O_grad_gpw_single_group.inp | 11 | 7.0e-08 | 8.8e-09 | 7.9e+00 | -16.990049367524886 | -16.990049370000001 | 0 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004922 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004937 | QS/regtest-mp2-grad-1/H2O_grad_gpw_single_group.inp | |||
| QS/regtest-mp2-grad-1/H2O_grad_mme.inp | 11 | 7.0e-09 | 3.6e-09 | 2.0e+00 | -16.766973117914596 | -16.766973060000002 | 0 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697312 | -16.76697312 | -16.76697312 | -16.76697312 | -16.76697312 | -16.76697312 | -16.76697312 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697306 | -16.76697306 | QS/regtest-mp2-grad-1/H2O_grad_mme.inp | |||
| QS/regtest-mp2-grad-1/H2O_grad_ri-hfx.inp | 11 | 7.0e-09 | 3.0e-09 | 2.3e+00 | -16.764370375058888 | -16.764370410000001 | 0 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437046 | -16.76437046 | -16.76437046 | -16.76437046 | -16.76437046 | -16.76437046 | -16.76437046 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437041 | -16.76437041 | QS/regtest-mp2-grad-1/H2O_grad_ri-hfx.inp | |||
| QS/regtest-mp2-grad-1/H2_H2_no_freeHFX.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -2.307432149680968 | -2.3074321499999999 | 0 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | -2.30743215 | QS/regtest-mp2-grad-1/H2_H2_no_freeHFX.inp | |||
| QS/regtest-mp2-grad-1/H2_MP2_debug.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -1.146241031776841 | -1.146241032 | 0 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | -1.146241032 | QS/regtest-mp2-grad-1/H2_MP2_debug.inp | |||
| QS/regtest-mp2-grad-1/HF_dipole.inp | 11 | 7.0e-08 | 0.0e+00 | 7.0e+06 | -24.660454660161033 | -24.660454659999999 | 0 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | -24.66045466 | QS/regtest-mp2-grad-1/HF_dipole.inp | |||
| QS/regtest-mp2-grad-2/CH_dyn_screen.inp | 11 | 2.0e-04 | 0.0e+00 | 2.0e+10 | -5.700357832727161 | -5.700357833 | 0 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | QS/regtest-mp2-grad-2/CH_dyn_screen.inp | ||
| QS/regtest-mp2-grad-2/CH_dyn_screen_single_group.inp | 11 | 2.0e-04 | 0.0e+00 | 2.0e+10 | -5.700357832727161 | -5.700357833 | 0 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | -5.700357833 | QS/regtest-mp2-grad-2/CH_dyn_screen_single_group.inp | ||
| QS/regtest-mp2-grad-2/H2O_MD_mme.inp | 11 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -17.056807583220188 | -17.056807580000001 | 0 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | -17.05680758 | QS/regtest-mp2-grad-2/H2O_MD_mme.inp | ||
| QS/regtest-mp2-grad-2/MOM_MP2_geoopt.inp | 11 | 4.0e-06 | 1.7e-07 | 2.4e+01 | -13.969417268095397 | -13.969414909999999 | 0 | -13.96941491 | -13.96941492 | -13.96941491 | -13.96941486 | -13.96941492 | -13.96941724 | -13.96941727 | -13.96941726 | -13.96941726 | -13.96941726 | -13.96941726 | -13.96941727 | -13.96941488 | -13.96941725 | -13.96941491 | -13.96941491 | -13.9694149 | -13.96941491 | -13.96941489 | -13.96941488 | -13.96941493 | -13.96941489 | -13.96941491 | -13.96941488 | -13.96941492 | QS/regtest-mp2-grad-2/MOM_MP2_geoopt.inp | ||
| QS/regtest-mp2-grad-2/O2_dyn.inp | 11 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -31.519148246527070 | -31.519148250000001 | 0 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | -31.51914825 | QS/regtest-mp2-grad-2/O2_dyn.inp | ||
| QS/regtest-mp2-grad-2/O2_dyn_mme.inp | 72 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.50585576 | 0.50585575999999999 | 0 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | 0.50585576 | QS/regtest-mp2-grad-2/O2_dyn_mme.inp | ||
| QS/regtest-mp2-grad-2/O2_dyn_ri-hfx.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -31.518511363027905 | -31.518511360000002 | 0 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | -31.51851136 | QS/regtest-mp2-grad-2/O2_dyn_ri-hfx.inp | ||
| QS/regtest-mp2-grad-solvers/H2O_grad_cg.inp | 11 | 8.0e-08 | 3.5e-09 | 2.3e+01 | -16.990049776121932 | -16.99004978 | 0 | -16.99004975 | -16.99004975 | -16.99004975 | -16.99004978 | -16.99004975 | -16.99004978 | -16.99004978 | -16.99004984 | -16.99004984 | -16.99004984 | -16.99004984 | -16.99004978 | -16.99004978 | -16.99004984 | -16.99004982 | -16.99004976 | -16.99004976 | -16.99004976 | -16.99004978 | -16.99004978 | -16.99004975 | -16.99004978 | -16.99004979 | -16.99004984 | -16.99004976 | QS/regtest-mp2-grad-solvers/H2O_grad_cg.inp | ||
| QS/regtest-mp2-grad-solvers/H2O_grad_cg_enforce.inp | 11 | 8.0e-08 | 3.5e-09 | 2.3e+01 | -16.990049776121932 | -16.99004978 | 0 | -16.99004975 | -16.99004975 | -16.99004975 | -16.99004978 | -16.99004975 | -16.99004978 | -16.99004978 | -16.99004984 | -16.99004984 | -16.99004984 | -16.99004984 | -16.99004978 | -16.99004978 | -16.99004984 | -16.99004982 | -16.99004976 | -16.99004976 | -16.99004976 | -16.99004978 | -16.99004978 | -16.99004975 | -16.99004978 | -16.99004979 | -16.99004984 | -16.99004976 | QS/regtest-mp2-grad-solvers/H2O_grad_cg_enforce.inp | ||
| QS/regtest-mp2-grad-solvers/H2O_grad_cg_recalc.inp | 11 | 7.0e-08 | 8.8e-09 | 7.9e+00 | -16.990049367524890 | -16.990049370000001 | 0 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004922 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004949 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004937 | QS/regtest-mp2-grad-solvers/H2O_grad_cg_recalc.inp | ||
| QS/regtest-mp2-grad-solvers/H2O_grad_pr.inp | 11 | 7.0e-08 | 1.3e-08 | 5.4e+00 | -16.990049239382305 | -16.990049240000001 | 0 | -16.99004924 | -16.99004924 | -16.99004915 | -16.99004924 | -16.99004924 | -16.99004924 | -16.99004924 | -16.9900491 | -16.9900491 | -16.9900491 | -16.9900491 | -16.99004924 | -16.99004924 | -16.99004915 | -16.99004902 | -16.99004916 | -16.99004924 | -16.99004924 | -16.99004924 | -16.99004924 | -16.99004915 | -16.99004924 | -16.99004924 | -16.9900491 | -16.99004924 | QS/regtest-mp2-grad-solvers/H2O_grad_pr.inp | ||
| QS/regtest-mp2-grad-solvers/H2O_grad_richardson.inp | 11 | 7.0e-08 | 2.9e-09 | 2.4e+01 | -16.990050849715541 | -16.990050849999999 | 0 | -16.99005085 | -16.99005085 | -16.99005085 | -16.99005085 | -16.9900508 | -16.99005085 | -16.99005085 | -16.99005082 | -16.99005082 | -16.99005082 | -16.99005082 | -16.99005085 | -16.99005085 | -16.99005086 | -16.99005083 | -16.99005086 | -16.99005086 | -16.99005086 | -16.99005085 | -16.99005085 | -16.99005085 | -16.99005085 | -16.99005086 | -16.99005082 | -16.99005086 | QS/regtest-mp2-grad-solvers/H2O_grad_richardson.inp | ||
| QS/regtest-mp2-grad-solvers/H2O_grad_sd.inp | 11 | 7.0e-08 | 5.9e-10 | 1.2e+02 | -16.990049436156660 | -16.990049429999999 | 0 | -16.99004943 | -16.99004943 | -16.99004943 | -16.99004944 | -16.99004943 | -16.99004944 | -16.99004944 | -16.99004943 | -16.99004943 | -16.99004943 | -16.99004943 | -16.99004944 | -16.99004944 | -16.99004942 | -16.99004943 | -16.99004943 | -16.99004943 | -16.99004942 | -16.99004944 | -16.99004944 | -16.99004943 | -16.99004944 | -16.99004944 | -16.99004943 | -16.99004942 | QS/regtest-mp2-grad-solvers/H2O_grad_sd.inp | ||
| QS/regtest-mp2-lr-grad/CH_mp2_lr.inp | 11 | 8.0e-08 | 6.7e-08 | 1.2e+00 | -7.102752868233793 | -7.1027528679999996 | 0 | -7.102752882 | -7.102752882 | -7.102752745 | -7.102752868 | -7.102752389 | -7.102752868 | -7.102752868 | -7.102752881 | -7.102752881 | -7.102752881 | -7.102752881 | -7.102752868 | -7.102752868 | -7.102752489 | -7.102752452 | -7.102752674 | -7.102752449 | -7.102752739 | -7.102752868 | -7.102752868 | -7.102752745 | -7.102752868 | -7.102752747 | -7.102752881 | -7.102752485 | QS/regtest-mp2-lr-grad/CH_mp2_lr.inp | ||
| QS/regtest-mp2-lr-grad/H2O_mp2_lr.inp | 11 | 4.0e-08 | 1.2e-09 | 3.4e+01 | -16.928059503213138 | -16.9280595 | 0 | -16.9280595 | -16.9280595 | -16.92805951 | -16.9280595 | -16.92805951 | -16.9280595 | -16.9280595 | -16.92805948 | -16.92805948 | -16.92805948 | -16.92805948 | -16.9280595 | -16.9280595 | -16.9280595 | -16.92805949 | -16.92805951 | -16.9280595 | -16.9280595 | -16.9280595 | -16.9280595 | -16.92805951 | -16.9280595 | -16.9280595 | -16.92805948 | -16.92805951 | QS/regtest-mp2-lr-grad/H2O_mp2_lr.inp | ||
| QS/regtest-mp2-lr-grad/H2O_mp2_lr_mme.inp | 11 | 4.0e-08 | 1.5e-08 | 2.7e+00 | -16.852687847905084 | -16.85268786 | 0 | -16.85268786 | -16.85268786 | -16.85268785 | -16.85268785 | -16.85268786 | -16.85268785 | -16.85268785 | -16.85268803 | -16.85268803 | -16.85268803 | -16.85268803 | -16.85268785 | -16.85268785 | -16.85268786 | -16.85268811 | -16.85268788 | -16.85268788 | -16.85268788 | -16.85268785 | -16.85268785 | -16.85268785 | -16.85268785 | -16.85268788 | -16.85268803 | -16.85268788 | QS/regtest-mp2-lr-grad/H2O_mp2_lr_mme.inp | ||
| QS/regtest-mp2-lr-stress/CH_mp2_lr.inp | 31 | 1.0e-05 | 6.3e-07 | 1.6e+01 | -5.78120564924E+00 | -5.7812052349999998 | 0 | -5.781205546 | -5.781205546 | -5.781203373 | -5.781205649 | -5.781203471 | -5.781205649 | -5.781205649 | -5.781205235 | -5.781205235 | -5.781205235 | -5.781205235 | -5.781205649 | -5.781205649 | -5.781203858 | -5.781201606 | -5.781206542 | -5.78120249 | -5.781202639 | -5.781205649 | -5.781205649 | -5.781203373 | -5.781205649 | -5.781204708 | -5.781205235 | -5.781202527 | QS/regtest-mp2-lr-stress/CH_mp2_lr.inp | ||
| QS/regtest-mp2-lr-stress/H2O_mp2_lr.inp | 31 | 1.0e-05 | 8.5e-09 | 1.2e+03 | -9.32628949342E+00 | -9.3262894930000009 | 0 | -9.326289506 | -9.326289506 | -9.326289475 | -9.326289493 | -9.326289484 | -9.326289493 | -9.326289493 | -9.326289504 | -9.326289504 | -9.326289504 | -9.326289504 | -9.326289493 | -9.326289493 | -9.326289492 | -9.326289572 | -9.326289487 | -9.326289499 | -9.326289528 | -9.326289493 | -9.326289493 | -9.326289475 | -9.326289493 | -9.326289478 | -9.326289504 | -9.326289476 | QS/regtest-mp2-lr-stress/H2O_mp2_lr.inp | ||
| QS/regtest-mp2-lr-stress/H2O_mp2_lr_Coulomb_metric.inp | 31 | 1.0e-05 | 2.2e-07 | 4.5e+01 | -9.32542295092E+00 | -9.3254230220000007 | 0 | -9.325423224 | -9.325423224 | -9.325422924 | -9.325422951 | -9.325423022 | -9.325422951 | -9.325422951 | -9.325423249 | -9.325423249 | -9.325423249 | -9.325423249 | -9.325422951 | -9.325422951 | -9.325423204 | -9.325425079 | -9.325423021 | -9.325422905 | -9.325424654 | -9.325422951 | -9.325422951 | -9.325422924 | -9.325422951 | -9.325424539 | -9.325423249 | -9.325423123 | QS/regtest-mp2-lr-stress/H2O_mp2_lr_Coulomb_metric.inp | ||
| QS/regtest-mp2-lr-stress/H2O_mp2_mix_cl.inp | 31 | 1.0e-05 | 5.7e-08 | 1.8e+02 | -8.27072031429E+00 | -8.2707203140000001 | 0 | -8.270720301 | -8.270720301 | -8.270720387 | -8.270720314 | -8.270720358 | -8.270720314 | -8.270720314 | -8.270720301 | -8.270720301 | -8.270720301 | -8.270720301 | -8.270720314 | -8.270720314 | -8.270720374 | -8.270720286 | -8.270719842 | -8.270720299 | -8.270720338 | -8.270720314 | -8.270720314 | -8.270720387 | -8.270720314 | -8.270720397 | -8.270720301 | -8.270720313 | QS/regtest-mp2-lr-stress/H2O_mp2_mix_cl.inp | ||
| QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -76.049579373265885 | -76.049579370000004 | 0 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | -76.04957937 | QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp | ||
| QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -16.964068900743456 | -16.964068900000001 | 0 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | -16.9640689 | QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp | ||
| QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp | 11 | 8.0e-06 | 6.4e-06 | 1.3e+00 | -16.856287095033281 | -16.856179409999999 | 0 | -16.85618539 | -16.85618539 | -16.85616019 | -16.85618512 | -16.85618512 | -16.85617941 | -16.85617941 | -16.85617941 | -16.85617941 | -16.85617941 | -16.85617941 | -16.85617941 | -16.85618512 | -16.85616019 | -16.85617941 | -16.85617941 | -16.85618512 | -16.85618512 | -16.85617941 | -16.85618512 | -16.85618512 | -16.8562871 | -16.85618512 | -16.85617941 | -16.85618512 | QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp | ||
| QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -16.861821881785879 | -16.861821880000001 | 0 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | -16.86182188 | QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp | ||
| QS/regtest-mp2-stress/CH3_stress_an.inp | 31 | 3.0e-04 | 1.1e-08 | 2.8e+04 | 1.66390217667E+01 | 16.639021660000001 | 0 | 16.63902164 | 16.63902164 | 16.63902162 | 16.63902166 | 16.63902148 | 16.63902177 | 16.63902177 | 16.63902176 | 16.63902176 | 16.63902176 | 16.63902176 | 16.63902177 | 16.63902166 | 16.63902162 | 16.63902168 | 16.6390217 | 16.63902151 | 16.63902162 | 16.63902166 | 16.63902166 | 16.63902162 | 16.63902166 | 16.63902168 | 16.63902165 | 16.63902157 | QS/regtest-mp2-stress/CH3_stress_an.inp | ||
| QS/regtest-mp2-stress/H2O_stress_an.inp | 31 | 4.0e-05 | 6.4e-06 | 6.3e+00 | -5.25556165651E-01 | -0.52555281519999997 | 0 | -0.5255528152 | -0.5255528152 | -0.5255528142 | -0.525552815 | -0.5255528123 | -0.5255561657 | -0.5255561657 | -0.5255561657 | -0.5255561658 | -0.5255561657 | -0.5255561657 | -0.5255561657 | -0.5255528151 | -0.5255561332 | -0.5255528152 | -0.5255528157 | -0.525552815 | -0.5255528154 | -0.5255528151 | -0.5255528152 | -0.5255528142 | -0.5255528151 | -0.525552816 | -0.5255528152 | -0.5255528126 | QS/regtest-mp2-stress/H2O_stress_an.inp | ||
| QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp | 31 | 4.0e-04 | 1.4e-08 | 2.9e+04 | 7.71586253050E-02 | 0.077158625169999995 | 0 | 0.07715862558 | 0.07715862503 | 0.07715862449 | 0.07715862517 | 0.07715862544 | 0.07715862503 | 0.07715862531 | 0.07715862585 | 0.07715862625 | 0.07715862558 | 0.07715862517 | 0.07715862544 | 0.07715862503 | 0.07715862571 | 0.07715862571 | 0.07715862517 | 0.07715862503 | 0.07715862531 | 0.0771586249 | 0.07715862544 | 0.0771586249 | 0.07715862517 | 0.07715862517 | 0.07715862531 | 0.07715862503 | QS/regtest-mp2-stress/H2O_stress_numdiag_mme.inp | ||
| QS/regtest-mp2-stress/H2_stress_num.inp | 31 | 2.0e-04 | 0.0e+00 | 2.0e+10 | -3.15708775879E+00 | -3.1570877589999999 | 0 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | -3.157087759 | QS/regtest-mp2-stress/H2_stress_num.inp | ||
| QS/regtest-mp2-stress/H2_stress_num_mme.inp | 31 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -1.10003978495E+00 | -1.1000397850000001 | 0 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | -1.100039785 | QS/regtest-mp2-stress/H2_stress_num_mme.inp | ||
| QS/regtest-nlmo/Si-nlmos.inp | 90 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 118.5296581594 | 118.5296582 | 0 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | 118.5296582 | QS/regtest-nlmo/Si-nlmos.inp |
| QS/regtest-nlmo/pipek_C6H6.inp | 90 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 177.2020586640 | 177.20205870000001 | 0 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | 177.2020587 | QS/regtest-nlmo/pipek_C6H6.inp |
| QS/regtest-nmr-1/H2O-NMR-1-postene.inp | 14 | 4.0e-03 | 0.0e+00 | 4.0e+11 | 0.605916E+02 | 60.5916 | 0 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | QS/regtest-nmr-1/H2O-NMR-1-postene.inp |
| QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp | 14 | 5.0e-03 | 0.0e+00 | 5.0e+11 | 0.641761E+02 | 64.176100000000005 | 0 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | 64.1761 | QS/regtest-nmr-1/H2O-NMR-1-postgeo.inp |
| QS/regtest-nmr-1/H2O-NMR-1.inp | 14 | 4.0e-03 | 0.0e+00 | 4.0e+11 | 0.605916E+02 | 60.5916 | 0 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | QS/regtest-nmr-1/H2O-NMR-1.inp |
| QS/regtest-nmr-1/H2O-NMR-10.inp | 14 | 4.0e-03 | 0.0e+00 | 4.0e+11 | 0.605916E+02 | 60.5916 | 0 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | QS/regtest-nmr-1/H2O-NMR-10.inp |
| QS/regtest-nmr-1/H2O-NMR-11.inp | 14 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 0.605387E+02 | 60.538699999999999 | 0 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | QS/regtest-nmr-1/H2O-NMR-11.inp |
| QS/regtest-nmr-1/H2O-NMR-12.inp | 14 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 0.606583E+02 | 60.658299999999997 | 0 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | 60.6583 | QS/regtest-nmr-1/H2O-NMR-12.inp |
| QS/regtest-nmr-1/H2O-NMR-1_rst.inp | 14 | 4.0e-03 | 0.0e+00 | 4.0e+11 | 0.605916E+02 | 60.5916 | 0 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | QS/regtest-nmr-1/H2O-NMR-1_rst.inp |
| QS/regtest-nmr-1/H2O-NMR-2.inp | 14 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 0.605387E+02 | 60.538699999999999 | 0 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | QS/regtest-nmr-1/H2O-NMR-2.inp |
| QS/regtest-nmr-1/H2O-NMR-3.inp | 14 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 0.604205E+02 | 60.420499999999997 | 0 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | QS/regtest-nmr-1/H2O-NMR-3.inp |
| QS/regtest-nmr-1/H2O-NMR-4.inp | 14 | 3.0e-02 | 0.0e+00 | 3.0e+12 | 0.751661E+02 | 75.1661 | 0 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | 75.1661 | QS/regtest-nmr-1/H2O-NMR-4.inp |
| QS/regtest-nmr-1/H2O-NMR-5.inp | 14 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 0.605387E+02 | 60.538699999999999 | 0 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | QS/regtest-nmr-1/H2O-NMR-5.inp |
| QS/regtest-nmr-1/H2O-NMR-6.inp | 14 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 0.605387E+02 | 60.538699999999999 | 0 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | QS/regtest-nmr-1/H2O-NMR-6.inp |
| QS/regtest-nmr-1/H2O-NMR-7.inp | 14 | 1.0e-02 | 0.0e+00 | 1.0e+12 | 0.605916E+02 | 60.5916 | 0 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | 60.5916 | QS/regtest-nmr-1/H2O-NMR-7.inp |
| QS/regtest-nmr-1/H2O-NMR-8.inp | 14 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 0.605387E+02 | 60.538699999999999 | 0 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | 60.5387 | QS/regtest-nmr-1/H2O-NMR-8.inp |
| QS/regtest-nmr-1/H2O-NMR-9.inp | 14 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 0.604205E+02 | 60.420499999999997 | 0 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | 60.4205 | QS/regtest-nmr-1/H2O-NMR-9.inp |
| QS/regtest-nmr-2/He_nmr_full.inp | 14 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 198.893 | 198.893 | 0 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | 198.893 | QS/regtest-nmr-2/He_nmr_full.inp |
| QS/regtest-nmr-2/he2_bug_disp.inp | 14 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.144732E+03 | 144.732 | 0 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | 144.732 | QS/regtest-nmr-2/he2_bug_disp.inp |
| QS/regtest-nmr-3/ch2o-nmr-nics-1.inp | 15 | 4.0e-03 | 0.0e+00 | 4.0e+11 | 1896.4400000000001 | 1896.4400000000001 | 0 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | 1896.44 | QS/regtest-nmr-3/ch2o-nmr-nics-1.inp |
| QS/regtest-nmr-3/h2o-nmr-nics-1.inp | 15 | 4.0e-03 | 0.0e+00 | 4.0e+11 | 0.624978E+02 | 62.497799999999998 | 0 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | 62.4978 | QS/regtest-nmr-3/h2o-nmr-nics-1.inp |
| QS/regtest-nmr-3/no-gapw-nics.inp | 15 | 1.0e-03 | 1.8e-05 | 5.5e+01 | 16514.400000000001 | 16507 | 0 | 16507 | 16507 | 16507 | 16507 | 16506.9 | 16507 | 16507.2 | 16507.3 | 16507.2 | 16507.1 | 16507.2 | 16507 | 16507 | 16507 | 16507 | 16507 | 16507 | 16507 | 16507 | 16507 | 16507 | 16507 | 16507 | 16507 | 16506.9 | 16507 | 16507 | QS/regtest-nmr-3/no-gapw-nics.inp |
| QS/regtest-nmr-4/c2h2_list-1.inp | 14 | 7.0e-04 | 9.0e-05 | 7.8e+00 | 287.94999999999999 | 287.92399999999998 | 0 | 287.924 | 287.924 | 287.924 | 287.924 | 287.924 | 287.95 | 287.924 | 287.95 | 287.924 | 287.95 | 287.924 | 287.95 | 287.924 | 287.924 | 287.95 | 287.95 | 287.924 | 287.95 | 287.924 | 287.924 | 287.924 | 287.924 | 287.924 | 287.924 | 287.924 | 287.924 | 287.924 | QS/regtest-nmr-4/c2h2_list-1.inp |
| QS/regtest-nmr-4/ch4-gapw-1.inp | 14 | 2.0e-03 | 0.0e+00 | 2.0e+11 | 0.332896E+03 | 332.89600000000002 | 0 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | QS/regtest-nmr-4/ch4-gapw-1.inp |
| QS/regtest-nmr-4/ch4-gapw-restart-1.inp | 14 | 2.0e-03 | 0.0e+00 | 2.0e+11 | 0.332896E+03 | 332.89600000000002 | 0 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | QS/regtest-nmr-4/ch4-gapw-restart-1.inp |
| QS/regtest-nmr-4/h2o-gapw-1.inp | 14 | 2.0e-04 | 0.0e+00 | 2.0e+10 | 458.21300000000002 | 458.21300000000002 | 0 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | QS/regtest-nmr-4/h2o-gapw-1.inp |
| QS/regtest-nmr-4/h2o-no2-selected-states-1.inp | 14 | 2.0e-03 | 9.3e-06 | 2.2e+02 | 431.54700000000001 | 431.54700000000003 | 0 | 431.547 | 431.547 | 431.543 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | 431.547 | QS/regtest-nmr-4/h2o-no2-selected-states-1.inp |
| QS/regtest-nmr-4/h2o-no2-selected-states-2.inp | 14 | 2.0e-01 | 7.4e-02 | 2.7e+00 | 312.52100000000002 | 323.21100000000001 | 0 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 323.214 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 299.159 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | 323.211 | QS/regtest-nmr-4/h2o-no2-selected-states-2.inp |
| QS/regtest-nmr-4/he-gapw-1.inp | 14 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.100307E+03 | 100.307 | 0 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | 100.307 | QS/regtest-nmr-4/he-gapw-1.inp |
| QS/regtest-nmr-4/he-gapw-no-soft-1.inp | 14 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.807283E-06 | 8.0728300000000004e-07 | 0 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | 8.07283e-07 | QS/regtest-nmr-4/he-gapw-no-soft-1.inp |
| QS/regtest-nmr-4/no_list-1.inp | 14 | 1.0e-01 | 8.1e-02 | 1.2e+00 | 539.1900000000001 | 587.00599999999997 | 0 | 587.007 | 587.007 | 587.007 | 539.19 | 587.007 | 539.191 | 587.006 | 539.192 | 539.192 | 539.19 | 539.19 | 587.006 | 587.006 | 587.006 | 587.006 | 539.191 | 587.007 | 587.006 | 539.19 | 587.006 | 587.007 | 587.007 | 587.007 | 587.007 | 539.19 | 539.19 | 539.19 | QS/regtest-nmr-4/no_list-1.inp |
| QS/regtest-nmr-4/o2-gapw-uks-1.inp | 14 | 6.0e-04 | 9.0e-05 | 6.7e+00 | 754.42700000000002 | 754.57500000000005 | 0 | 754.628 | 754.643 | 754.643 | 754.575 | 754.628 | 754.643 | 754.53 | 754.53 | 754.628 | 754.53 | 754.575 | 754.643 | 754.53 | 754.628 | 754.53 | 754.643 | 754.575 | 754.575 | 754.575 | 754.575 | 754.628 | 754.575 | 754.575 | 754.628 | 754.643 | 754.575 | 754.575 | QS/regtest-nmr-4/o2-gapw-uks-1.inp |
| QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp | 14 | 5.0e-04 | 9.0e-05 | 5.5e+00 | 754.48400000000004 | 754.57500000000005 | 0 | 754.628 | 754.628 | 754.575 | 754.575 | 754.628 | 754.643 | 754.53 | 754.628 | 754.575 | 754.575 | 754.628 | 754.575 | 754.53 | 754.628 | 754.53 | 754.53 | 754.575 | 754.628 | 754.628 | 754.628 | 754.575 | 754.575 | 754.628 | 754.628 | 754.575 | 754.575 | 754.628 | QS/regtest-nmr-4/o2-gapw-uks-restart-1.inp |
| QS/regtest-nmr-4/w2_3-selected-states-1.inp | 14 | 9.0e-04 | 0.0e+00 | 9.0e+10 | 364.09399999999999 | 364.09399999999999 | 0 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | 364.094 | QS/regtest-nmr-4/w2_3-selected-states-1.inp |
| QS/regtest-nmr-4/w2_3-selected-states-2.inp | 14 | 2.0e-02 | 0.0e+00 | 2.0e+12 | 0.169809E+04 | 1698.0899999999999 | 0 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | 1698.09 | QS/regtest-nmr-4/w2_3-selected-states-2.inp |
| QS/regtest-nmr-5/h2o-gapw-1.inp | 14 | 4.0e-04 | 0.0e+00 | 4.0e+10 | 458.21300000000002 | 458.21300000000002 | 0 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | 458.213 | QS/regtest-nmr-5/h2o-gapw-1.inp |
| QS/regtest-nmr-5/h2o-gapw-3.inp | 14 | 2.0e-03 | 0.0e+00 | 2.0e+11 | 68.856399999999994 | 68.856399999999994 | 0 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | 68.8564 | QS/regtest-nmr-5/h2o-gapw-3.inp |
| QS/regtest-nmr-5/h2o-gapw-4.inp | 14 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 427.74799999999999 | 427.74799999999999 | 0 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | 427.748 | QS/regtest-nmr-5/h2o-gapw-4.inp |
| QS/regtest-nmr-5/o2-gapw-uks-1.inp | 14 | 4.0e-04 | 1.3e-04 | 3.1e+00 | 754.42700000000002 | 754.62800000000004 | 0 | 754.628 | 754.628 | 754.643 | 754.575 | 754.628 | 754.643 | 754.53 | 754.643 | 754.643 | 754.53 | 754.575 | 754.575 | 754.53 | 754.628 | 754.53 | 754.53 | 754.575 | 754.643 | 754.628 | 754.575 | 754.53 | 754.643 | 754.628 | 754.643 | 754.575 | 754.628 | 754.628 | QS/regtest-nmr-5/o2-gapw-uks-1.inp |
| QS/regtest-nmr-5/o2-gapw-uks-3.inp | 14 | 4.0e-04 | 6.6e-05 | 6.1e+00 | 1068.3199999999999 | 1068.3299999999999 | 0 | 1068.33 | 1068.33 | 1068.27 | 1068.33 | 1068.29 | 1068.29 | 1068.33 | 1068.33 | 1068.33 | 1068.29 | 1068.33 | 1068.33 | 1068.26 | 1068.27 | 1068.26 | 1068.27 | 1068.27 | 1068.33 | 1068.33 | 1068.33 | 1068.27 | 1068.33 | 1068.33 | 1068.29 | 1068.33 | 1068.33 | 1068.29 | QS/regtest-nmr-5/o2-gapw-uks-3.inp |
| QS/regtest-nmr-5/o2-gapw-uks-4.inp | 14 | 9.0e-03 | 2.8e-04 | 3.2e+01 | 766.18899999999996 | 766.76499999999999 | 0 | 766.648 | 766.648 | 766.938 | 766.765 | 766.765 | 766.651 | 766.941 | 766.983 | 766.651 | 766.983 | 766.767 | 766.763 | 766.941 | 766.938 | 766.938 | 766.941 | 766.938 | 766.648 | 766.651 | 766.763 | 766.763 | 766.983 | 766.983 | 766.651 | 766.651 | 766.763 | 766.938 | QS/regtest-nmr-5/o2-gapw-uks-4.inp |
| QS/regtest-nmr-6/ch3m-gapw-1.inp | 14 | 3.0e-03 | 0.0e+00 | 3.0e+11 | 424.976 | 424.976 | 0 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | 424.976 | QS/regtest-nmr-6/ch3m-gapw-1.inp |
| QS/regtest-nmr-6/ch3p-gapw-1.inp | 14 | 2.0e-04 | 0.0e+00 | 2.0e+10 | 692.08399999999995 | 692.08399999999995 | 0 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | 692.084 | QS/regtest-nmr-6/ch3p-gapw-1.inp |
| QS/regtest-nmr-6/ch4-gapw-1-distributed.inp | 14 | 2.0e-03 | 0.0e+00 | 2.0e+11 | 0.332896E+03 | 332.89600000000002 | 0 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | QS/regtest-nmr-6/ch4-gapw-1-distributed.inp |
| QS/regtest-nmr-6/ch4-gapw-1-replicated.inp | 14 | 2.0e-03 | 0.0e+00 | 2.0e+11 | 0.332896E+03 | 332.89600000000002 | 0 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | QS/regtest-nmr-6/ch4-gapw-1-replicated.inp |
| QS/regtest-nmr-6/ch4-gapw-1.inp | 14 | 2.0e-03 | 0.0e+00 | 2.0e+11 | 0.332896E+03 | 332.89600000000002 | 0 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | 332.896 | QS/regtest-nmr-6/ch4-gapw-1.inp |
| QS/regtest-nmr-6/ch4-gapw-2.inp | 14 | 2.0e-04 | 0.0e+00 | 2.0e+10 | 0.333015E+03 | 333.01499999999999 | 0 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | 333.015 | QS/regtest-nmr-6/ch4-gapw-2.inp |
| QS/regtest-nmr-6/ch4-gapw-3.inp | 14 | 2.0e-03 | 0.0e+00 | 2.0e+11 | 0.333051E+03 | 333.05099999999999 | 0 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | 333.051 | QS/regtest-nmr-6/ch4-gapw-3.inp |
| QS/regtest-nmr-6/ch4-gapw-4.inp | 14 | 2.0e-03 | 0.0e+00 | 2.0e+11 | 0.333493E+03 | 333.49299999999999 | 0 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | 333.493 | QS/regtest-nmr-6/ch4-gapw-4.inp |
| QS/regtest-nmr-6/ch4-gapw-5.inp | 14 | 2.0e-03 | 0.0e+00 | 2.0e+11 | 0.290901E+03 | 290.90100000000001 | 0 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | 290.901 | QS/regtest-nmr-6/ch4-gapw-5.inp |
| QS/regtest-nmr-6/ch4-gapw-gpw-1.inp | 14 | 7.0e-05 | 0.0e+00 | 7.0e+09 | 0.163314E+03 | 163.31399999999999 | 0 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | 163.314 | QS/regtest-nmr-6/ch4-gapw-gpw-1.inp |
| QS/regtest-nmr-6/h2-gapw-1.inp | 14 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.236339E+02 | 23.633900000000001 | 0 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | 23.6339 | QS/regtest-nmr-6/h2-gapw-1.inp |
| QS/regtest-nmr-6/no-gapw-1-distributed.inp | 14 | 3.5e-02 | 2.9e-02 | 1.2e+00 | 1586.5600000000000 | 1634.6199999999999 | 0 | 1634.62 | 1634.62 | 1634.62 | 1586.56 | 1634.62 | 1586.56 | 1634.62 | 1586.56 | 1586.56 | 1634.62 | 1586.56 | 1634.62 | 1634.62 | 1634.62 | 1634.62 | 1634.62 | 1634.62 | 1634.62 | 1634.62 | 1586.56 | 1586.56 | 1586.56 | 1634.62 | 1634.62 | 1586.56 | 1586.56 | 1634.62 | QS/regtest-nmr-6/no-gapw-1-distributed.inp |
| QS/regtest-nmr-6/no-gapw-1-replicated.inp | 14 | 3.5e-02 | 2.9e-02 | 1.2e+00 | 1586.5600000000000 | 1634.6199999999999 | 0 | 1634.62 | 1634.62 | 1634.62 | 1586.56 | 1586.56 | 1586.56 | 1634.62 | 1586.56 | 1586.56 | 1586.56 | 1634.62 | 1586.56 | 1634.62 | 1634.62 | 1634.62 | 1586.56 | 1634.62 | 1634.62 | 1634.62 | 1586.56 | 1586.56 | 1634.62 | 1634.62 | 1634.62 | 1634.62 | 1586.56 | 1586.56 | QS/regtest-nmr-6/no-gapw-1-replicated.inp |
| QS/regtest-nmr-6/no-gapw-1.inp | 14 | 4.0e-02 | 3.0e-02 | 1.3e+00 | 1586.4400000000001 | 1586.4400000000001 | 0 | 1634.5 | 1634.5 | 1586.44 | 1586.44 | 1586.44 | 1586.44 | 1586.44 | 1586.44 | 1586.44 | 1634.49 | 1634.49 | 1634.49 | 1634.5 | 1634.5 | 1634.49 | 1586.44 | 1586.44 | 1634.5 | 1634.5 | 1634.5 | 1634.5 | 1586.44 | 1634.5 | 1586.44 | 1586.44 | 1586.44 | 1586.44 | QS/regtest-nmr-6/no-gapw-1.inp |
| QS/regtest-nmr-6/no-gapw-2.inp | 14 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 13170.600000000001 | 13170.6 | 0 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | 13170.6 | QS/regtest-nmr-6/no-gapw-2.inp |
| QS/regtest-nmr-6/no-gapw-3.inp | 14 | 2.0e-04 | 0.0e+00 | 2.0e+10 | 13191.100000000000 | 13191.1 | 0 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | 13191.1 | QS/regtest-nmr-6/no-gapw-3.inp |
| QS/regtest-nmr-6/no-gapw-4.inp | 14 | 3.0e-01 | 3.8e-02 | 8.0e+00 | 329.47000000000003 | 333.31799999999998 | 0 | 320.767 | 320.767 | 333.318 | 333.318 | 333.318 | 333.318 | 320.767 | 333.318 | 333.318 | 320.771 | 333.318 | 333.318 | 320.768 | 320.767 | 320.771 | 333.318 | 320.767 | 333.318 | 333.318 | 320.767 | 333.318 | 320.768 | 333.318 | 333.318 | 320.767 | 333.318 | 320.767 | QS/regtest-nmr-6/no-gapw-4.inp |
| QS/regtest-nmr-6/no-gapw-5.inp | 14 | 1.0e-03 | 6.1e-06 | 1.6e+02 | 16357.4 | 16350.1 | 0 | 16350.1 | 16350.1 | 16350.1 | 16350.1 | 16350.1 | 16350.1 | 16350.1 | 16350.2 | 16350.1 | 16350.2 | 16350.1 | 16350.1 | 16350.1 | 16350.1 | 16350.2 | 16350.2 | 16350.1 | 16350.1 | 16350.1 | 16350 | 16350.1 | 16350.1 | 16350.1 | 16350.1 | 16350.1 | 16350.1 | 16350.1 | QS/regtest-nmr-6/no-gapw-5.inp |
| QS/regtest-nmr-6/no-gapw-gpw-1.inp | 14 | 4.0e-02 | 6.2e-06 | 6.5e+03 | 1621.23 | 1618.5899999999999 | 0 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.58 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | 1618.59 | QS/regtest-nmr-6/no-gapw-gpw-1.inp |
| QS/regtest-nmr-6/w2_qmmm-1.inp | 14 | 8.0e-03 | 0.0e+00 | 8.0e+11 | 229.358 | 229.358 | 0 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | 229.358 | QS/regtest-nmr-6/w2_qmmm-1.inp |
| QS/regtest-nmr-6/w2_qmmm-2.inp | 14 | 2.0e-03 | 0.0e+00 | 2.0e+11 | 230.05799999999999 | 230.05799999999999 | 0 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | 230.058 | QS/regtest-nmr-6/w2_qmmm-2.inp |
| QS/regtest-nmr-6/w2_qmmm-3.inp | 14 | 4.0e-03 | 0.0e+00 | 4.0e+11 | 230.13999999999999 | 230.13999999999999 | 0 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | 230.14 | QS/regtest-nmr-6/w2_qmmm-3.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp | 14 | 2.0e-03 | 1.6e-04 | 1.3e+01 | 681.255 | 681.05700000000002 | 0 | 680.951 | 681.057 | 681.057 | 680.951 | 681.086 | 681.057 | 681.058 | 681.085 | 681.085 | 681.049 | 680.951 | 681.085 | 681.057 | 680.951 | 681.049 | 681.085 | 681.049 | 681.057 | 681.085 | 680.951 | 681.057 | 681.085 | 681.086 | 681.086 | 681.049 | 681.049 | 680.951 | QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp | 14 | 8.0e-04 | 4.2e-04 | 1.9e+00 | 681.23100000000000 | 681.24199999999996 | 0 | 681.242 | 681.242 | 681.084 | 681.086 | 681.278 | 681.529 | 681.242 | 681.278 | 681.242 | 681.529 | 681.084 | 681.084 | 681.529 | 681.084 | 681.084 | 681.242 | 681.086 | 681.529 | 681.531 | 681.529 | 681.278 | 681.242 | 681.278 | 681.084 | 681.278 | 681.278 | 681.084 | QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp | 14 | 1.0e-03 | 1.2e-04 | 8.3e+00 | 681.82000000000000 | 681.47199999999998 | 0 | 681.472 | 681.439 | 681.439 | 681.486 | 681.487 | 681.472 | 681.472 | 681.551 | 681.554 | 681.472 | 681.443 | 681.487 | 681.472 | 681.487 | 681.472 | 681.439 | 681.439 | 681.551 | 681.472 | 681.439 | 681.486 | 681.443 | 681.471 | 681.486 | 681.487 | 681.551 | 681.551 | QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp | 14 | 4.0e-03 | 1.1e-03 | 3.8e+00 | 683.86200000000000 | 683.73599999999999 | 0 | 683.116 | 683.862 | 683.862 | 683.87 | 683.736 | 683.736 | 683.008 | 683.116 | 683.736 | 683.008 | 683.736 | 683.736 | 683.736 | 683.862 | 683.746 | 683.008 | 683.862 | 683.862 | 683.116 | 683.736 | 683.862 | 683.116 | 683.116 | 683.008 | 683.862 | 683.736 | 683.746 | QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp | 14 | 1.0e-03 | 1.0e-04 | 1.0e+01 | 681.84900000000000 | 681.48599999999999 | 0 | 681.439 | 681.486 | 681.486 | 681.486 | 681.486 | 681.472 | 681.487 | 681.487 | 681.551 | 681.472 | 681.472 | 681.551 | 681.472 | 681.487 | 681.472 | 681.551 | 681.443 | 681.551 | 681.443 | 681.472 | 681.439 | 681.487 | 681.551 | 681.439 | 681.472 | 681.554 | 681.551 | QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp | 14 | 3.0e-04 | 2.3e-05 | 1.3e+01 | 681.173 | 681.33500000000004 | 0 | 681.335 | 681.335 | 681.319 | 681.338 | 681.319 | 681.339 | 681.319 | 681.319 | 681.319 | 681.319 | 681.335 | 681.319 | 681.339 | 681.337 | 681.337 | 681.339 | 681.339 | 681.335 | 681.335 | 681.335 | 681.319 | 681.337 | 681.319 | 681.338 | 681.335 | 681.337 | 681.319 | QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp | 14 | 2.0e-03 | 2.8e-05 | 7.1e+01 | 714.20500000000000 | 714.20899999999995 | 0 | 714.209 | 714.209 | 714.19 | 714.229 | 714.229 | 714.19 | 714.209 | 714.209 | 714.209 | 714.209 | 714.209 | 714.209 | 714.19 | 714.209 | 714.19 | 714.19 | 714.19 | 714.209 | 714.209 | 714.209 | 714.19 | 714.229 | 714.19 | 714.209 | 714.209 | 714.19 | 714.211 | QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp | 14 | 1.0e-03 | 1.2e-04 | 8.3e+00 | 681.84800000000000 | 681.47199999999998 | 0 | 681.439 | 681.439 | 681.554 | 681.486 | 681.472 | 681.472 | 681.439 | 681.439 | 681.551 | 681.439 | 681.551 | 681.487 | 681.472 | 681.487 | 681.487 | 681.472 | 681.472 | 681.439 | 681.439 | 681.487 | 681.487 | 681.472 | 681.487 | 681.551 | 681.439 | 681.439 | 681.443 | QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp | 14 | 1.0e-03 | 9.5e-05 | 1.0e+01 | 681.84800000000000 | 681.48599999999999 | 0 | 681.551 | 681.439 | 681.471 | 681.486 | 681.439 | 681.472 | 681.472 | 681.472 | 681.487 | 681.487 | 681.551 | 681.487 | 681.472 | 681.487 | 681.472 | 681.472 | 681.472 | 681.487 | 681.443 | 681.487 | 681.487 | 681.487 | 681.486 | 681.471 | 681.439 | 681.487 | 681.551 | QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp | 14 | 8.0e-04 | 4.2e-04 | 1.9e+00 | 681.23100000000000 | 681.24199999999996 | 0 | 681.242 | 681.086 | 681.086 | 681.086 | 681.278 | 681.529 | 681.242 | 681.246 | 681.242 | 681.084 | 681.278 | 681.084 | 681.529 | 681.084 | 681.242 | 681.084 | 681.242 | 681.242 | 681.529 | 681.242 | 681.242 | 681.278 | 681.282 | 681.278 | 681.242 | 681.086 | 681.084 | QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp | 14 | 1.0e-03 | 1.2e-04 | 8.3e+00 | 681.81100000000000 | 681.47199999999998 | 0 | 681.439 | 681.439 | 681.472 | 681.486 | 681.486 | 681.472 | 681.439 | 681.551 | 681.472 | 681.472 | 681.472 | 681.439 | 681.472 | 681.487 | 681.472 | 681.439 | 681.487 | 681.439 | 681.554 | 681.439 | 681.551 | 681.551 | 681.486 | 681.439 | 681.471 | 681.439 | 681.471 | QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp |
| QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp | 14 | 2.0e-04 | 2.6e-05 | 7.6e+00 | 681.33700000000000 | 681.33699999999999 | 0 | 681.335 | 681.335 | 681.319 | 681.338 | 681.337 | 681.339 | 681.335 | 681.337 | 681.337 | 681.319 | 681.335 | 681.335 | 681.339 | 681.337 | 681.337 | 681.339 | 681.319 | 681.319 | 681.319 | 681.338 | 681.338 | 681.335 | 681.338 | 681.339 | 681.337 | 681.319 | 681.319 | QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp |
| QS/regtest-nonortho/graph_b111.inp | 31 | 1.0e-10 | 0.0e+00 | 1.0e+04 | 2.15956187930E+01 | 21.59561879 | 0 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | 21.59561879 | QS/regtest-nonortho/graph_b111.inp |
| QS/regtest-nonortho/graph_b111_gapw.inp | 31 | 1.0e-10 | 0.0e+00 | 1.0e+04 | 1.70660769662E+01 | 17.066076970000001 | 0 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | 17.06607697 | QS/regtest-nonortho/graph_b111_gapw.inp |
| QS/regtest-nonortho/graphite-lumo.inp | 30 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -15.517030 | -15.51703 | 0 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | -15.51703 | QS/regtest-nonortho/graphite-lumo.inp |
| QS/regtest-nonortho/graphite.inp | 2 | 2.0e-09 | 5.1e-10 | 3.9e+00 | -0.195249325151E+02 | -19.52493252 | 0 | -19.52493252 | -19.52493252 | -19.52493252 | -19.52493251 | -19.52493252 | -19.52493252 | -19.52493251 | -19.52493251 | -19.52493252 | -19.52493251 | -19.52493251 | -19.52493252 | -19.52493252 | -19.52493252 | -19.52493251 | -19.52493252 | -19.52493252 | -19.52493252 | -19.52493252 | -19.52493251 | -19.52493251 | -19.52493251 | -19.52493252 | -19.52493251 | -19.52493252 | -19.52493251 | -19.52493251 | QS/regtest-nonortho/graphite.inp |
| QS/regtest-nonortho/graphite2.inp | 2 | 3.0e-09 | 0.0e+00 | 3.0e+05 | -0.197272966932E+02 | -19.727296689999999 | 0 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | -19.72729669 | QS/regtest-nonortho/graphite2.inp |
| QS/regtest-nonortho/graphite3.inp | 2 | 2.0e-09 | 5.1e-10 | 3.9e+00 | -0.195249325151E+02 | -19.52493252 | 0 | -19.52493252 | -19.52493252 | -19.52493252 | -19.52493251 | -19.52493252 | -19.52493252 | -19.52493251 | -19.52493251 | -19.52493251 | -19.52493251 | -19.52493251 | -19.52493252 | -19.52493252 | -19.52493252 | -19.52493251 | -19.52493252 | -19.52493252 | -19.52493252 | -19.52493252 | -19.52493251 | -19.52493251 | -19.52493252 | -19.52493252 | -19.52493251 | -19.52493252 | -19.52493252 | -19.52493251 | QS/regtest-nonortho/graphite3.inp |
| QS/regtest-optbas/H2-ref.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -1.11824989194243 | -1.1182498919999999 | 0 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | -1.118249892 | QS/regtest-optbas/H2-ref.inp |
| QS/regtest-optbas/H2O-ref.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -17.02896604845343 | -17.028966050000001 | 0 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | -17.02896605 | QS/regtest-optbas/H2O-ref.inp |
| QS/regtest-optbas/opt-1.inp | 55 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -.46916008E+03 | -469.16007999999999 | 0 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | -469.16008 | QS/regtest-optbas/opt-1.inp |
| QS/regtest-optbas/opt-2.inp | 55 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -.55279835E+03 | -552.79835000000003 | 0 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | -552.79835 | QS/regtest-optbas/opt-2.inp |
| QS/regtest-ot-1-vib/H2O-VIB-MS-INT-1.inp | 21 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 180.498851 | 180.498851 | 0 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | QS/regtest-ot-1-vib/H2O-VIB-MS-INT-1.inp |
| QS/regtest-ot-1-vib/H2O-VIB-MS-INT-2.inp | 21 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 180.498851 | 180.498851 | 0 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | 180.498851 | QS/regtest-ot-1-vib/H2O-VIB-MS-INT-2.inp |
| QS/regtest-ot-1-vib/dip-mixed.inp | 11 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.248506334913024 | -17.248506330000001 | 0 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | -17.24850633 | QS/regtest-ot-1-vib/dip-mixed.inp |
| QS/regtest-ot-1-vib/vib-int-mixed.inp | 8 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2284.489403 | 2284.489403 | 0 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | 2284.489403 | QS/regtest-ot-1-vib/vib-int-mixed.inp |
| QS/regtest-ot-1-vib/vib-mixed.inp | 8 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2160.693948 | 2160.6939480000001 | 0 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | 2160.693948 | QS/regtest-ot-1-vib/vib-mixed.inp |
| QS/regtest-ot-1/Ar-14.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -20.95260103651540 | -20.952601040000001 | 0 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | QS/regtest-ot-1/Ar-14.inp |
| QS/regtest-ot-1/Ar-15.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -20.949153287444471 | -20.949153290000002 | 0 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | QS/regtest-ot-1/Ar-15.inp |
| QS/regtest-ot-1/Ar-16.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -20.95260103651540 | -20.952601040000001 | 0 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | QS/regtest-ot-1/Ar-16.inp |
| QS/regtest-ot-1/Ar-17.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -20.94915310647679 | -20.949153110000001 | 0 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | -20.94915311 | QS/regtest-ot-1/Ar-17.inp |
| QS/regtest-ot-1/Ar-18.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -20.95260103651540 | -20.952601040000001 | 0 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | QS/regtest-ot-1/Ar-18.inp |
| QS/regtest-ot-1/Ar-19.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -20.949153294889189 | -20.949153290000002 | 0 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | -20.94915329 | QS/regtest-ot-1/Ar-19.inp |
| QS/regtest-ot-1/Ar-20.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -20.95260103651540 | -20.952601040000001 | 0 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | -20.95260104 | QS/regtest-ot-1/Ar-20.inp |
| QS/regtest-ot-1/Ar-21.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -20.949153295811559 | -20.949153299999999 | 0 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | -20.9491533 | QS/regtest-ot-1/Ar-21.inp |
| QS/regtest-ot-1/H2-1.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -0.81434928939885998 | -0.81434928939999995 | 0 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | -0.8143492894 | QS/regtest-ot-1/H2-1.inp |
| QS/regtest-ot-1/H2-2.inp | 1 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -0.80551808334119002 | -0.80551808329999997 | 0 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | -0.8055180833 | QS/regtest-ot-1/H2-2.inp |
| QS/regtest-ot-1/H2-3.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -0.81893458480536996 | -0.81893458480000003 | 0 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | -0.8189345848 | QS/regtest-ot-1/H2-3.inp |
| QS/regtest-ot-1/H2O-10.inp | 1 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -16.811011547670141 | -16.81101155 | 0 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | -16.81101155 | QS/regtest-ot-1/H2O-10.inp |
| QS/regtest-ot-1/H2O-7.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -16.61131960956056 | -16.611319609999999 | 0 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | -16.61131961 | QS/regtest-ot-1/H2O-7.inp |
| QS/regtest-ot-1/H2O-8.inp | 1 | 2.0e-07 | 0.0e+00 | 2.0e+07 | -16.810982640293279 | -16.810982639999999 | 0 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | -16.81098264 | QS/regtest-ot-1/H2O-8.inp |
| QS/regtest-ot-1/H2O-9.inp | 1 | 3.0e-09 | 0.0e+00 | 3.0e+05 | -16.811010284996321 | -16.811010280000001 | 0 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | -16.81101028 | QS/regtest-ot-1/H2O-9.inp |
| QS/regtest-ot-1/H2O-OT-1.inp | 1 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -17.13993288711863 | -17.139932890000001 | 0 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | -17.13993289 | QS/regtest-ot-1/H2O-OT-1.inp |
| QS/regtest-ot-1/H2O-OT-2.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -17.13993271169253 | -17.13993271 | 0 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | -17.13993271 | QS/regtest-ot-1/H2O-OT-2.inp |
| QS/regtest-ot-1/H2O-OT-3.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -17.14010565296123 | -17.140105649999999 | 0 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | -17.14010565 | QS/regtest-ot-1/H2O-OT-3.inp |
| QS/regtest-ot-1/H2O-OT-4.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.13983663796186 | -17.139836639999999 | 0 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | -17.13983664 | QS/regtest-ot-1/H2O-OT-4.inp |
| QS/regtest-ot-1/H2O-OT-5.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -17.14028120016578 | -17.1402812 | 0 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | -17.1402812 | QS/regtest-ot-1/H2O-OT-5.inp |
| QS/regtest-ot-1/H2O-OT-ASPC-1.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.13993294752105 | -17.139932949999999 | 0 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | QS/regtest-ot-1/H2O-OT-ASPC-1.inp |
| QS/regtest-ot-1/H2O-OT-ASPC-2.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.13994191008365 | -17.139941910000001 | 0 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | -17.13994191 | QS/regtest-ot-1/H2O-OT-ASPC-2.inp |
| QS/regtest-ot-1/H2O-OT-ASPC-3.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.13994199189048 | -17.139941990000001 | 0 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | -17.13994199 | QS/regtest-ot-1/H2O-OT-ASPC-3.inp |
| QS/regtest-ot-1/H2O-OT-ASPC-4.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.13994198373829 | -17.13994198 | 0 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | -17.13994198 | QS/regtest-ot-1/H2O-OT-ASPC-4.inp |
| QS/regtest-ot-1/H2O-OT-ASPC-5.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.13993068768173 | -17.13993069 | 0 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | -17.13993069 | QS/regtest-ot-1/H2O-OT-ASPC-5.inp |
| QS/regtest-ot-1/H2O-OT-ASPC-6.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -17.13941008477993 | -17.139410080000001 | 0 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | -17.13941008 | QS/regtest-ot-1/H2O-OT-ASPC-6.inp |
| QS/regtest-ot-1/H2O-broyden-1.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.16150836032286 | -17.161508359999999 | 0 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | -17.16150836 | QS/regtest-ot-1/H2O-broyden-1.inp |
| QS/regtest-ot-1/H2O-broyden-2.inp | 1 | 2.0e-05 | 0.0e+00 | 2.0e+09 | -17.160495479573299 | -17.160495480000002 | 0 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | -17.16049548 | QS/regtest-ot-1/H2O-broyden-2.inp |
| QS/regtest-ot-1/H2O-bs_input.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.13993294347306 | -17.139932940000001 | 0 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | QS/regtest-ot-1/H2O-bs_input.inp |
| QS/regtest-ot-1/H2O-inverse_up.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14017488222629 | -17.14017488 | 0 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | -17.14017488 | QS/regtest-ot-1/H2O-inverse_up.inp |
| QS/regtest-ot-1/H2O-print.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.13993294347306 | -17.139932940000001 | 0 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | QS/regtest-ot-1/H2O-print.inp |
| QS/regtest-ot-1/H2O.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.13993294347306 | -17.139932940000001 | 0 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | -17.13993294 | QS/regtest-ot-1/H2O.inp |
| QS/regtest-ot-2/Al_fermi.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -8.17296838715160 | -8.1729683869999992 | 0 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | -8.172968387 | QS/regtest-ot-2/Al_fermi.inp |
| QS/regtest-ot-2/C-sic-1.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -5.25260234791279 | -5.2526023479999999 | 0 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | -5.252602348 | QS/regtest-ot-2/C-sic-1.inp |
| QS/regtest-ot-2/C-sic-2.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -5.28420620593518 | -5.2842062060000003 | 0 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | -5.284206206 | QS/regtest-ot-2/C-sic-2.inp |
| QS/regtest-ot-2/C_fermi.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -5.34109284627944 | -5.3410928459999996 | 0 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | -5.341092846 | QS/regtest-ot-2/C_fermi.inp |
| QS/regtest-ot-2/C_ot.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -5.33746454516253 | -5.3374645449999996 | 0 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | -5.337464545 | QS/regtest-ot-2/C_ot.inp |
| QS/regtest-ot-2/H-1.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -0.4874782292714 | -0.48747822930000001 | 0 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | -0.4874782293 | QS/regtest-ot-2/H-1.inp |
| QS/regtest-ot-2/H-2.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -0.48747588716604001 | -0.48747588720000001 | 0 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | -0.4874758872 | QS/regtest-ot-2/H-2.inp |
| QS/regtest-ot-2/H2O-1.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -15.42239209735920 | -15.4223921 | 0 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | -15.4223921 | QS/regtest-ot-2/H2O-1.inp |
| QS/regtest-ot-2/H2O-broy.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -15.92280592863554 | -15.922805930000001 | 0 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | -15.92280593 | QS/regtest-ot-2/H2O-broy.inp |
| QS/regtest-ot-2/H2O-dist-1.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -34.28553811389267 | -34.285538109999997 | 0 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | QS/regtest-ot-2/H2O-dist-1.inp |
| QS/regtest-ot-2/H2O-dist-17.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -33.47012389900991 | -33.470123899999997 | 0 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | QS/regtest-ot-2/H2O-dist-17.inp |
| QS/regtest-ot-2/H2O-dist-2.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -34.28553811389267 | -34.285538109999997 | 0 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | QS/regtest-ot-2/H2O-dist-2.inp |
| QS/regtest-ot-2/H2O-dist-3.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -34.28553811389267 | -34.285538109999997 | 0 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | QS/regtest-ot-2/H2O-dist-3.inp |
| QS/regtest-ot-2/H2O-dist-4.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -34.28553811389267 | -34.285538109999997 | 0 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | -34.28553811 | QS/regtest-ot-2/H2O-dist-4.inp |
| QS/regtest-ot-2/H2O-dist-8.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -33.47012389900991 | -33.470123899999997 | 0 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | -33.4701239 | QS/regtest-ot-2/H2O-dist-8.inp |
| QS/regtest-ot-2/H2O-sic-ad-1.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -16.09479367271414 | -16.094793670000001 | 0 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | -16.09479367 | QS/regtest-ot-2/H2O-sic-ad-1.inp |
| QS/regtest-ot-2/H2O-sic-ad-2.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -16.19211475613392 | -16.192114759999999 | 0 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | -16.19211476 | QS/regtest-ot-2/H2O-sic-ad-2.inp |
| QS/regtest-ot-2/H2O.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -17.16150637179184 | -17.161506370000001 | 0 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | -17.16150637 | QS/regtest-ot-2/H2O.inp |
| QS/regtest-ot-2/H2_trip.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -0.71619563505473 | -0.71619563509999995 | 0 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | -0.7161956351 | QS/regtest-ot-2/H2_trip.inp |
| QS/regtest-ot-2/N3-1.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -29.598211761677990 | -29.598211760000002 | 0 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | -29.59821176 | QS/regtest-ot-2/N3-1.inp |
| QS/regtest-ot-2/N3-10.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -29.768854965665940 | -29.76885497 | 0 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | -29.76885497 | QS/regtest-ot-2/N3-10.inp |
| QS/regtest-ot-2/N3-2.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -29.659321253359352 | -29.659321250000001 | 0 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | -29.65932125 | QS/regtest-ot-2/N3-2.inp |
| QS/regtest-ot-2/N3-3.inp | 1 | 3.0e-10 | 0.0e+00 | 3.0e+04 | -29.491040406465800 | -29.49104041 | 0 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | -29.49104041 | QS/regtest-ot-2/N3-3.inp |
| QS/regtest-ot-2/N3-4.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -29.213932668608030 | -29.213932669999998 | 0 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | -29.21393267 | QS/regtest-ot-2/N3-4.inp |
| QS/regtest-ot-2/N3-5.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -29.506368574290280 | -29.506368569999999 | 0 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | -29.50636857 | QS/regtest-ot-2/N3-5.inp |
| QS/regtest-ot-2/N3-6.inp | 1 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -29.471559007370779 | -29.47155901 | 0 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | -29.47155901 | QS/regtest-ot-2/N3-6.inp |
| QS/regtest-ot-2/N3-7.inp | 1 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -29.342459964811640 | -29.342459959999999 | 0 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | -29.34245996 | QS/regtest-ot-2/N3-7.inp |
| QS/regtest-ot-2/N3-8.inp | 1 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -27.495888805583650 | -27.49588881 | 0 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | -27.49588881 | QS/regtest-ot-2/N3-8.inp |
| QS/regtest-ot-2/N3-9.inp | 1 | 8.0e-07 | 1.5e-07 | 5.4e+00 | -29.518552099878299 | -29.518553860000001 | 0 | -29.51855396 | -29.51855476 | -29.51855386 | -29.51855425 | -29.51855355 | -29.51855216 | -29.5185527 | -29.51855097 | -29.51855065 | -29.51855065 | -29.51855291 | -29.51855562 | -29.51854951 | -29.51855364 | -29.51855097 | -29.51855238 | -29.51855559 | -29.51855036 | -29.51855561 | -29.51855558 | -29.5185556 | -29.51855561 | -29.51855392 | -29.51855567 | -29.51855413 | -29.51855427 | -29.51855351 | QS/regtest-ot-2/N3-9.inp |
| QS/regtest-ot-refine-2/h2o_ot_chol_1.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -17.09532117669215 | -17.095321179999999 | 0 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | -17.09532118 | QS/regtest-ot-refine-2/h2o_ot_chol_1.inp |
| QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.13847256795214 | -17.138472570000001 | 0 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | -17.13847257 | QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp |
| QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.09607220197871 | -17.096072199999998 | 0 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | -17.0960722 | QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp |
| QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.13832134601361 | -17.138321349999998 | 0 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | -17.13832135 | QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp |
| QS/regtest-ot-refine-2/h2o_ot_precond_10.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -16.03148125390910 | -16.031481249999999 | 0 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | QS/regtest-ot-refine-2/h2o_ot_precond_10.inp |
| QS/regtest-ot-refine-2/h2o_ot_precond_11.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -16.03148125390910 | -16.031481249999999 | 0 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | -16.03148125 | QS/regtest-ot-refine-2/h2o_ot_precond_11.inp |
| QS/regtest-ot-refine-2/h2o_ot_precond_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -15.99989407904090 | -15.999894080000001 | 0 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | QS/regtest-ot-refine-2/h2o_ot_precond_2.inp |
| QS/regtest-ot-refine-2/h2o_ot_precond_3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -15.99989407904090 | -15.999894080000001 | 0 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | -15.99989408 | QS/regtest-ot-refine-2/h2o_ot_precond_3.inp |
| QS/regtest-ot-refine-2/h2o_ot_precond_5.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -15.99918948167220 | -15.99918948 | 0 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | QS/regtest-ot-refine-2/h2o_ot_precond_5.inp |
| QS/regtest-ot-refine-2/h2o_ot_precond_6.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -15.99918948167220 | -15.99918948 | 0 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | -15.99918948 | QS/regtest-ot-refine-2/h2o_ot_precond_6.inp |
| QS/regtest-ot-refine-2/h2o_ot_precond_7.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -15.97103079420190 | -15.97103079 | 0 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | QS/regtest-ot-refine-2/h2o_ot_precond_7.inp |
| QS/regtest-ot-refine-2/h2o_ot_precond_8.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -15.97103079420190 | -15.97103079 | 0 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | -15.97103079 | QS/regtest-ot-refine-2/h2o_ot_precond_8.inp |
| QS/regtest-ot-refine-2/no_ot_precond_10.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -24.51330398781535 | -24.513303990000001 | 0 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | QS/regtest-ot-refine-2/no_ot_precond_10.inp |
| QS/regtest-ot-refine-2/no_ot_precond_11.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -24.51330398781535 | -24.513303990000001 | 0 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | -24.51330399 | QS/regtest-ot-refine-2/no_ot_precond_11.inp |
| QS/regtest-ot-refine-2/no_ot_precond_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -24.42342773822931 | -24.423427740000001 | 0 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | QS/regtest-ot-refine-2/no_ot_precond_2.inp |
| QS/regtest-ot-refine-2/no_ot_precond_3.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -24.42342773822931 | -24.423427740000001 | 0 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | -24.42342774 | QS/regtest-ot-refine-2/no_ot_precond_3.inp |
| QS/regtest-ot-refine-2/no_ot_precond_5.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -24.52785846600640 | -24.527858470000002 | 0 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | QS/regtest-ot-refine-2/no_ot_precond_5.inp |
| QS/regtest-ot-refine-2/no_ot_precond_6.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -24.52785846600640 | -24.527858470000002 | 0 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | -24.52785847 | QS/regtest-ot-refine-2/no_ot_precond_6.inp |
| QS/regtest-ot-refine-2/no_ot_precond_7.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -24.50843741735971 | -24.50843742 | 0 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | QS/regtest-ot-refine-2/no_ot_precond_7.inp |
| QS/regtest-ot-refine-2/no_ot_precond_8.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -24.50843741735971 | -24.50843742 | 0 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | -24.50843742 | QS/regtest-ot-refine-2/no_ot_precond_8.inp |
| QS/regtest-ot-refine-2/o2_ot_chol_1.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -31.70785812513002 | -31.707858130000002 | 0 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | -31.70785813 | QS/regtest-ot-refine-2/o2_ot_chol_1.inp |
| QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -31.82229826058755 | -31.82229826 | 0 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | -31.82229826 | QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp |
| QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -31.70373819277881 | -31.703738189999999 | 0 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | -31.70373819 | QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp |
| QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -31.81621403029244 | -31.816214030000001 | 0 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | -31.81621403 | QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp |
| QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -17.13045715683762 | -17.130457159999999 | 0 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp |
| QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -17.13045715683761 | -17.130457159999999 | 0 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | -17.13045716 | QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp |
| QS/regtest-ot-refine-3/h2o_ot_precond_1.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -16.05766867329444 | -16.057668670000002 | 0 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | -16.05766867 | QS/regtest-ot-refine-3/h2o_ot_precond_1.inp |
| QS/regtest-ot-refine-3/h2o_ot_precond_2.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -16.06790080254975 | -16.0679008 | 0 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | -16.0679008 | QS/regtest-ot-refine-3/h2o_ot_precond_2.inp |
| QS/regtest-ot-refine-3/h2o_ot_precond_3.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -16.02559849783371 | -16.025598500000001 | 0 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | -16.0255985 | QS/regtest-ot-refine-3/h2o_ot_precond_3.inp |
| QS/regtest-ot-refine-3/h2o_ot_precond_4.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -15.85782186391535 | -15.85782186 | 0 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | -15.85782186 | QS/regtest-ot-refine-3/h2o_ot_precond_4.inp |
| QS/regtest-ot-refine-3/h2o_ot_refine_3.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.08884672065213 | -17.088846719999999 | 0 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | -17.08884672 | QS/regtest-ot-refine-3/h2o_ot_refine_3.inp |
| QS/regtest-ot-refine-3/h2o_ot_refine_4.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.11857283464189 | -17.118572830000002 | 0 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | -17.11857283 | QS/regtest-ot-refine-3/h2o_ot_refine_4.inp |
| QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -31.70815200232861 | -31.708151999999998 | 0 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp |
| QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -31.70815200232861 | -31.708151999999998 | 0 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | -31.708152 | QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp |
| QS/regtest-ot-refine-3/o2_ot_refine_3.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -31.60858514412410 | -31.608585139999999 | 0 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | -31.60858514 | QS/regtest-ot-refine-3/o2_ot_refine_3.inp |
| QS/regtest-ot-refine-3/o2_ot_refine_4.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -31.58768162895743 | -31.587681629999999 | 0 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | -31.58768163 | QS/regtest-ot-refine-3/o2_ot_refine_4.inp |
| QS/regtest-ot-refine/ethylene_l1_loc.inp | 13 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.4063601640E+02 | 40.636016400000003 | 0 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | 40.6360164 | QS/regtest-ot-refine/ethylene_l1_loc.inp |
| QS/regtest-ot-refine/h2o_ot_refine_1.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.15555830623747 | -17.15555831 | 0 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | -17.15555831 | QS/regtest-ot-refine/h2o_ot_refine_1.inp |
| QS/regtest-ot-refine/h2o_ot_refine_2.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -17.09533893327906 | -17.09533893 | 0 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | -17.09533893 | QS/regtest-ot-refine/h2o_ot_refine_2.inp |
| QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp | 1 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -17.16034285286430 | -17.160342849999999 | 0 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | -17.16034285 | QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp |
| QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.13286784415029 | -17.132867839999999 | 0 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | -17.13286784 | QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp |
| QS/regtest-ot-refine/o2_ot_refine_1.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -31.50322326962441 | -31.503223269999999 | 0 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | -31.50322327 | QS/regtest-ot-refine/o2_ot_refine_1.inp |
| QS/regtest-ot-refine/o2_ot_refine_2.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -31.29867256671142 | -31.298672570000001 | 0 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | -31.29867257 | QS/regtest-ot-refine/o2_ot_refine_2.inp |
| QS/regtest-ot-refine/o2_ot_refine_diis_1.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -31.68975974949591 | -31.68975975 | 0 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | -31.68975975 | QS/regtest-ot-refine/o2_ot_refine_diis_1.inp |
| QS/regtest-ot-refine/o2_ot_refine_diis_2.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -31.26277230138910 | -31.262772300000002 | 0 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | -31.2627723 | QS/regtest-ot-refine/o2_ot_refine_diis_2.inp |
| QS/regtest-ot-refine/o2_ot_refine_roks.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -31.23722653728602 | -31.237226540000002 | 0 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | -31.23722654 | QS/regtest-ot-refine/o2_ot_refine_roks.inp |
| QS/regtest-ot/C2H4-elf.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -13.40989428421623 | -13.40989428 | 0 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | -13.40989428 | QS/regtest-ot/C2H4-elf.inp |
| QS/regtest-ot/C2H4-init.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -12.67942273926137 | -12.67942274 | 0 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | -12.67942274 | QS/regtest-ot/C2H4-init.inp |
| QS/regtest-ot/C2H4.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -13.40449179131761 | -13.40449179 | 0 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | -13.40449179 | QS/regtest-ot/C2H4.inp |
| QS/regtest-ot/H2-BECKE-MD.inp | 1 | 1.0e-03 | 0.0e+00 | 1.0e+11 | -1.2233386124261501 | -1.223433532 | 0 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | -1.223433532 | QS/regtest-ot/H2-BECKE-MD.inp |
| QS/regtest-ot/H2-diffBECKE-ET_coupling.inp | 11 | 5.0e-08 | 0.0e+00 | 5.0e+06 | -1.24257949981589 | -1.242579463 | 0 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | -1.242579463 | QS/regtest-ot/H2-diffBECKE-ET_coupling.inp |
| QS/regtest-ot/H2O-geo-dos-1.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -17.11090886164507 | -17.110908859999999 | 0 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | QS/regtest-ot/H2O-geo-dos-1.inp |
| QS/regtest-ot/H2O-geo-dos-2.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -17.11090886164507 | -17.110908859999999 | 0 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | QS/regtest-ot/H2O-geo-dos-2.inp |
| QS/regtest-ot/H2O-geo-ot-evals.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -16.79779859561386 | -16.7977986 | 0 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | -16.7977986 | QS/regtest-ot/H2O-geo-ot-evals.inp |
| QS/regtest-ot/H2O-geo-ot-lumo-all.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -17.08951226957496 | -17.08951227 | 0 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | -17.08951227 | QS/regtest-ot/H2O-geo-ot-lumo-all.inp |
| QS/regtest-ot/H2O-geo-ot-mols.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -33.56384349082011 | -33.563843489999996 | 0 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | -33.56384349 | QS/regtest-ot/H2O-geo-ot-mols.inp |
| QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -17.11010057083329 | -17.11010057 | 0 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp |
| QS/regtest-ot/H2O-geo-ot-pdos.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -17.11010057083330 | -17.11010057 | 0 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | -17.11010057 | QS/regtest-ot/H2O-geo-ot-pdos.inp |
| QS/regtest-ot/H2O-geo-pdos.inp | 1 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -17.11090886162136 | -17.110908859999999 | 0 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | QS/regtest-ot/H2O-geo-pdos.inp |
| QS/regtest-ot/H2O-geo-pdos_comp.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.11090886166302 | -17.110908859999999 | 0 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | QS/regtest-ot/H2O-geo-pdos_comp.inp |
| QS/regtest-ot/H2O-geo-pdos_comp_list.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.11090886166302 | -17.110908859999999 | 0 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | -17.11090886 | QS/regtest-ot/H2O-geo-pdos_comp_list.inp |
| QS/regtest-ot/He2_ddapc_constraint-2.inp | 1 | 4.0e-05 | 4.7e-06 | 8.5e+00 | -45.939163153444291 | -45.939164060000003 | 0 | -45.93917432 | -45.93917829 | -45.93926671 | -45.9391233 | -45.93922431 | -45.93915667 | -45.9390082 | -45.93921405 | -45.93911761 | -45.93911161 | -45.93895141 | -45.93912471 | -45.93916406 | -45.93914687 | -45.93915808 | -45.93905156 | -45.93909109 | -45.93937987 | -45.93928624 | -45.93934479 | -45.93919409 | -45.93904322 | -45.93934695 | -45.93903245 | -45.93919768 | -45.93923586 | -45.93922132 | QS/regtest-ot/He2_ddapc_constraint-2.inp |
| QS/regtest-ot/He2_ddapc_constraint-3.inp | 1 | 4.0e-09 | 1.5e-10 | 2.7e+01 | -6.8373640812944796 | -6.8373640809999996 | 0 | -6.837364082 | -6.837364082 | -6.837364082 | -6.837364081 | -6.837364081 | -6.837364081 | -6.837364081 | -6.837364082 | -6.837364081 | -6.837364082 | -6.837364082 | -6.837364082 | -6.837364082 | -6.837364081 | -6.837364082 | -6.837364081 | -6.837364081 | -6.837364081 | -6.837364081 | -6.837364081 | -6.837364081 | -6.837364082 | -6.837364081 | -6.837364081 | -6.837364081 | -6.837364081 | -6.837364082 | QS/regtest-ot/He2_ddapc_constraint-3.inp |
| QS/regtest-ot/He2_ddapc_constraint-4.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -5.1130698445832703 | -5.1130698450000001 | 0 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | -5.113069845 | QS/regtest-ot/He2_ddapc_constraint-4.inp |
| QS/regtest-ot/He2_ddapc_constraint.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -5.12409717641076 | -5.1240971760000003 | 0 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | -5.124097176 | QS/regtest-ot/He2_ddapc_constraint.inp |
| QS/regtest-ot/He2_none.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -5.14307655580282 | -5.1430765559999996 | 0 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | -5.143076556 | QS/regtest-ot/He2_none.inp |
| QS/regtest-ot/He2_none_full_all.inp | 1 | 7.0e-13 | 0.0e+00 | 7.0e+01 | -5.1463341944901098 | -5.1463341939999996 | 0 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | -5.146334194 | QS/regtest-ot/He2_none_full_all.inp |
| QS/regtest-ot/He2_none_full_inverse.inp | 1 | 2.0e-09 | 1.9e-10 | 1.0e+01 | -5.1463532149369504 | -5.1463532150000004 | 0 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353214 | -5.146353214 | -5.146353214 | -5.146353214 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353214 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353214 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353215 | -5.146353215 | QS/regtest-ot/He2_none_full_inverse.inp |
| QS/regtest-ot/He2_none_full_single.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -5.14635296460525 | -5.1463529650000002 | 0 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | -5.146352965 | QS/regtest-ot/He2_none_full_single.inp |
| QS/regtest-ot/He_a_x.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -2.79892988624903 | -2.7989298859999998 | 0 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | QS/regtest-ot/He_a_x.inp |
| QS/regtest-ot/He_a_xy.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -2.79892785102722 | -2.7989278510000002 | 0 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | QS/regtest-ot/He_a_xy.inp |
| QS/regtest-ot/He_a_xyz.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -2.7989297163646398 | -2.798929716 | 0 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | -2.798929716 | QS/regtest-ot/He_a_xyz.inp |
| QS/regtest-ot/He_a_xz.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -2.79892785102722 | -2.7989278510000002 | 0 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | QS/regtest-ot/He_a_xz.inp |
| QS/regtest-ot/He_a_y.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -2.79892988624903 | -2.7989298859999998 | 0 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | QS/regtest-ot/He_a_y.inp |
| QS/regtest-ot/He_a_yz.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -2.79892785102722 | -2.7989278510000002 | 0 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | -2.798927851 | QS/regtest-ot/He_a_yz.inp |
| QS/regtest-ot/He_a_z.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -2.79892988624903 | -2.7989298859999998 | 0 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | -2.798929886 | QS/regtest-ot/He_a_z.inp |
| QS/regtest-ot/sic_ddapc_rt.inp | 1 | 2.0e-11 | 0.0e+00 | 2.0e+03 | -13.49756236388298 | -13.49756236 | 0 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | -13.49756236 | QS/regtest-ot/sic_ddapc_rt.inp |
| QS/regtest-ot/sic_energy.inp | 1 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -16.68885651353145 | -16.688856510000001 | 0 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | -16.68885651 | QS/regtest-ot/sic_energy.inp |
| QS/regtest-p-efield/H2O-field-gopt-lsd.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -16.84348812829990 | -16.843488130000001 | 0 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | -16.84348813 | QS/regtest-p-efield/H2O-field-gopt-lsd.inp |
| QS/regtest-p-efield/H2O-field-gopt.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -16.82099420860903 | -16.820994209999999 | 0 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | -16.82099421 | QS/regtest-p-efield/H2O-field-gopt.inp |
| QS/regtest-p-efield/H2O-field-lsd.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -15.92914916395207 | -15.92914916 | 0 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | -15.92914916 | QS/regtest-p-efield/H2O-field-lsd.inp |
| QS/regtest-p-efield/H2O-field.inp | 1 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -15.90320150373305 | -15.9032015 | 0 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | -15.9032015 | QS/regtest-p-efield/H2O-field.inp |
| QS/regtest-p-efield/HF-dfield-gopt.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.70417205608725 | -24.704172060000001 | 0 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | -24.70417206 | QS/regtest-p-efield/HF-dfield-gopt.inp |
| QS/regtest-p-efield/HF-dfield.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.70404339826408 | -24.7040434 | 0 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | -24.7040434 | QS/regtest-p-efield/HF-dfield.inp |
| QS/regtest-p-efield/HF-field-gopt.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.70292863028889 | -24.702928629999999 | 0 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | -24.70292863 | QS/regtest-p-efield/HF-field-gopt.inp |
| QS/regtest-p-efield/HF-field.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.70767796237102 | -24.707677960000002 | 0 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | -24.70767796 | QS/regtest-p-efield/HF-field.inp |
| QS/regtest-p-efield/HF-loc-field-gopt.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.72100063320875 | -24.721000629999999 | 0 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | -24.72100063 | QS/regtest-p-efield/HF-loc-field-gopt.inp |
| QS/regtest-p-efield/HF-loc-field.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -24.70412191165735 | -24.704121910000001 | 0 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | -24.70412191 | QS/regtest-p-efield/HF-loc-field.inp |
| QS/regtest-pao-1/H2O_hybrid_ML.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -17.187378917410030 | -17.18737892 | 0 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | -17.18737892 | QS/regtest-pao-1/H2O_hybrid_ML.inp |
| QS/regtest-pao-1/H2_pao_MD.inp | 2 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -0.116085621247E+01 | -1.160856221 | 0 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | -1.160856221 | QS/regtest-pao-1/H2_pao_MD.inp |
| QS/regtest-pao-1/H2_pao_equi.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -1.160920966911983 | -1.1609208900000001 | 0 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | QS/regtest-pao-1/H2_pao_equi.inp |
| QS/regtest-pao-1/H2_pao_exp.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -1.160920966911983 | -1.1609208900000001 | 0 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | -1.16092089 | QS/regtest-pao-1/H2_pao_exp.inp |
| QS/regtest-pao-1/H2_pao_fock.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -1.160920966911983 | -1.1609208790000001 | 0 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | -1.160920879 | QS/regtest-pao-1/H2_pao_fock.inp |
| QS/regtest-pao-1/H2_pao_gth.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -1.160920966911983 | -1.160920854 | 0 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | -1.160920854 | QS/regtest-pao-1/H2_pao_gth.inp |
| QS/regtest-pao-1/H2_pao_rotinv.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -1.160920966911983 | -1.1609208820000001 | 0 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | -1.160920882 | QS/regtest-pao-1/H2_pao_rotinv.inp |
| QS/regtest-pao-1/H2_ref.inp | 11 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -1.160920966916433 | -1.160920967 | 0 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | -1.160920967 | QS/regtest-pao-1/H2_ref.inp |
| QS/regtest-pao-2/H2O_pao_eq_prim.inp | 11 | 3.0e-09 | 0.0e+00 | 3.0e+05 | -17.202700812326320 | -17.202700830000001 | 0 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | QS/regtest-pao-2/H2O_pao_eq_prim.inp |
| QS/regtest-pao-2/H2O_pao_equi.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.202700812326320 | -17.202700839999999 | 0 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | -17.20270084 | QS/regtest-pao-2/H2O_pao_equi.inp |
| QS/regtest-pao-2/H2O_pao_equi_hybrid.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.202700812326320 | -17.202700830000001 | 0 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | QS/regtest-pao-2/H2O_pao_equi_hybrid.inp |
| QS/regtest-pao-2/H2O_pao_exp.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.202700812326320 | -17.202700830000001 | 0 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | QS/regtest-pao-2/H2O_pao_exp.inp |
| QS/regtest-pao-2/H2O_pao_exp_cluster.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.202700812326320 | -17.202700830000001 | 0 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | QS/regtest-pao-2/H2O_pao_exp_cluster.inp |
| QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp | 2 | 2.0e-05 | 1.5e-05 | 1.3e+00 | -17.2025787384 | -17.20232034 | 0 | -17.20232034 | -17.20232034 | -17.20257874 | -17.20232034 | -17.20232034 | -17.20232034 | -17.20232034 | -17.20232034 | -17.20232034 | -17.20232034 | -17.20232034 | -17.20257874 | -17.20232034 | -17.20232034 | -17.20232034 | -17.20232034 | -17.20232034 | -17.20232034 | -17.20257874 | -17.20257874 | -17.20232034 | -17.20232034 | -17.20257874 | -17.20232034 | -17.20232034 | -17.20232034 | -17.20232034 | QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp |
| QS/regtest-pao-2/H2O_pao_exp_hybrid.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.202700812326320 | -17.202700830000001 | 0 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | -17.20270083 | QS/regtest-pao-2/H2O_pao_exp_hybrid.inp |
| QS/regtest-pao-2/H2O_pao_fock.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.202700812326320 | -17.20270081 | 0 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | QS/regtest-pao-2/H2O_pao_fock.inp |
| QS/regtest-pao-2/H2O_pao_fock_hybrid.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.202700812326320 | -17.20270081 | 0 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | QS/regtest-pao-2/H2O_pao_fock_hybrid.inp |
| QS/regtest-pao-2/H2O_pao_gth.inp | 11 | 9.0e-05 | 0.0e+00 | 9.0e+09 | -17.202700812326320 | -17.20268475 | 0 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | -17.20268475 | QS/regtest-pao-2/H2O_pao_gth.inp |
| QS/regtest-pao-2/H2O_pao_gth_hybrid.inp | 11 | 9.0e-05 | 0.0e+00 | 9.0e+09 | -17.202700812326320 | -17.202681599999998 | 0 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | -17.2026816 | QS/regtest-pao-2/H2O_pao_gth_hybrid.inp |
| QS/regtest-pao-2/H2O_pao_minimal.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -17.140031230468164 | -17.140031230000002 | 0 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | -17.14003123 | QS/regtest-pao-2/H2O_pao_minimal.inp |
| QS/regtest-pao-2/H2O_pao_mixing.inp | 11 | 1.0e-07 | 0.0e+00 | 1.0e+07 | -17.204698253588596 | -17.20469795 | 0 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | -17.20469795 | QS/regtest-pao-2/H2O_pao_mixing.inp |
| QS/regtest-pao-2/H2O_pao_rotinv.inp | 11 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -17.202700812326320 | -17.202692129999999 | 0 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | -17.20269213 | QS/regtest-pao-2/H2O_pao_rotinv.inp |
| QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp | 11 | 1.0e-06 | 5.8e-10 | 1.7e+03 | -17.202700812326320 | -17.20269407 | 0 | -17.20269407 | -17.20269407 | -17.20269407 | -17.20269408 | -17.20269407 | -17.20269408 | -17.20269407 | -17.20269408 | -17.20269408 | -17.20269408 | -17.20269408 | -17.20269408 | -17.20269408 | -17.20269407 | -17.20269407 | -17.20269408 | -17.20269408 | -17.20269408 | -17.20269407 | -17.20269407 | -17.20269407 | -17.20269407 | -17.20269407 | -17.20269407 | -17.20269407 | -17.20269407 | -17.20269407 | QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp |
| QS/regtest-pao-2/H2O_pao_rotinv_restart.inp | 11 | 1.0e-06 | 0.0e+00 | 1.0e+08 | -17.202822380853704 | -17.202811350000001 | 0 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | -17.20281135 | QS/regtest-pao-2/H2O_pao_rotinv_restart.inp |
| QS/regtest-pao-2/H2O_ref.inp | 11 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -17.202700812329230 | -17.20270081 | 0 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | -17.20270081 | QS/regtest-pao-2/H2O_ref.inp |
| QS/regtest-pao-2/H2O_ref2.inp | 11 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -17.202822380856801 | -17.202822380000001 | 0 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | -17.20282238 | QS/regtest-pao-2/H2O_ref2.inp |
| QS/regtest-pao-3/He_pao_initguess_equi.inp | 11 | 5.0e-04 | 0.0e+00 | 5.0e+10 | -2.889334869153459 | -2.8889729129999999 | 0 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | QS/regtest-pao-3/He_pao_initguess_equi.inp |
| QS/regtest-pao-3/He_pao_initguess_exp.inp | 11 | 5.0e-04 | 0.0e+00 | 5.0e+10 | -2.889334869153459 | -2.8889729129999999 | 0 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | QS/regtest-pao-3/He_pao_initguess_exp.inp |
| QS/regtest-pao-3/He_pao_initguess_fock.inp | 11 | 5.0e-04 | 0.0e+00 | 5.0e+10 | -2.889334869153459 | -2.8889729129999999 | 0 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | QS/regtest-pao-3/He_pao_initguess_fock.inp |
| QS/regtest-pao-3/He_pao_initguess_gth.inp | 11 | 5.0e-04 | 0.0e+00 | 5.0e+10 | -2.889334869153459 | -2.8889729129999999 | 0 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | QS/regtest-pao-3/He_pao_initguess_gth.inp |
| QS/regtest-pao-3/He_pao_initguess_rotinv.inp | 11 | 5.0e-04 | 0.0e+00 | 5.0e+10 | -2.889334869153459 | -2.8889729129999999 | 0 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | -2.888972913 | QS/regtest-pao-3/He_pao_initguess_rotinv.inp |
| QS/regtest-pao-3/He_ref.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -2.889334869153459 | -2.8893348689999998 | 0 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | -2.889334869 | QS/regtest-pao-3/He_ref.inp |
| QS/regtest-pao-4/H2_dist_0.7_pao.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -1.162990066005869 | -1.1629900660000001 | 0 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | -1.162990066 | QS/regtest-pao-4/H2_dist_0.7_pao.inp |
| QS/regtest-pao-4/H2_dist_0.9_GP.inp | 11 | 1.0e-04 | 0.0e+00 | 1.0e+10 | -1.153696829898623 | -1.153605591 | 0 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | -1.153605591 | QS/regtest-pao-4/H2_dist_0.9_GP.inp |
| QS/regtest-pao-4/H2_dist_0.9_LAZY.inp | 11 | 5.0e-04 | 0.0e+00 | 5.0e+10 | -1.153696829898623 | -1.153510619 | 0 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | -1.153510619 | QS/regtest-pao-4/H2_dist_0.9_LAZY.inp |
| QS/regtest-pao-4/H2_dist_0.9_NN.inp | 11 | 1.0e-04 | 0.0e+00 | 1.0e+10 | -1.153696829898623 | -1.1536023740000001 | 0 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | -1.153602374 | QS/regtest-pao-4/H2_dist_0.9_NN.inp |
| QS/regtest-pao-4/H2_dist_0.9_pao.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -1.153696829899648 | -1.1536968299999999 | 0 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | -1.15369683 | QS/regtest-pao-4/H2_dist_0.9_pao.inp |
| QS/regtest-pao-4/H2_dist_1.2_pao.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -1.105593015895884 | -1.105593016 | 0 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | -1.105593016 | QS/regtest-pao-4/H2_dist_1.2_pao.inp |
| QS/regtest-pexsi/rho_mixing_pexsi.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -43.839713739029456 | -43.839713740000001 | 0 | -43.83971374 | -43.83971374 | -43.83971374 | -43.83971374 | -43.83971374 | -43.83971374 | -43.83971374 | -43.83971374 | -43.83971374 | -43.83971374 | -43.83971374 | -43.83971374 | -43.83971374 | -43.83971374 | QS/regtest-pexsi/rho_mixing_pexsi.inp | |||||||||||||
| QS/regtest-pexsi/test_entropic_pexsi.inp | 11 | 6.0e-11 | 3.2e-10 | 1.9e-01 | -31.161826985004726 | -31.161826990000002 | 4 | -31.16182699 | -31.16182698 | -31.16182699 | -31.16182698 | -31.16182699 | -31.16182699 | -31.16182698 | -31.16182699 | -31.16182699 | -31.16182699 | -31.16182698 | -31.16182699 | -31.16182699 | -31.16182699 | QS/regtest-pexsi/test_entropic_pexsi.inp | |||||||||||||
| QS/regtest-pexsi/test_pexsi.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -103.006481139376916 | -103.0064811 | 0 | -103.0064811 | -103.0064811 | -103.0064811 | -103.0064811 | -103.0064811 | -103.0064811 | -103.0064811 | -103.0064811 | -103.0064811 | -103.0064811 | -103.0064811 | -103.0064811 | -103.0064811 | -103.0064811 | QS/regtest-pexsi/test_pexsi.inp | |||||||||||||
| QS/regtest-pexsi/test_pexsi_md.inp | 11 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -17.161733577340730 | -17.16173358 | 0 | -17.16173358 | -17.16173358 | -17.16173358 | -17.16173358 | -17.16173358 | -17.16173358 | -17.16173358 | -17.16173358 | -17.16173358 | -17.16173358 | -17.16173358 | -17.16173358 | -17.16173358 | -17.16173358 | QS/regtest-pexsi/test_pexsi_md.inp | |||||||||||||
| QS/regtest-plus_u/H2O-rks-diag-lowdin.inp | 24 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.07674874415138 | 0.076748744150000006 | 0 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | 0.07674874415 | QS/regtest-plus_u/H2O-rks-diag-lowdin.inp |
| QS/regtest-plus_u/H2O-rks-diag-mulliken.inp | 24 | 2.0e-11 | 0.0e+00 | 2.0e+03 | 0.04016461029714 | 0.0401646103 | 0 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | 0.0401646103 | QS/regtest-plus_u/H2O-rks-diag-mulliken.inp |
| QS/regtest-plus_u/H2O-rks-diag.inp | 24 | 1.0e-11 | 0.0e+00 | 1.0e+03 | 0.0081038814259000000 | 0.0081038814259999994 | 0 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | 0.008103881426 | QS/regtest-plus_u/H2O-rks-diag.inp |
| QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp | 24 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.07674870925125 | 0.076748709250000005 | 0 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | 0.07674870925 | QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp |
| QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp | 24 | 9.0e-08 | 1.5e-09 | 6.0e+01 | 0.04016161493608 | 0.04016161494 | 0 | 0.04016161493 | 0.04016161493 | 0.04016161495 | 0.04016161489 | 0.04016161495 | 0.04016161494 | 0.04016161494 | 0.04016161494 | 0.04016161491 | 0.04016161495 | 0.04016161492 | 0.04016161493 | 0.040161615 | 0.04016161495 | 0.04016161496 | 0.04016161494 | 0.04016161493 | 0.04016161492 | 0.0401616149 | 0.04016161493 | 0.04016161497 | 0.04016161494 | 0.04016161488 | 0.04016161499 | 0.04016161496 | 0.04016161494 | 0.04016161488 | QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp |
| QS/regtest-plus_u/H2O-rks-otcg.inp | 24 | 2.0e-07 | 1.9e-09 | 1.1e+02 | 0.0081042461219499994 | 0.0081042462020000008 | 0 | 0.008104246201 | 0.008104246201 | 0.008104246195 | 0.00810424621 | 0.008104246204 | 0.008104246197 | 0.008104246216 | 0.008104246197 | 0.008104246211 | 0.008104246216 | 0.008104246206 | 0.008104246217 | 0.008104246196 | 0.008104246196 | 0.008104246189 | 0.008104246204 | 0.008104246205 | 0.008104246202 | 0.008104246192 | 0.008104246196 | 0.008104246199 | 0.008104246209 | 0.008104246204 | 0.008104246199 | 0.00810424619 | 0.008104246204 | 0.008104246203 | QS/regtest-plus_u/H2O-rks-otcg.inp |
| QS/regtest-plus_u/H2O-rks-u_ramping.inp | 24 | 1.0e-06 | 1.7e-09 | 5.7e+02 | 0.0401615789381200020 | 0.040161579070000002 | 0 | 0.04016157907 | 0.04016157907 | 0.04016157908 | 0.04016157906 | 0.04016157909 | 0.04016157906 | 0.04016157908 | 0.04016157905 | 0.04016157907 | 0.04016157905 | 0.04016157906 | 0.04016157906 | 0.04016157903 | 0.0401615791 | 0.04016157905 | 0.04016157906 | 0.04016157908 | 0.04016157906 | 0.04016157907 | 0.040161579 | 0.04016157907 | 0.04016157904 | 0.04016157908 | 0.04016157908 | 0.04016157908 | 0.04016157904 | 0.04016157907 | QS/regtest-plus_u/H2O-rks-u_ramping.inp |
| QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp | 24 | 1.0e-06 | 1.2e-09 | 8.0e+02 | 0.0401603036212100010 | 0.040160303690000003 | 0 | 0.04016030371 | 0.04016030367 | 0.04016030367 | 0.04016030372 | 0.04016030371 | 0.0401603037 | 0.04016030369 | 0.04016030368 | 0.04016030367 | 0.04016030372 | 0.04016030365 | 0.04016030372 | 0.04016030368 | 0.04016030374 | 0.0401603037 | 0.04016030368 | 0.04016030372 | 0.04016030369 | 0.04016030368 | 0.0401603037 | 0.04016030368 | 0.04016030368 | 0.0401603037 | 0.04016030374 | 0.04016030368 | 0.04016030369 | 0.04016030368 | QS/regtest-plus_u/H2O-rks-u_ramping_reset.inp |
| QS/regtest-plus_u/H2O-uks-diag-lowdin.inp | 24 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.08364867485442 | 0.083648674849999993 | 0 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | 0.08364867485 | QS/regtest-plus_u/H2O-uks-diag-lowdin.inp |
| QS/regtest-plus_u/H2O-uks-diag-mulliken.inp | 24 | 5.0e-13 | 0.0e+00 | 5.0e+01 | 0.04340509184236 | 0.04340509184 | 0 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | 0.04340509184 | QS/regtest-plus_u/H2O-uks-diag-mulliken.inp |
| QS/regtest-plus_u/H2O-uks-diag.inp | 24 | 3.0e-12 | 0.0e+00 | 3.0e+02 | 0.0070826097691200000 | 0.0070826097690000001 | 0 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | 0.007082609769 | QS/regtest-plus_u/H2O-uks-diag.inp |
| QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp | 24 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 0.08365011953223 | 0.083650119529999997 | 0 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | 0.08365011953 | QS/regtest-plus_u/H2O-uks-otcg-lowdin.inp |
| QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp | 24 | 2.0e-08 | 0.0e+00 | 2.0e+06 | 0.04340807378205 | 0.04340807378 | 0 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | 0.04340807378 | QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp |
| QS/regtest-plus_u/H2O-uks-otcg.inp | 24 | 1.0e-07 | 8.5e-10 | 1.2e+02 | 0.0070825676291199997 | 0.0070825674499999996 | 0 | 0.007082567446 | 0.007082567453 | 0.007082567453 | 0.007082567448 | 0.007082567449 | 0.007082567454 | 0.007082567455 | 0.007082567444 | 0.007082567456 | 0.00708256745 | 0.007082567453 | 0.007082567454 | 0.00708256745 | 0.007082567448 | 0.007082567453 | 0.007082567452 | 0.00708256745 | 0.00708256745 | 0.007082567447 | 0.007082567447 | 0.00708256745 | 0.007082567447 | 0.007082567449 | 0.007082567448 | 0.007082567448 | 0.007082567456 | 0.007082567449 | QS/regtest-plus_u/H2O-uks-otcg.inp |
| QS/regtest-plus_u/H2O-uks-u_ramping.inp | 24 | 3.0e-07 | 1.2e-09 | 2.4e+02 | 0.0401667259122000030 | 0.040166725620000003 | 0 | 0.04016672564 | 0.04016672564 | 0.04016672562 | 0.04016672557 | 0.04016672561 | 0.04016672567 | 0.04016672561 | 0.04016672564 | 0.04016672562 | 0.0401667256 | 0.04016672559 | 0.04016672562 | 0.04016672561 | 0.04016672563 | 0.04016672563 | 0.04016672559 | 0.04016672563 | 0.0401667256 | 0.0401667256 | 0.04016672566 | 0.04016672563 | 0.04016672561 | 0.04016672562 | 0.04016672565 | 0.04016672559 | 0.04016672562 | 0.04016672563 | QS/regtest-plus_u/H2O-uks-u_ramping.inp |
| QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp | 24 | 3.0e-07 | 5.0e-10 | 6.0e+02 | 0.0401651853272299990 | 0.040165185190000001 | 0 | 0.0401651852 | 0.0401651852 | 0.04016518519 | 0.04016518517 | 0.0401651852 | 0.04016518521 | 0.04016518518 | 0.04016518518 | 0.04016518519 | 0.04016518519 | 0.04016518519 | 0.04016518519 | 0.04016518519 | 0.04016518519 | 0.04016518519 | 0.04016518518 | 0.0401651852 | 0.04016518519 | 0.04016518519 | 0.04016518521 | 0.04016518518 | 0.04016518517 | 0.04016518517 | 0.04016518519 | 0.04016518521 | 0.0401651852 | 0.04016518518 | QS/regtest-plus_u/H2O-uks-u_ramping_reset.inp |
| QS/regtest-pod/ethylene-pbe-4A.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -26.56120428945601 | -26.561204289999999 | 0 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | -26.56120429 | QS/regtest-pod/ethylene-pbe-4A.inp |
| QS/regtest-pod/furane-pbe-4A.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -80.83277823390648 | -80.832778230000002 | 0 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | -80.83277823 | QS/regtest-pod/furane-pbe-4A.inp |
| QS/regtest-pod/helium-pbe-3A.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -5.07324596212970 | -5.0732459619999997 | 0 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | -5.073245962 | QS/regtest-pod/helium-pbe-3A.inp |
| QS/regtest-pod/helium-pbe-4A.inp | 1 | 1.0e-06 | 8.4e-08 | 1.2e+01 | -5.08059541375963 | -5.0805954140000003 | 0 | -5.080595414 | -5.080595414 | -5.080595413 | -5.080595414 | -5.080595413 | -5.080595414 | -5.080595414 | -5.080595414 | -5.080595414 | -5.080595414 | -5.080595414 | -5.080595412 | -5.080595414 | -5.080595413 | -5.080595412 | -5.080595414 | -5.080595414 | -5.080595414 | -5.080594985 | -5.080595413 | -5.080595411 | -5.080595414 | -5.080595414 | -5.080595414 | -5.080595414 | -5.080595414 | -5.080595414 | QS/regtest-pod/helium-pbe-4A.inp |
| QS/regtest-pod/helium-pbe-5A.inp | 1 | 1.0e-06 | 2.8e-09 | 3.6e+02 | -5.08297661548146 | -5.0829766640000003 | 0 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976678 | -5.082976664 | -5.082976678 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | -5.082976664 | QS/regtest-pod/helium-pbe-5A.inp |
| QS/regtest-polar/H2O_md_polar.inp | 60 | 6.0e-04 | 2.9e-04 | 2.0e+00 | 0.619379304308 | 0.61928820630000003 | 0 | 0.6194703732 | 0.6194703732 | 0.6193753301 | 0.619262469 | 0.619262469 | 0.6192882063 | 0.6192882063 | 0.6192882063 | 0.6192882063 | 0.6192882063 | 0.6192882063 | 0.6193793043 | 0.6192882063 | 0.6194703732 | 0.6192882063 | 0.6192882063 | 0.6194703732 | 0.6192882063 | 0.6193753301 | 0.6194228305 | 0.6194703732 | 0.6194703732 | 0.6194228305 | 0.619262469 | 0.619262469 | 0.6194703732 | 0.6194703732 | QS/regtest-polar/H2O_md_polar.inp |
| QS/regtest-polar/h2o_LRraman.inp | 60 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 0.006179870499 | 0.0061798704989999998 | 0 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | 0.006179870499 | QS/regtest-polar/h2o_LRraman.inp |
| QS/regtest-polar/h2o_LRraman_LRI.inp | 60 | 4.0e-04 | 9.1e-05 | 4.4e+00 | 0.004283834553 | 0.0042836135799999998 | 0 | 0.004283636482 | 0.004283636482 | 0.004283561111 | 0.004283616818 | 0.004283614473 | 0.004283609128 | 0.004283612777 | 0.004284005485 | 0.004284005485 | 0.004284005485 | 0.004284005485 | 0.004283553384 | 0.00428361358 | 0.004283611596 | 0.004283611615 | 0.004283547913 | 0.004283545856 | 0.00428354318 | 0.004283437511 | 0.004283440923 | 0.004283635506 | 0.004283638318 | 0.004283557485 | 0.004283616145 | 0.004283840344 | 0.004283586837 | 0.004283614558 | QS/regtest-polar/h2o_LRraman_LRI.inp |
| QS/regtest-polar/h2o_LRraman_loc.inp | 60 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 0.009267643345 | 0.0092676433449999998 | 0 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | 0.009267643345 | QS/regtest-polar/h2o_LRraman_loc.inp |
| QS/regtest-polar/h2o_LRraman_noort.inp | 60 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 0.020215112241 | 0.020215112239999999 | 0 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | 0.02021511224 | QS/regtest-polar/h2o_LRraman_noort.inp |
| QS/regtest-polar/xTB_LRraman.inp | 60 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 0.807352993847 | 0.80735299380000003 | 0 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | QS/regtest-polar/xTB_LRraman.inp |
| QS/regtest-polar/xTB_LRraman_loc.inp | 60 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 0.807352993847 | 0.80735299380000003 | 0 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | 0.8073529938 | QS/regtest-polar/xTB_LRraman_loc.inp |
| QS/regtest-properties/resp/CH3OH_nonperiodic.inp | 51 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 4.418290 | 4.4182899999999998 | 0 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | 4.41829 | QS/regtest-properties/resp/CH3OH_nonperiodic.inp |
| QS/regtest-properties/resp/CH3OH_periodic.inp | 51 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 2.456029 | 2.456029 | 0 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | 2.456029 | QS/regtest-properties/resp/CH3OH_periodic.inp |
| QS/regtest-properties/resp/CH3OH_periodic_repeat.inp | 51 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -4.871712 | -4.8717119999999996 | 0 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | -4.871712 | QS/regtest-properties/resp/CH3OH_periodic_repeat.inp |
| QS/regtest-properties/resp/graphite.inp | 51 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.073313 | -1.073313 | 0 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | -1.073313 | QS/regtest-properties/resp/graphite.inp |
| QS/regtest-properties/resp/graphite_REPEAT.inp | 51 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.006058 | 0.006058 | 0 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | 0.006058 | QS/regtest-properties/resp/graphite_REPEAT.inp |
| QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -21.074470225560631 | -21.074470229999999 | 0 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | -21.07447023 | QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp | |
| QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -21.074471695486011 | -21.0744717 | 0 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | -21.0744717 | QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp | |
| QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21.074667262658934 | -21.074667259999998 | 0 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | -21.07466726 | QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp | |
| QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21.07468629467315 | -21.074686289999999 | 0 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp | |
| QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21.07438829550814 | -21.074388299999999 | 0 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | -21.0743883 | QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp | |
| QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21.07468629467315 | -21.074686289999999 | 0 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | -21.07468629 | QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp | |
| QS/regtest-ps-implicit-1-1/Ar_periodic.inp | 1 | 2.0e-09 | 0.0e+00 | 2.0e+05 | -21.074667254237461 | -21.074667250000001 | 0 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | -21.07466725 | QS/regtest-ps-implicit-1-1/Ar_periodic.inp | |
| QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21.074670136724301 | -21.074670139999998 | 0 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | -21.07467014 | QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp | |
| QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21.074668222090018 | -21.07466822 | 0 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | -21.07466822 | QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp | |
| QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21.074386262302514 | -21.074386260000001 | 0 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | -21.07438626 | QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp | |
| QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -21.074668777975461 | -21.07466878 | 0 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | -21.07466878 | QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp | |
| QS/regtest-ps-implicit-1-2/Ar_neumann.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -21.074532520129981 | -21.074532520000002 | 0 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | -21.07453252 | QS/regtest-ps-implicit-1-2/Ar_neumann.inp | |
| QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -31.31642933739782 | -31.316429339999999 | 0 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | -31.31642934 | QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp | |
| QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -21.07446806132567 | -21.074468060000001 | 0 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | -21.07446806 | QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp | |
| QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp | 1 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -21.074468020161298 | -21.074468020000001 | 0 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | -21.07446802 | QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp | |
| QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -21.074467624675577 | -21.07446762 | 0 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | -21.07446762 | QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp | |
| QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -33.088693607109207 | -33.08869361 | 0 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | -33.08869361 | QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp | |
| QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.219858377889120 | -17.219858380000002 | 0 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | -17.21985838 | QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp |
| QS/regtest-ps-implicit-2-1/H2O_periodic.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.23756105673132 | -17.237561060000001 | 0 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | -17.23756106 | QS/regtest-ps-implicit-2-1/H2O_periodic.inp |
| QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.480570779548886 | -0.48057077949999999 | 0 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | -0.4805707795 | QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp |
| QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp | 11 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -0.240556884153805 | -0.24055688419999999 | 0 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | -0.2405568842 | QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp |
| QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.23324626886945 | -17.233246269999999 | 0 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | -17.23324627 | QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp |
| QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.23057683721551 | -17.230576840000001 | 0 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | -17.23057684 | QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp |
| QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.224464501922753 | -17.2244645 | 0 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | -17.2244645 | QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp |
| QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.23631232134796 | -17.23631232 | 0 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | -17.23631232 | QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp |
| QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.32193400041273 | -17.321933999999999 | 0 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | -17.321934 | QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp |
| QS/regtest-rel/Hg_rel.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -19596.665356255707593 | -19596.665359999999 | 0 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | -19596.66536 | QS/regtest-rel/Hg_rel.inp |
| QS/regtest-rel/h2o-1.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -75.93975427735262 | -75.939754280000002 | 0 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | -75.93975428 | QS/regtest-rel/h2o-1.inp |
| QS/regtest-rel/h2o-2.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -75.93978939364264 | -75.939789390000001 | 0 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | -75.93978939 | QS/regtest-rel/h2o-2.inp |
| QS/regtest-rel/h2o-3.inp | 1 | 7.0e-11 | 1.3e-10 | 5.3e-01 | -75.94409355435376 | -75.944093550000005 | 8 | -75.94409355 | -75.94409355 | -75.94409355 | -75.94409355 | -75.94409356 | -75.94409355 | -75.94409356 | -75.94409356 | -75.94409356 | -75.94409355 | -75.94409355 | -75.94409355 | -75.94409356 | -75.94409355 | -75.94409355 | -75.94409355 | -75.94409355 | -75.94409355 | -75.94409355 | -75.94409355 | -75.94409356 | -75.94409355 | -75.94409355 | -75.94409356 | -75.94409355 | -75.94409356 | -75.94409355 | QS/regtest-rel/h2o-3.inp |
| QS/regtest-rel/h2o-4.inp | 1 | 6.0e-11 | 0.0e+00 | 6.0e+03 | -75.95928403905509 | -75.95928404 | 0 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | -75.95928404 | QS/regtest-rel/h2o-4.inp |
| QS/regtest-rel/h2o-5.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -75.51398967168370 | -75.513989670000001 | 0 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | -75.51398967 | QS/regtest-rel/h2o-5.inp |
| QS/regtest-ri-laplace-mp2-cubic-2/CH3_md.inp | 11 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -7.305999531027744 | -7.3059995310000003 | 0 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | -7.305999531 | QS/regtest-ri-laplace-mp2-cubic-2/CH3_md.inp | ||
| QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_admm.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.374161311241036 | -17.374161310000002 | 0 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | -17.37416131 | QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_admm.inp | ||
| QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_meta.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.098390876814651 | -17.09839088 | 0 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | -17.09839088 | QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_meta.inp | ||
| QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_stress.inp | 31 | 1.0e-05 | 8.5e-07 | 1.2e+01 | -1.06026734706E+01 | -10.6026755 | 0 | -10.6026755 | -10.6026755 | -10.60267556 | -10.60267347 | -10.6026783 | -10.60267347 | -10.60267347 | -10.6026755 | -10.6026755 | -10.6026755 | -10.6026755 | -10.60267347 | -10.60267347 | -10.60267594 | -10.60266653 | -10.60267147 | -10.60267742 | -10.60267639 | -10.60267347 | -10.60267347 | -10.60267556 | -10.60267347 | -10.60267569 | -10.6026755 | -10.60267347 | QS/regtest-ri-laplace-mp2-cubic-2/H2O_dh_stress.inp | ||
| QS/regtest-ri-laplace-mp2-cubic-2/H2O_md.inp | 11 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -17.035040060195037 | -17.03504006 | 0 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | -17.03504006 | QS/regtest-ri-laplace-mp2-cubic-2/H2O_md.inp | ||
| QS/regtest-ri-laplace-mp2-cubic-2/H2O_md_periodic.inp | 11 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -17.072819528277421 | -17.07281953 | 0 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | -17.07281953 | QS/regtest-ri-laplace-mp2-cubic-2/H2O_md_periodic.inp | ||
| QS/regtest-ri-laplace-mp2-cubic/CH3.inp | 11 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -7.292329550653840 | -7.2923295509999999 | 0 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | QS/regtest-ri-laplace-mp2-cubic/CH3.inp | ||
| QS/regtest-ri-laplace-mp2-cubic/CH3_svd.inp | 11 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -7.292329550653842 | -7.2923295509999999 | 0 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | -7.292329551 | QS/regtest-ri-laplace-mp2-cubic/CH3_svd.inp | ||
| QS/regtest-ri-laplace-mp2-cubic/H2O.inp | 11 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -17.049937448546480 | -17.049937450000002 | 0 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | -17.04993745 | QS/regtest-ri-laplace-mp2-cubic/H2O.inp | ||
| QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp | 11 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -7.261764758834913 | -7.2617647590000001 | 0 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp | ||
| QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3_svd.inp | 11 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -7.261764758835884 | -7.2617647590000001 | 0 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | -7.261764759 | QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3_svd.inp | ||
| QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.005053920483377 | -17.005053920000002 | 0 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | -17.00505392 | QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp | ||
| QS/regtest-ri-mp2-opt/opt_basis_O_auto_gen.inp | 57 | 1.0e-04 | 8.2e-08 | 1.2e+03 | -0.097002051066109998 | -0.097002050209999996 | 0 | -0.09700205594 | -0.09700205594 | -0.09700205558 | -0.09700205007 | -0.09700205389 | -0.09700204631 | -0.09700205132 | -0.09700204983 | -0.09700204983 | -0.09700204983 | -0.09700204983 | -0.09700205326 | -0.09700204748 | -0.0970020499 | -0.09700204567 | -0.09700205817 | -0.09700205158 | -0.09700205561 | -0.09700204689 | -0.09700205327 | -0.09700204665 | -0.09700205439 | -0.09700205021 | -0.09700204889 | -0.09700205458 | QS/regtest-ri-mp2-opt/opt_basis_O_auto_gen.inp | ||
| QS/regtest-ri-mp2-opt/opt_basis_O_ext_init.inp | 57 | 9.0e-06 | 5.0e-09 | 1.8e+03 | -0.097046226431369995 | -0.097046226429999993 | 0 | -0.09704622692 | -0.09704622692 | -0.09704622674 | -0.09704622656 | -0.09704622634 | -0.0970462266 | -0.09704622633 | -0.09704622643 | -0.09704622643 | -0.09704622643 | -0.09704622643 | -0.09704622643 | -0.09704622629 | -0.09704622664 | -0.09704622648 | -0.09704622691 | -0.09704622629 | -0.09704622642 | -0.09704622598 | -0.09704622652 | -0.09704622663 | -0.09704622666 | -0.09704622632 | -0.09704622631 | -0.09704622625 | QS/regtest-ri-mp2-opt/opt_basis_O_ext_init.inp | ||
| QS/regtest-ri-mp2-opt/opt_basis_O_num_func.inp | 57 | 4.0e-05 | 3.8e-06 | 1.0e+01 | -0.097065881652240005 | -0.097065884099999999 | 0 | -0.09706589321 | -0.09706589321 | -0.09706590086 | -0.09706585993 | -0.09706589506 | -0.09706582117 | -0.09706572797 | -0.09706587164 | -0.09706587164 | -0.09706587164 | -0.09706587164 | -0.09706590091 | -0.09706551348 | -0.09706593816 | -0.09706564734 | -0.0970658841 | -0.09706566256 | -0.09706594186 | -0.09706593468 | -0.0970658076 | -0.0970658946 | -0.09706552845 | -0.09706590324 | -0.09706589072 | -0.0970659701 | QS/regtest-ri-mp2-opt/opt_basis_O_num_func.inp | ||
| QS/regtest-ri-mp2/RI_MP2_CH3.inp | 11 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -7.284101370683143 | -7.2841013710000002 | 0 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | QS/regtest-ri-mp2/RI_MP2_CH3.inp | ||
| QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp | 11 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -7.283986189880400 | -7.2839861900000002 | 0 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | -7.28398619 | QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp | ||
| QS/regtest-ri-mp2/RI_MP2_CH3_single_group.inp | 11 | 7.0e-14 | 0.0e+00 | 7.0e+00 | -7.284101370683143 | -7.2841013710000002 | 0 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | -7.284101371 | QS/regtest-ri-mp2/RI_MP2_CH3_single_group.inp | ||
| QS/regtest-ri-mp2/RI_MP2_H2O.inp | 11 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -17.182557669712715 | -17.182557670000001 | 0 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | -17.18255767 | QS/regtest-ri-mp2/RI_MP2_H2O.inp | ||
| QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -17.054236987683787 | -17.05423699 | 0 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | -17.05423699 | QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp | ||
| QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp | 11 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -17.056851399429092 | -17.056851399999999 | 0 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | -17.0568514 | QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp | ||
| QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp | 11 | 3.0e-10 | 0.0e+00 | 3.0e+04 | -17.049485626823419 | -17.04948563 | 0 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | -17.04948563 | QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp | ||
| QS/regtest-ri-rpa-axk/RPA_AXK_H2O.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.314245724313864 | -17.314245719999999 | 0 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | -17.31424572 | QS/regtest-ri-rpa-axk/RPA_AXK_H2O.inp | ||
| QS/regtest-ri-rpa-axk/RPA_AXK_H2O_svd.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.314244711493288 | -17.314244710000001 | 0 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | -17.31424471 | QS/regtest-ri-rpa-axk/RPA_AXK_H2O_svd.inp | ||
| QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_CH3.inp | 11 | 5.0e-08 | 0.0e+00 | 5.0e+06 | -7.515607384605213 | -7.515607385 | 0 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | -7.515607385 | QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_CH3.inp | ||
| QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O.inp | 11 | 5.0e-08 | 2.4e-09 | 2.1e+01 | -16.994618476831036 | -16.99461848 | 0 | -16.99461847 | -16.99461847 | -16.99461851 | -16.99461848 | -16.99461852 | -16.99461848 | -16.99461848 | -16.99461848 | -16.99461848 | -16.99461848 | -16.99461848 | -16.99461848 | -16.99461848 | -16.9946185 | -16.99461847 | -16.99461848 | -16.99461851 | -16.99461844 | -16.99461848 | -16.99461848 | -16.99461851 | -16.99461848 | -16.99461848 | -16.99461848 | -16.99461847 | QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O.inp | ||
| QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE.inp | 11 | 5.0e-08 | 3.7e-08 | 1.4e+00 | -17.057843090414949 | -17.057843030000001 | 0 | -17.05784304 | -17.05784304 | -17.05784269 | -17.05784309 | -17.05784292 | -17.05784309 | -17.05784309 | -17.05784303 | -17.05784303 | -17.05784303 | -17.05784303 | -17.05784309 | -17.05784309 | -17.05784284 | -17.05784268 | -17.0578424 | -17.05784304 | -17.0578425 | -17.05784309 | -17.05784309 | -17.05784269 | -17.05784309 | -17.05784278 | -17.05784303 | -17.05784328 | QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE.inp | ||
| QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp | 11 | 5.0e-08 | 6.4e-08 | 7.8e-01 | -17.066232490836303 | -17.066232809999999 | 2 | -17.06623289 | -17.06623289 | -17.06623302 | -17.06623249 | -17.0662327 | -17.06623249 | -17.06623249 | -17.06623283 | -17.06623283 | -17.06623283 | -17.06623283 | -17.06623249 | -17.06623249 | -17.06623284 | -17.06623289 | -17.06623293 | -17.06623172 | -17.06623182 | -17.06623249 | -17.06623249 | -17.06623302 | -17.06623249 | -17.06623252 | -17.06623283 | -17.06623281 | QS/regtest-ri-rpa-grad/RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp | ||
| QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -1.169521790614493 | -1.169521791 | 0 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | -1.169521791 | QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp | ||
| QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -0.985759720085668 | -0.98575972010000001 | 0 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | -0.9857597201 | QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp | ||
| QS/regtest-ri-rpa/RI_RPA_CH3.inp | 11 | 7.0e-12 | 0.0e+00 | 7.0e+02 | -7.415612316027350 | -7.4156123159999998 | 0 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | -7.415612316 | QS/regtest-ri-rpa/RI_RPA_CH3.inp | ||
| QS/regtest-ri-rpa/RI_RPA_H2O.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.145691221376179 | -17.14569122 | 0 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | QS/regtest-ri-rpa/RI_RPA_H2O.inp | ||
| QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.160204463746162 | -17.160204459999999 | 0 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | -17.16020446 | QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp | ||
| QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.122863632433685 | -17.122863630000001 | 0 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | -17.12286363 | QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp | ||
| QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.125217824055699 | -17.12521782 | 0 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | -17.12521782 | QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp | ||
| QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp | 11 | 7.0e-09 | 0.0e+00 | 7.0e+05 | -17.145691221376179 | -17.14569122 | 0 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp | ||
| QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.145691263471381 | -17.14569126 | 0 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | -17.14569126 | QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp | ||
| QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.145538849244058 | -17.145538850000001 | 0 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | -17.14553885 | QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp | ||
| QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric_svd.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.145530117968583 | -17.14553012 | 0 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | -17.14553012 | QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric_svd.inp | ||
| QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.145691221376168 | -17.14569122 | 0 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | -17.14569122 | QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp | ||
| QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -0.51012290148468298 | -0.51012290149999995 | 0 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | -0.5101229015 | QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp | ||
| QS/regtest-rma-3D/H2-big-nimages.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808422055041138 | -27.808422060000002 | 0 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | QS/regtest-rma-3D/H2-big-nimages.inp | ||
| QS/regtest-rma-3D/H2O-32-dftb-ls-2.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32.574187281046811 | -32.574187279999997 | 0 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | QS/regtest-rma-3D/H2O-32-dftb-ls-2.inp | ||
| QS/regtest-rma-3D/H2O-32-dftb-ls-2_mult.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32.574187281046811 | -32.574187279999997 | 0 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | QS/regtest-rma-3D/H2O-32-dftb-ls-2_mult.inp | ||
| QS/regtest-rma-3D/H2O-6.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14603641519601 | -17.146036420000001 | 0 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | QS/regtest-rma-3D/H2O-6.inp | ||
| QS/regtest-rma-3D/H2O-OT-ASPC-1.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.13993294752105 | -17.139932949999999 | 0 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | QS/regtest-rma-3D/H2O-OT-ASPC-1.inp | ||
| QS/regtest-rma-3D/H2O_grad_gpw.inp | 11 | 7.0e-08 | 8.8e-09 | 7.9e+00 | -16.990049367524865 | -16.990049370000001 | 0 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004922 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004949 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004937 | QS/regtest-rma-3D/H2O_grad_gpw.inp | ||
| QS/regtest-rma/H2-big-nimages.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808422055041138 | -27.808422060000002 | 0 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | QS/regtest-rma/H2-big-nimages.inp | ||
| QS/regtest-rma/H2-big-nimages_clusters.inp | 11 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -27.808422055041142 | -27.808422060000002 | 0 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | -27.80842206 | QS/regtest-rma/H2-big-nimages_clusters.inp | ||
| QS/regtest-rma/H2O-32-dftb-ls-2.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32.574187281046811 | -32.574187279999997 | 0 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | QS/regtest-rma/H2O-32-dftb-ls-2.inp | ||
| QS/regtest-rma/H2O-32-dftb-ls-2_mult.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -32.574187281046811 | -32.574187279999997 | 0 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | -32.57418728 | QS/regtest-rma/H2O-32-dftb-ls-2_mult.inp | ||
| QS/regtest-rma/H2O-6.inp | 1 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -17.14603641519601 | -17.146036420000001 | 0 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | -17.14603642 | QS/regtest-rma/H2O-6.inp | ||
| QS/regtest-rma/H2O-OT-ASPC-1.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.13993294752105 | -17.139932949999999 | 0 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | QS/regtest-rma/H2O-OT-ASPC-1.inp | ||
| QS/regtest-rma/H2O-OT-ASPC-1_clusters.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.13993294752105 | -17.139932949999999 | 0 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | -17.13993295 | QS/regtest-rma/H2O-OT-ASPC-1_clusters.inp | ||
| QS/regtest-rma/H2O_grad_gpw.inp | 11 | 7.0e-08 | 8.8e-09 | 7.9e+00 | -16.990049367524879 | -16.990049370000001 | 0 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004922 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004949 | -16.99004945 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004937 | -16.99004945 | -16.99004937 | QS/regtest-rma/H2O_grad_gpw.inp | ||
| QS/regtest-rpa-cubic-scaling-2/CH3_md_admm.inp | 11 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -7.358442899510273 | -7.3584429 | 0 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | -7.3584429 | QS/regtest-rpa-cubic-scaling-2/CH3_md_admm.inp | ||
| QS/regtest-rpa-cubic-scaling-2/CH3_md_periodic.inp | 11 | 5.0e-08 | 3.0e-08 | 1.7e+00 | -6.826364548206040 | -6.8263645479999999 | 0 | -6.82636455 | -6.82636455 | -6.826364544 | -6.826364548 | -6.82636454 | -6.826364548 | -6.826364548 | -6.82636455 | -6.82636455 | -6.82636455 | -6.82636455 | -6.826364548 | -6.826364548 | -6.826364753 | -6.82636455 | -6.826364547 | -6.826364544 | -6.826364748 | -6.826364548 | -6.826364548 | -6.826364544 | -6.826364548 | -6.826364544 | -6.82636455 | -6.826364549 | QS/regtest-rpa-cubic-scaling-2/CH3_md_periodic.inp | ||
| QS/regtest-rpa-cubic-scaling-2/H2O_dh_admm.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.396989762637503 | -17.396989900000001 | 0 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | -17.3969899 | QS/regtest-rpa-cubic-scaling-2/H2O_dh_admm.inp | ||
| QS/regtest-rpa-cubic-scaling-2/H2O_dh_meta.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.170279640063168 | -17.17027964 | 0 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | -17.17027964 | QS/regtest-rpa-cubic-scaling-2/H2O_dh_meta.inp | ||
| QS/regtest-rpa-cubic-scaling-2/H2O_dh_stress.inp | 31 | 1.0e-05 | 1.1e-08 | 9.5e+02 | 2.47150975818E+01 | 24.715097579999998 | 0 | 24.71509758 | 24.71509758 | 24.71509762 | 24.71509758 | 24.71509762 | 24.71509758 | 24.71509758 | 24.71509758 | 24.71509758 | 24.71509758 | 24.71509758 | 24.71509758 | 24.71509758 | 24.71509758 | 24.71509732 | 24.71509734 | 24.71509757 | 24.7150976 | 24.71509758 | 24.71509758 | 24.71509762 | 24.71509758 | 24.71509758 | 24.71509758 | 24.71509736 | QS/regtest-rpa-cubic-scaling-2/H2O_dh_stress.inp | ||
| QS/regtest-rpa-cubic-scaling-2/H2O_md.inp | 11 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -17.139274110248543 | -17.139274109999999 | 0 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | -17.13927411 | QS/regtest-rpa-cubic-scaling-2/H2O_md.inp | ||
| QS/regtest-rpa-cubic-scaling-2/H2O_md_periodic.inp | 11 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -17.152310315958466 | -17.152310320000002 | 0 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | -17.15231032 | QS/regtest-rpa-cubic-scaling-2/H2O_md_periodic.inp | ||
| QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -2.119159936957426 | -2.1191599320000001 | 0 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | -2.119159932 | QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp | ||
| QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp | 11 | 3.0e-07 | 0.0e+00 | 3.0e+07 | -7.414901056476346 | -7.4149010559999997 | 0 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | -7.414901056 | QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp | ||
| QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3_ri-hfx.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -7.414775787676669 | -7.414775788 | 0 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | -7.414775788 | QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3_ri-hfx.inp | ||
| QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_admm.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.147065793237985 | -17.147065789999999 | 0 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | -17.14706579 | QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_admm.inp | ||
| QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp | 11 | 1.0e-08 | 5.8e-10 | 1.7e+01 | -17.160104846593992 | -17.160104830000002 | 0 | -17.16010483 | -17.16010483 | -17.16010483 | -17.16010483 | -17.16010483 | -17.16010484 | -17.16010484 | -17.16010484 | -17.16010484 | -17.16010484 | -17.16010484 | -17.16010484 | -17.16010483 | -17.16010484 | -17.16010483 | -17.16010483 | -17.16010483 | -17.16010483 | -17.16010483 | -17.16010483 | -17.16010483 | -17.16010483 | -17.16010483 | -17.16010483 | -17.16010483 | QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_filtering.inp | ||
| QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_ri-hfx.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.159865017693086 | -17.159865020000002 | 0 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | -17.15986502 | QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_ri-hfx.inp | ||
| QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.160104846593992 | -17.16010485 | 0 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp | ||
| QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard_svd.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.160104846594532 | -17.16010485 | 0 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | -17.16010485 | QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard_svd.inp | ||
| QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O.inp | 11 | 1.0e-08 | 5.8e-10 | 1.7e+01 | -17.383890092101481 | -17.38389008 | 0 | -17.38389008 | -17.38389008 | -17.38389008 | -17.38389008 | -17.38389008 | -17.38389009 | -17.38389009 | -17.38389009 | -17.38389009 | -17.38389009 | -17.38389009 | -17.38389009 | -17.38389008 | -17.38389009 | -17.38389008 | -17.38389008 | -17.38389008 | -17.38389008 | -17.38389008 | -17.38389008 | -17.38389008 | -17.38389008 | -17.38389008 | -17.38389008 | -17.38389008 | QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O.inp | ||
| QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O_batched.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.383890113270212 | -17.383890109999999 | 0 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | -17.38389011 | QS/regtest-rpa-cubic-scaling/RPA_kpoints_H2O_batched.inp | ||
| QS/regtest-rpa-lr/H2O-ri-rpa-lr-mme.inp | 11 | 1.0e-05 | 8.2e-06 | 1.2e+00 | -16.851159582018898 | -16.851021880000001 | 0 | -16.85102758 | -16.85102758 | -16.85099821 | -16.85102781 | -16.85102781 | -16.85102188 | -16.85102188 | -16.85102188 | -16.85102188 | -16.85102188 | -16.85102188 | -16.85102188 | -16.85102781 | -16.85099821 | -16.85102188 | -16.85102188 | -16.85102781 | -16.85102781 | -16.85102188 | -16.85102781 | -16.85102781 | -16.85115958 | -16.85102781 | -16.85102188 | -16.85102781 | QS/regtest-rpa-lr/H2O-ri-rpa-lr-mme.inp | ||
| QS/regtest-rpa-lr/H2O-ri-rpa-lr.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -16.847828959621648 | -16.847828960000001 | 0 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | -16.84782896 | QS/regtest-rpa-lr/H2O-ri-rpa-lr.inp | ||
| QS/regtest-rpa-lr/H2O-rpa-axk-lr.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -16.840956522844035 | -16.84095653 | 0 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | -16.84095653 | QS/regtest-rpa-lr/H2O-rpa-axk-lr.inp | ||
| QS/regtest-rpa-lr/H2O-rpa-cubic-lr-mme.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -16.857667483475399 | -16.85766748 | 0 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | -16.85766748 | QS/regtest-rpa-lr/H2O-rpa-cubic-lr-mme.inp | ||
| QS/regtest-rpa-lr/H2O-rpa-cubic-lr.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -16.867724875643752 | -16.867724880000001 | 0 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | -16.86772488 | QS/regtest-rpa-lr/H2O-rpa-cubic-lr.inp | ||
| QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -7.337744306690559 | -7.3377443070000004 | 0 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | -7.337744307 | QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp | |||||||
| QS/regtest-rs-dhft/H2O-B2P3LYP.inp | 11 | 1.0e-08 | 1.2e-09 | 8.5e+00 | -17.030982292980237 | -17.030982290000001 | 0 | -17.03098229 | -17.03098229 | -17.03098231 | -17.03098229 | -17.03098229 | -17.03098229 | -17.03098229 | -17.03098229 | -17.03098231 | -17.03098229 | -17.03098229 | -17.03098231 | -17.03098231 | -17.03098229 | -17.03098229 | -17.03098231 | -17.03098229 | -17.03098231 | -17.03098229 | -17.03098231 | QS/regtest-rs-dhft/H2O-B2P3LYP.inp | |||||||
| QS/regtest-rs-dhft/H2O-rsLDAlrMP2.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -17.138844102419636 | -17.1388441 | 0 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | -17.1388441 | QS/regtest-rs-dhft/H2O-rsLDAlrMP2.inp | |||||||
| QS/regtest-rtp-1/H2-emd.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.902240019418E+00 | -0.90224001939999998 | 0 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | QS/regtest-rtp-1/H2-emd.inp |
| QS/regtest-rtp-1/H2-rtp.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -0.90223968349591 | -0.90223968349999994 | 0 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | QS/regtest-rtp-1/H2-rtp.inp |
| QS/regtest-rtp-1/H2plus-emd-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.650541653984E+00 | -0.65054165399999997 | 0 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | -0.650541654 | QS/regtest-rtp-1/H2plus-emd-1.inp |
| QS/regtest-rtp-1/H2plus-emd.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.640455127882E+00 | -0.64045512790000003 | 0 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | -0.6404551279 | QS/regtest-rtp-1/H2plus-emd.inp |
| QS/regtest-rtp-1/H2plus-rtp-1.inp | 1 | 4.0e-10 | 0.0e+00 | 4.0e+04 | -0.52809706560000003 | -0.52809706560000003 | 0 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | QS/regtest-rtp-1/H2plus-rtp-1.inp |
| QS/regtest-rtp-1/H2plus-rtp.inp | 1 | 4.0e-10 | 0.0e+00 | 4.0e+04 | -0.52809706560000003 | -0.52809706560000003 | 0 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | -0.5280970656 | QS/regtest-rtp-1/H2plus-rtp.inp |
| QS/regtest-rtp-2/H2-emd-efield-custom.inp | 2 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -0.8805787785 | -0.88057877849999999 | 0 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | -0.8805787785 | QS/regtest-rtp-2/H2-emd-efield-custom.inp |
| QS/regtest-rtp-2/H2-emd-efield-ramp.inp | 2 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -0.8704554332 | -0.87045543319999996 | 0 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | -0.8704554332 | QS/regtest-rtp-2/H2-emd-efield-ramp.inp |
| QS/regtest-rtp-2/H2-emd-efield.inp | 2 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -0.8760125223 | -0.87601252230000004 | 0 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | -0.8760125223 | QS/regtest-rtp-2/H2-emd-efield.inp |
| QS/regtest-rtp-2/H2-emd_CN.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.902239685594E+00 | -0.90223968560000001 | 0 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | -0.9022396856 | QS/regtest-rtp-2/H2-emd_CN.inp |
| QS/regtest-rtp-2/H2-emd_EM.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.902240019370E+00 | -0.90224001939999998 | 0 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | QS/regtest-rtp-2/H2-emd_EM.inp |
| QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -17.08579286 | -17.085792860000002 | 0 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | -17.08579286 | QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp |
| QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.902240019418E+00 | -0.90224001939999998 | 0 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp |
| QS/regtest-rtp-2/H2-emd_VG_ETRS_ARNOLDI.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -17.08551342644315 | -17.085513429999999 | 0 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | -17.08551343 | QS/regtest-rtp-2/H2-emd_VG_ETRS_ARNOLDI.inp |
| QS/regtest-rtp-2/H2-emd_restart-1.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.902241027707E+00 | -0.90224102770000003 | 0 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | -0.9022410277 | QS/regtest-rtp-2/H2-emd_restart-1.inp |
| QS/regtest-rtp-2/H2-emd_restart.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.902240019418E+00 | -0.90224001939999998 | 0 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | -0.9022400194 | QS/regtest-rtp-2/H2-emd_restart.inp |
| QS/regtest-rtp-2/H2-rtp-efield-vg-restart.inp | 1 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -0.79589429986106 | -0.79589429990000005 | 0 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | -0.7958942999 | QS/regtest-rtp-2/H2-rtp-efield-vg-restart.inp |
| QS/regtest-rtp-2/H2-rtp-efield-vg.inp | 1 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -0.83550227784861 | -0.83550227779999997 | 0 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | -0.8355022778 | QS/regtest-rtp-2/H2-rtp-efield-vg.inp |
| QS/regtest-rtp-2/H2-rtp-efield.inp | 1 | 2.0e-10 | 0.0e+00 | 2.0e+04 | -0.8312583089 | -0.83125830889999996 | 0 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | -0.8312583089 | QS/regtest-rtp-2/H2-rtp-efield.inp |
| QS/regtest-rtp-2/H2-rtp_CN.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -0.90223968344466 | -0.90223968340000005 | 0 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | -0.9022396834 | QS/regtest-rtp-2/H2-rtp_CN.inp |
| QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp | 1 | 3.0e-10 | 0.0e+00 | 3.0e+04 | -0.8805676355 | -0.88056763549999995 | 0 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | -0.8805676355 | QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp |
| QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -0.90223968349591 | -0.90223968349999994 | 0 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp |
| QS/regtest-rtp-2/H2-rtp_restart-1.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -0.90223968361437 | -0.90223968359999995 | 0 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | -0.9022396836 | QS/regtest-rtp-2/H2-rtp_restart-1.inp |
| QS/regtest-rtp-2/H2-rtp_restart.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -0.90223968349591 | -0.90223968349999994 | 0 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | -0.9022396835 | QS/regtest-rtp-2/H2-rtp_restart.inp |
| QS/regtest-rtp-3/H2O-delta-01.inp | 1 | 2.0e-12 | 0.0e+00 | 2.0e+02 | -16.81088193410585 | -16.810881930000001 | 0 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | -16.81088193 | QS/regtest-rtp-3/H2O-delta-01.inp |
| QS/regtest-rtp-3/H2O-delta-02.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.17819891050733 | -17.178198909999999 | 0 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | -17.17819891 | QS/regtest-rtp-3/H2O-delta-02.inp |
| QS/regtest-rtp-3/H2O-delta-03.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -16.81088185881686 | -16.810881859999999 | 0 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | -16.81088186 | QS/regtest-rtp-3/H2O-delta-03.inp |
| QS/regtest-rtp-3/H2O-delta-04.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.17819854564585 | -17.178198550000001 | 0 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | -17.17819855 | QS/regtest-rtp-3/H2O-delta-04.inp |
| QS/regtest-rtp-3/H2O_added_mos_emd.inp | 1 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -17.16616425877817 | -17.166164259999999 | 0 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | -17.16616426 | QS/regtest-rtp-3/H2O_added_mos_emd.inp |
| QS/regtest-rtp-3/H2O_excit_emd.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.166780672968E+02 | -16.678067299999999 | 0 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | -16.6780673 | QS/regtest-rtp-3/H2O_excit_emd.inp |
| QS/regtest-rtp-3/wfn_mix_0.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -17.19408422718460 | -17.194084230000001 | 0 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | QS/regtest-rtp-3/wfn_mix_0.inp |
| QS/regtest-rtp-3/wfn_mix_1.inp | 1 | 3.0e-07 | 2.3e-07 | 1.3e+00 | -16.047276791784139 | -16.047276790000002 | 0 | -16.04727679 | -16.04727679 | -16.04727317 | -16.04727679 | -16.04727679 | -16.04727679 | -16.04727679 | -16.04727679 | -16.04727679 | -16.04727679 | -16.04727679 | -16.04727317 | -16.04727679 | -16.04727679 | -16.04727679 | -16.04727679 | -16.04727679 | -16.04727679 | -16.04727317 | -16.04727317 | -16.04727679 | -16.04727679 | -16.04727317 | -16.04727679 | -16.04727679 | -16.04727679 | -16.04727679 | QS/regtest-rtp-3/wfn_mix_1.inp |
| QS/regtest-rtp-3/wfn_mix_2.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -17.194084227184611 | -17.194084230000001 | 0 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | QS/regtest-rtp-3/wfn_mix_2.inp |
| QS/regtest-rtp-3/wfn_mix_3.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -17.19408422718460 | -17.194084230000001 | 0 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | QS/regtest-rtp-3/wfn_mix_3.inp |
| QS/regtest-rtp-3/wfn_mix_4.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -17.19408422718460 | -17.194084230000001 | 0 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | -17.19408423 | QS/regtest-rtp-3/wfn_mix_4.inp |
| QS/regtest-rtp-3/wfn_mix_loc-0.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -17.18852591875700 | -17.18852592 | 0 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | QS/regtest-rtp-3/wfn_mix_loc-0.inp |
| QS/regtest-rtp-3/wfn_mix_loc-1.inp | 1 | 6.0e-13 | 0.0e+00 | 6.0e+01 | -16.86459883779028 | -16.864598839999999 | 0 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | -16.86459884 | QS/regtest-rtp-3/wfn_mix_loc-1.inp |
| QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -17.18852591875700 | -17.18852592 | 0 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | -17.18852592 | QS/regtest-rtp-3/wfn_mix_loc_mark-0.inp |
| QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -16.75084004876575 | -16.750840050000001 | 0 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | -16.75084005 | QS/regtest-rtp-3/wfn_mix_loc_mark-1.inp |
| QS/regtest-rtp-4/H2O-delta-lenrep.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.17816511743962 | -17.178165119999999 | 0 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | -17.17816512 | QS/regtest-rtp-4/H2O-delta-lenrep.inp |
| QS/regtest-rtp-4/H2O-delta-mag.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.17816619814588 | -17.1781662 | 0 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | -17.1781662 | QS/regtest-rtp-4/H2O-delta-mag.inp |
| QS/regtest-rtp-4/H2O-delta-velrepr.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.17816551662581 | -17.17816552 | 0 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | -17.17816552 | QS/regtest-rtp-4/H2O-delta-velrepr.inp |
| QS/regtest-rtp-4/H2O-vg.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -17.17816522919518 | -17.178165230000001 | 0 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | -17.17816523 | QS/regtest-rtp-4/H2O-vg.inp |
| QS/regtest-rtp-5/H2O-charged-dens-pulse-1.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -16.80277136764719 | -16.802771369999999 | 0 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | -16.80277137 | QS/regtest-rtp-5/H2O-charged-dens-pulse-1.inp |
| QS/regtest-rtp-5/H2O-charged-dens-pulse-2.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -16.80344505896810 | -16.803445060000001 | 0 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | -16.80344506 | QS/regtest-rtp-5/H2O-charged-dens-pulse-2.inp |
| QS/regtest-rtp-5/H2O-charged-dens-pulse-3.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -16.80402085317819 | -16.804020850000001 | 0 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | -16.80402085 | QS/regtest-rtp-5/H2O-charged-dens-pulse-3.inp |
| QS/regtest-rtp-5/H2O-charged-dens-pulse-4.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -16.81031776489433 | -16.81031776 | 0 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | -16.81031776 | QS/regtest-rtp-5/H2O-charged-dens-pulse-4.inp |
| QS/regtest-rtp-5/H2O-charged-dens-pulse-5.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -16.80215384578111 | -16.80215385 | 0 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | -16.80215385 | QS/regtest-rtp-5/H2O-charged-dens-pulse-5.inp |
| QS/regtest-rtp-5/H2O-charged-dens-restart.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -16.81087707009416 | -16.81087707 | 0 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | -16.81087707 | QS/regtest-rtp-5/H2O-charged-dens-restart.inp |
| QS/regtest-rtp-5/H2O-dens-pulse-1.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.16754063268224 | -17.167540630000001 | 0 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | QS/regtest-rtp-5/H2O-dens-pulse-1.inp |
| QS/regtest-rtp-5/H2O-dens-pulse-2.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.17094395584866 | -17.170943959999999 | 0 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | -17.17094396 | QS/regtest-rtp-5/H2O-dens-pulse-2.inp |
| QS/regtest-rtp-5/H2O-dens-pulse-3.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.17097876693722 | -17.170978770000001 | 0 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | QS/regtest-rtp-5/H2O-dens-pulse-3.inp |
| QS/regtest-rtp-5/H2O-dens-pulse-4.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.17778821654724 | -17.17778822 | 0 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | QS/regtest-rtp-5/H2O-dens-pulse-4.inp |
| QS/regtest-rtp-5/H2O-dens-pulse-5.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.16699564870017 | -17.16699565 | 0 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | -17.16699565 | QS/regtest-rtp-5/H2O-dens-pulse-5.inp |
| QS/regtest-rtp-5/H2O-dens-restart.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.17842704651846 | -17.17842705 | 0 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | QS/regtest-rtp-5/H2O-dens-restart.inp |
| QS/regtest-rtp-5/H2O-mom-dens-pulse-1.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -16.77310344331094 | -16.77310344 | 0 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | -16.77310344 | QS/regtest-rtp-5/H2O-mom-dens-pulse-1.inp |
| QS/regtest-rtp-5/H2O-periodic-dens-pulse-1.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.17071488628162 | -17.170714889999999 | 0 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | -17.17071489 | QS/regtest-rtp-5/H2O-periodic-dens-pulse-1.inp |
| QS/regtest-rtp-5/H2O-periodic-dens-pulse-2.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.16724674275025 | -17.16724674 | 0 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | -17.16724674 | QS/regtest-rtp-5/H2O-periodic-dens-pulse-2.inp |
| QS/regtest-rtp-5/H2O-periodic-dens-restart.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.17819965973394 | -17.178199660000001 | 0 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | -17.17819966 | QS/regtest-rtp-5/H2O-periodic-dens-restart.inp |
| QS/regtest-rtp-5/H2O-uks-dens-pulse-1.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.16754063266203 | -17.167540630000001 | 0 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | -17.16754063 | QS/regtest-rtp-5/H2O-uks-dens-pulse-1.inp |
| QS/regtest-rtp-5/H2O-uks-dens-pulse-2.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.17094396832539 | -17.17094397 | 0 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | -17.17094397 | QS/regtest-rtp-5/H2O-uks-dens-pulse-2.inp |
| QS/regtest-rtp-5/H2O-uks-dens-pulse-3.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.17097877203030 | -17.170978770000001 | 0 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | -17.17097877 | QS/regtest-rtp-5/H2O-uks-dens-pulse-3.inp |
| QS/regtest-rtp-5/H2O-uks-dens-pulse-4.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.17778822190720 | -17.17778822 | 0 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | -17.17778822 | QS/regtest-rtp-5/H2O-uks-dens-pulse-4.inp |
| QS/regtest-rtp-5/H2O-uks-dens-pulse-5.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.16699568143762 | -17.166995679999999 | 0 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | -17.16699568 | QS/regtest-rtp-5/H2O-uks-dens-pulse-5.inp |
| QS/regtest-rtp-5/H2O-uks-dens-restart.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -17.17842704651734 | -17.17842705 | 0 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | -17.17842705 | QS/regtest-rtp-5/H2O-uks-dens-restart.inp |
| QS/regtest-rtp-5/H2O-wfn-mix-dens-pulse-1.inp | 1 | 5.0e-09 | 0.0e+00 | 5.0e+05 | -16.80397942635466 | -16.803979429999998 | 0 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | -16.80397943 | QS/regtest-rtp-5/H2O-wfn-mix-dens-pulse-1.inp |
| QS/regtest-rtp-5/si8-smearing-rtp-dens-pulse-1.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -30.86382482362951 | -30.863824820000001 | 0 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | -30.86382482 | QS/regtest-rtp-5/si8-smearing-rtp-dens-pulse-1.inp |
| QS/regtest-rtp-5/si8-smearing-rtp-dens-restart.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -32.37909123001641 | -32.37909123 | 0 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | -32.37909123 | QS/regtest-rtp-5/si8-smearing-rtp-dens-restart.inp |
| QS/regtest-rtp-5/si8-smearing-rtp-dens.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -32.38438017820661 | -32.384380180000001 | 0 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | -32.38438018 | QS/regtest-rtp-5/si8-smearing-rtp-dens.inp |
| QS/regtest-scalable-gw/01_G0W0_periodic_H2O.inp | 106 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 9.861 | 9.8550000000000004 | 0 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | 9.855 | QS/regtest-scalable-gw/01_G0W0_periodic_H2O.inp | ||
| QS/regtest-scalable-gw/02_G0W0_IH_SOC_LDOS.inp | 107 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 11.344 | 11.343999999999999 | 0 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | 11.344 | QS/regtest-scalable-gw/02_G0W0_IH_SOC_LDOS.inp | ||
| QS/regtest-scalable-gw/03_G0W0_bandstructure_IH_chain.inp | 107 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 13.553 | 13.553000000000001 | 0 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | 13.553 | QS/regtest-scalable-gw/03_G0W0_bandstructure_IH_chain.inp | ||
| QS/regtest-scalable-gw/04_G0W0_bandstructure_IH_chain_approx_kp_extrapol.inp | 106 | 1.0e-03 | 5.5e-05 | 1.8e+01 | 18.311 | 18.312000000000001 | 0 | 18.312 | 18.312 | 18.312 | 18.312 | 18.312 | 18.311 | 18.311 | 18.311 | 18.311 | 18.311 | 18.311 | 18.311 | 18.312 | 18.311 | 18.312 | 18.312 | 18.312 | 18.312 | 18.312 | 18.312 | 18.312 | 18.312 | 18.312 | 18.312 | 18.312 | QS/regtest-scalable-gw/04_G0W0_bandstructure_IH_chain_approx_kp_extrapol.inp | ||
| QS/regtest-scalable-gw/05_G0W0_SOC_TeH_chain_open_shell.inp | 108 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 5.361 | 5.3630000000000004 | 0 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | 5.363 | QS/regtest-scalable-gw/05_G0W0_SOC_TeH_chain_open_shell.inp | ||
| QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.23638536606654 | -17.236385370000001 | 0 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | -17.23638537 | QS/regtest-sccs-1/H2O_sccs_td_cd5_fg.inp |
| QS/regtest-sccs-1/H2O_sccs_td_fft.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.22606913408235 | -17.226069129999999 | 0 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | -17.22606913 | QS/regtest-sccs-1/H2O_sccs_td_fft.inp |
| QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.22654049702960 | -17.226540499999999 | 0 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | -17.2265405 | QS/regtest-sccs-2/H2O_sccs_otdiis_cd5.inp |
| QS/regtest-sccs-3/H2O_sccs_td_cd5.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.22665380048718 | -17.226653800000001 | 0 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | -17.2266538 | QS/regtest-sccs-3/H2O_sccs_td_cd5.inp |
| QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.22667239110424 | -17.226672390000001 | 0 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | -17.22667239 | QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp |
| QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp | 17 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 13.98211673 | 13.982116700000001 | 0 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | 13.9821167 | QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp |
| QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp | 17 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 31.14758046 | 31.1475805 | 0 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | 31.1475805 | QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp |
| QS/regtest-slab/hbn3_1h2o_ff.inp | 17 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 7.74580826 | 7.7458083000000002 | 0 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | 7.7458083 | QS/regtest-slab/hbn3_1h2o_ff.inp |
| QS/regtest-slab/hbn3_1h2o_ff_pyz.inp | 17 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 29.69556150 | 29.6955615 | 0 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | 29.6955615 | QS/regtest-slab/hbn3_1h2o_ff_pyz.inp |
| QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp | 17 | 1.0e-04 | 1.6e-08 | 6.2e+03 | 30.9500356 | 30.9500356 | 0 | 30.9500356 | 30.9500356 | 30.9500351 | 30.9500356 | 30.9500351 | 30.9500356 | 30.9500356 | 30.9500356 | 30.9500356 | 30.9500356 | 30.9500356 | 30.9500356 | 30.9500356 | 30.9500356 | 30.9500356 | 30.9500356 | 30.9500351 | 30.9500351 | 30.9500351 | 30.9500351 | 30.9500356 | 30.9500356 | 30.9500351 | 30.9500356 | 30.9500351 | 30.9500356 | 30.9500351 | QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp |
| QS/regtest-sos-mp2-grad/RI_laplace_MP2_CH3.inp | 11 | 8.0e-06 | 5.7e-06 | 1.4e+00 | -7.093742365987911 | -7.0937423659999999 | 0 | -7.09374741 | -7.09374741 | -7.093781778 | -7.093742366 | -7.093756701 | -7.093742366 | -7.093742366 | -7.093726402 | -7.093726402 | -7.093726402 | -7.093726402 | -7.093742366 | -7.093742366 | -7.093733804 | -7.093734105 | -7.093766518 | -7.093774506 | -7.093780811 | -7.093742366 | -7.093742366 | -7.093781778 | -7.093742366 | -7.093782533 | -7.093726402 | -7.09375452 | QS/regtest-sos-mp2-grad/RI_laplace_MP2_CH3.inp | ||
| QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O.inp | 11 | 2.0e-08 | 0.0e+00 | 2.0e+06 | -17.129594452143760 | -17.129594449999999 | 0 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | -17.12959445 | QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O.inp | ||
| QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_degen.inp | 11 | 2.0e-08 | 0.0e+00 | 2.0e+06 | -17.129593744733899 | -17.129593740000001 | 0 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | -17.12959374 | QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_degen.inp | ||
| QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_id.inp | 11 | 2.0e-08 | 0.0e+00 | 2.0e+06 | -17.128207653495895 | -17.12820765 | 0 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | -17.12820765 | QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_id.inp | ||
| QS/regtest-sos-mp2-lr/H2O-sos-mp2-cubic-lr.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -16.861102426455496 | -16.861102330000001 | 0 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | -16.86110233 | QS/regtest-sos-mp2-lr/H2O-sos-mp2-cubic-lr.inp | ||
| QS/regtest-sos-mp2-lr/H2O-sos-mp2-lr.inp | 11 | 1.0e-08 | 0.0e+00 | 1.0e+06 | -16.861066997408049 | -16.861066999999998 | 0 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | -16.861067 | QS/regtest-sos-mp2-lr/H2O-sos-mp2-lr.inp | ||
| QS/regtest-sparsity/Ar-ref-1.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -41.93881704587663 | -41.938817049999997 | 0 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | -41.93881705 | QS/regtest-sparsity/Ar-ref-1.inp | ||
| QS/regtest-sparsity/Ar-ref-2.inp | 1 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -42.092631094615179 | -42.092631089999998 | 0 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | -42.09263109 | QS/regtest-sparsity/Ar-ref-2.inp | ||
| QS/regtest-sparsity/Ar-ref-3.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -42.114889904700163 | -42.114889900000001 | 0 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | QS/regtest-sparsity/Ar-ref-3.inp | ||
| QS/regtest-sparsity/Ar-ref-4.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -42.28547136845750 | -42.285471370000003 | 0 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | QS/regtest-sparsity/Ar-ref-4.inp | ||
| QS/regtest-sparsity/Ar-ref-5.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -42.114889904700171 | -42.114889900000001 | 0 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | -42.1148899 | QS/regtest-sparsity/Ar-ref-5.inp | ||
| QS/regtest-sparsity/Ar-ref-6.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -42.285471368457529 | -42.285471370000003 | 0 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | QS/regtest-sparsity/Ar-ref-6.inp | ||
| QS/regtest-sparsity/Ar-ref-7.inp | 1 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -42.285471368457529 | -42.285471370000003 | 0 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | -42.28547137 | QS/regtest-sparsity/Ar-ref-7.inp | ||
| QS/regtest-spgr/copper.inp | 93 | 0.0e+00 | 0.0e+00 | 0.0e+00 | 225 | 225 | 0 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | 225 | QS/regtest-spgr/copper.inp | ||
| QS/regtest-spgr/quartz.inp | 93 | 0.0e+00 | 0.0e+00 | 0.0e+00 | 154 | 154 | 0 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | 154 | QS/regtest-spgr/quartz.inp | ||
| QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp | 36 | 1.0e-05 | 6.8e-06 | 1.5e+00 | 1.1241313419141019 | 1.1241313420000001 | 0 | 1.124131342 | 1.124131342 | 1.124132863 | 1.124131342 | 1.124131342 | 1.124127265 | 1.124127265 | 1.124127265 | 1.124127265 | 1.124127265 | 1.124127265 | 1.124123675 | 1.124127265 | 1.124131342 | 1.124127265 | 1.124127265 | 1.124131342 | 1.124127265 | 1.124132863 | 1.124132863 | 1.124131342 | 1.124131342 | 1.124132863 | 1.124131342 | 1.124131342 | 1.124131342 | 1.124131342 | QS/regtest-spin-spin-1/ch4-gapw-issc-2.inp |
| QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp | 38 | 5.0e-05 | 0.0e+00 | 5.0e+09 | 0.386542E+01 | 3.8654199999999999 | 0 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | 3.86542 | QS/regtest-spin-spin-1/ch4-gapw-issc-pso-1.inp |
| QS/regtest-spin-spin-1/he-polar-1.inp | 38 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.136258E+02 | 13.6258 | 0 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | 13.6258 | QS/regtest-spin-spin-1/he-polar-1.inp |
| QS/regtest-spin-spin-1/nh3-issc-op-1.inp | 34 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.1840828423510557E+02 | 18.40828424 | 0 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | 18.40828424 | QS/regtest-spin-spin-1/nh3-issc-op-1.inp |
| QS/regtest-spin-spin-1/no-gapw-issc-1.inp | 36 | 9.0e-05 | 4.1e-09 | 2.2e+04 | 241.12852863820481 | 241.14878089999999 | 0 | 241.1487808 | 241.1487808 | 241.1487808 | 241.1487809 | 241.1487808 | 241.1487816 | 241.1487812 | 241.1487815 | 241.1487819 | 241.1487811 | 241.1487811 | 241.148781 | 241.148781 | 241.1487809 | 241.1487819 | 241.1487811 | 241.1487808 | 241.1487813 | 241.1487807 | 241.1487808 | 241.1487807 | 241.1487808 | 241.1487807 | 241.1487809 | 241.1487808 | 241.1487808 | 241.1487807 | QS/regtest-spin-spin-1/no-gapw-issc-1.inp |
| QS/regtest-stda-force-2/h2o_f09.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.04837819337335 | -17.048378190000001 | 0 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | -17.04837819 | QS/regtest-stda-force-2/h2o_f09.inp | ||
| QS/regtest-stda-force-2/h2o_f10.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -16.66860074430131 | -16.668600739999999 | 0 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | -16.66860074 | QS/regtest-stda-force-2/h2o_f10.inp | ||
| QS/regtest-stda-force-2/h2o_f10b.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.00363264930931 | -17.00363265 | 0 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | -17.00363265 | QS/regtest-stda-force-2/h2o_f10b.inp | ||
| QS/regtest-stda-force-2/h2o_f10c.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.11290579606160 | -17.1129058 | 0 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | -17.1129058 | QS/regtest-stda-force-2/h2o_f10c.inp | ||
| QS/regtest-stda-force-2/h2o_f11.inp | 1 | 5.0e-08 | 1.8e-08 | 2.8e+00 | -17.23630837940500 | -17.236308380000001 | 0 | -17.23630838 | -17.23630838 | -17.23630838 | -17.23630838 | -17.23630838 | -17.23630838 | -17.23630838 | -17.23630838 | -17.23630838 | -17.23630838 | -17.23630808 | -17.23630838 | -17.23630838 | -17.23630837 | -17.23630838 | -17.2363083 | -17.23630838 | -17.23630838 | -17.23630838 | -17.23630838 | -17.23630838 | -17.23630807 | -17.23630838 | -17.23630807 | -17.23630838 | QS/regtest-stda-force-2/h2o_f11.inp | ||
| QS/regtest-stda-force-3/h2o_f18.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16.66860019590990 | -16.6686002 | 0 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | -16.6686002 | QS/regtest-stda-force-3/h2o_f18.inp | ||
| QS/regtest-stda-force-3/h2o_f19.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16.67209150973599 | -16.672091510000001 | 0 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | -16.67209151 | QS/regtest-stda-force-3/h2o_f19.inp | ||
| QS/regtest-stda-force-3/h2o_f20.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16.67215317932532 | -16.672153179999999 | 0 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | -16.67215318 | QS/regtest-stda-force-3/h2o_f20.inp | ||
| QS/regtest-stda-force-3/h2o_f21.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.01262005246088 | -17.012620049999999 | 0 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | -17.01262005 | QS/regtest-stda-force-3/h2o_f21.inp | ||
| QS/regtest-stda-force-3/h2o_f22.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.13162782010438 | -17.131627819999999 | 0 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | -17.13162782 | QS/regtest-stda-force-3/h2o_f22.inp | ||
| QS/regtest-stda-force-3/h2o_f23.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.19069234978471 | -17.190692349999999 | 0 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | -17.19069235 | QS/regtest-stda-force-3/h2o_f23.inp | ||
| QS/regtest-stda-force-3/h2o_f24.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.19751728813308 | -17.19751729 | 0 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | -17.19751729 | QS/regtest-stda-force-3/h2o_f24.inp | ||
| QS/regtest-stda-force-4/h2o_v01.inp | 8 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 402.001443 | 402.00146100000001 | 0 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | 402.001461 | QS/regtest-stda-force-4/h2o_v01.inp | ||
| QS/regtest-stda-force/CH2O_stda-xtb-s_virtual_shift.inp | 37 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 0.779158E-01 | 0.077915799999999993 | 0 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | QS/regtest-stda-force/CH2O_stda-xtb-s_virtual_shift.inp | ||
| QS/regtest-stda-force/h2o_f01.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.04837834996800 | -17.04837835 | 0 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | -17.04837835 | QS/regtest-stda-force/h2o_f01.inp | ||
| QS/regtest-stda-force/h2o_f02.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.10271326121474 | -17.102713260000002 | 0 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | -17.10271326 | QS/regtest-stda-force/h2o_f02.inp | ||
| QS/regtest-stda-force/h2o_f03.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.00411157941168 | -17.00411158 | 0 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | -17.00411158 | QS/regtest-stda-force/h2o_f03.inp | ||
| QS/regtest-stda-force/h2o_f04.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.04707451944178 | -17.047074519999999 | 0 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | -17.04707452 | QS/regtest-stda-force/h2o_f04.inp | ||
| QS/regtest-stda-force/h2o_f05.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.24250915796103 | -17.242509160000001 | 0 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | QS/regtest-stda-force/h2o_f05.inp | ||
| QS/regtest-stda-force/h2o_f06.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.24250915829655 | -17.242509160000001 | 0 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | -17.24250916 | QS/regtest-stda-force/h2o_f06.inp | ||
| QS/regtest-stda-force/h2o_f07.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.23463663670936 | -17.234636640000002 | 0 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | -17.23463664 | QS/regtest-stda-force/h2o_f07.inp | ||
| QS/regtest-stda-force/h2o_f08a.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.23033099140069 | -17.230330989999999 | 0 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | -17.23033099 | QS/regtest-stda-force/h2o_f08a.inp | ||
| QS/regtest-stda-force/h2o_f08b.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -17.23207213802078 | -17.23207214 | 0 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | -17.23207214 | QS/regtest-stda-force/h2o_f08b.inp | ||
| QS/regtest-stda-force/water_xTB_virtual_shift.inp | 37 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 0.236164E+00 | 0.23616400000000001 | 0 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | 0.236164 | QS/regtest-stda-force/water_xTB_virtual_shift.inp | ||
| QS/regtest-stda/CH2O_none.inp | 72 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 0.00245398 | 0.0024539800000000001 | 0 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | 0.00245398 | QS/regtest-stda/CH2O_none.inp | ||
| QS/regtest-stda/CH2O_s1.inp | 72 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 0.00464871 | 0.0046487100000000003 | 0 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | 0.00464871 | QS/regtest-stda/CH2O_s1.inp | ||
| QS/regtest-sto/H2O_t1.inp | 1 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -75.659689099442119 | -75.659689099999994 | 0 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | -75.6596891 | QS/regtest-sto/H2O_t1.inp |
| QS/regtest-stress/LiH-stress-lda-rks.inp | 31 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 1.43216316844E-02 | 0.014321631689999999 | 0 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | 0.01432163169 | QS/regtest-stress/LiH-stress-lda-rks.inp |
| QS/regtest-stress/LiH-stress-lda-uks.inp | 31 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -5.41331233597E-02 | -0.05413312336 | 0 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | -0.05413312336 | QS/regtest-stress/LiH-stress-lda-uks.inp |
| QS/regtest-stress/LiH-stress-pbe-rks.inp | 31 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 3.10592428841E-01 | 0.31059242879999999 | 0 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | 0.3105924288 | QS/regtest-stress/LiH-stress-pbe-rks.inp |
| QS/regtest-stress/LiH-stress-pbe-uks-vdW.inp | 31 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -2.66523490021E-01 | -0.26652348999999997 | 0 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | -0.26652349 | QS/regtest-stress/LiH-stress-pbe-uks-vdW.inp |
| QS/regtest-stress/LiH-stress-pbe-uks.inp | 31 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 1.15090744258E-01 | 0.11509074430000001 | 0 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | 0.1150907443 | QS/regtest-stress/LiH-stress-pbe-uks.inp |
| QS/regtest-stress/SiC-stress-br89.inp | 31 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -5.12223409624E+00 | -5.1222340959999997 | 0 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | -5.122234096 | QS/regtest-stress/SiC-stress-br89.inp |
| QS/regtest-stress/SiC-stress-pbe-nlcc.inp | 31 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -1.84632367133E+01 | -18.46323671 | 0 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | -18.46323671 | QS/regtest-stress/SiC-stress-pbe-nlcc.inp |
| QS/regtest-stress/SiC-stress-tpss.inp | 31 | 1.0e-09 | 0.0e+00 | 1.0e+05 | 1.33145056114E+00 | 1.331450561 | 0 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | 1.331450561 | QS/regtest-stress/SiC-stress-tpss.inp |
| QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt.inp | 68 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 4.07191 | 4.0719099999999999 | 0 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | 4.07191 | QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt.inp | ||
| QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm.inp | 68 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 3.96493 | 3.9653200000000002 | 0 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | 3.96532 | QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm.inp | ||
| QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm2.inp | 68 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 3.96586 | 3.96611 | 0 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | 3.96611 | QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm2.inp | ||
| QS/regtest-tddfpt-2/ch2o_pbe0_rks_t_tddfpt.inp | 68 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 3.29612 | 3.2961200000000002 | 0 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | 3.29612 | QS/regtest-tddfpt-2/ch2o_pbe0_rks_t_tddfpt.inp | ||
| QS/regtest-tddfpt-2/ch2o_pbe_rks_s_tddfpt.inp | 68 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 3.80635 | 3.8063500000000001 | 0 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | 3.80635 | QS/regtest-tddfpt-2/ch2o_pbe_rks_s_tddfpt.inp | ||
| QS/regtest-tddfpt-2/ch2o_pbe_rks_t_tddfpt.inp | 68 | 1.0e-03 | 0.0e+00 | 1.0e+11 | 3.06218 | 3.0621800000000001 | 0 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | 3.06218 | QS/regtest-tddfpt-2/ch2o_pbe_rks_t_tddfpt.inp | ||
| QS/regtest-tddfpt-2/no_pbe_uks_d_tddfpt.inp | 68 | 1.0e-02 | 0.0e+00 | 1.0e+12 | 0.18686 | 0.18686 | 0 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | 0.18686 | QS/regtest-tddfpt-2/no_pbe_uks_d_tddfpt.inp | ||
| QS/regtest-tddfpt-3/ch2o_t1.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.181985E+00 | 0.18198500000000001 | 0 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | 0.181985 | QS/regtest-tddfpt-3/ch2o_t1.inp | ||
| QS/regtest-tddfpt-3/ch2o_t2.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.241729E+00 | 0.241729 | 0 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | 0.241729 | QS/regtest-tddfpt-3/ch2o_t2.inp | ||
| QS/regtest-tddfpt-3/ch2o_t3.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.182932E+00 | 0.18293200000000001 | 0 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | 0.182932 | QS/regtest-tddfpt-3/ch2o_t3.inp | ||
| QS/regtest-tddfpt-3/ch2o_t4.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.241502E+00 | 0.24150199999999999 | 0 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | 0.241502 | QS/regtest-tddfpt-3/ch2o_t4.inp | ||
| QS/regtest-tddfpt-3/h2o_fxc_gga.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.789552E+00 | 0.78955200000000003 | 0 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | 0.789552 | QS/regtest-tddfpt-3/h2o_fxc_gga.inp | ||
| QS/regtest-tddfpt-3/h2o_fxc_lda.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.599836E+00 | 0.59983600000000004 | 0 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | 0.599836 | QS/regtest-tddfpt-3/h2o_fxc_lda.inp | ||
| QS/regtest-tddfpt-3/h2o_fxc_pade.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.599826E+00 | 0.59982599999999997 | 0 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | 0.599826 | QS/regtest-tddfpt-3/h2o_fxc_pade.inp | ||
| QS/regtest-tddfpt-4/test01.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.976371E+00 | 0.97637099999999999 | 0 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | 0.976371 | QS/regtest-tddfpt-4/test01.inp | ||
| QS/regtest-tddfpt-4/test02.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.102132E+01 | 1.02132 | 0 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | QS/regtest-tddfpt-4/test02.inp | ||
| QS/regtest-tddfpt-4/test03.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.102132E+01 | 1.02132 | 0 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | 1.02132 | QS/regtest-tddfpt-4/test03.inp | ||
| QS/regtest-tddfpt-4/test04.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.102641E+01 | 1.02641 | 0 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | 1.02641 | QS/regtest-tddfpt-4/test04.inp | ||
| QS/regtest-tddfpt-4/test05.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.101974E+01 | 1.0197400000000001 | 0 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | 1.01974 | QS/regtest-tddfpt-4/test05.inp | ||
| QS/regtest-tddfpt-4/test06.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.102171E+01 | 1.0217099999999999 | 0 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | 1.02171 | QS/regtest-tddfpt-4/test06.inp | ||
| QS/regtest-tddfpt-4/test07.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.101792E+01 | 1.0179199999999999 | 0 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | 1.01792 | QS/regtest-tddfpt-4/test07.inp | ||
| QS/regtest-tddfpt-4/test08.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.103120E+01 | 1.0311999999999999 | 0 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | 1.0312 | QS/regtest-tddfpt-4/test08.inp | ||
| QS/regtest-tddfpt-4/test09.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.101371E+01 | 1.0137100000000001 | 0 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | 1.01371 | QS/regtest-tddfpt-4/test09.inp | ||
| QS/regtest-tddfpt-4/test10.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.997064E+00 | 0.99706399999999995 | 0 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | 0.997064 | QS/regtest-tddfpt-4/test10.inp | ||
| QS/regtest-tddfpt-4/test11.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.105541E+01 | 1.05541 | 0 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | QS/regtest-tddfpt-4/test11.inp | ||
| QS/regtest-tddfpt-4/test12.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.105058E+01 | 1.0505800000000001 | 0 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | QS/regtest-tddfpt-4/test12.inp | ||
| QS/regtest-tddfpt-4/test13.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.105541E+01 | 1.05541 | 0 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | 1.05541 | QS/regtest-tddfpt-4/test13.inp | ||
| QS/regtest-tddfpt-4/test14.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.105058E+01 | 1.0505800000000001 | 0 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | 1.05058 | QS/regtest-tddfpt-4/test14.inp | ||
| QS/regtest-tddfpt-4/test15.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.109231E+01 | 1.0923099999999999 | 0 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | 1.09231 | QS/regtest-tddfpt-4/test15.inp | ||
| QS/regtest-tddfpt-4/test16.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.106367E+01 | 1.0636699999999999 | 0 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | 1.06367 | QS/regtest-tddfpt-4/test16.inp | ||
| QS/regtest-tddfpt-4/test17.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.170669E+01 | 1.70669 | 0 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | 1.70669 | QS/regtest-tddfpt-4/test17.inp | ||
| QS/regtest-tddfpt-4/test18.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.169670E+01 | 1.6967000000000001 | 0 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | 1.6967 | QS/regtest-tddfpt-4/test18.inp | ||
| QS/regtest-tddfpt-4/test19.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.121034E+01 | 1.21034 | 0 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | 1.21034 | QS/regtest-tddfpt-4/test19.inp | ||
| QS/regtest-tddfpt-4/test20.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.120983E+01 | 1.20983 | 0 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | 1.20983 | QS/regtest-tddfpt-4/test20.inp | ||
| QS/regtest-tddfpt-4/test21.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.105522E+01 | 1.05522 | 0 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | 1.05522 | QS/regtest-tddfpt-4/test21.inp | ||
| QS/regtest-tddfpt-4/test22.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.109138E+01 | 1.09138 | 0 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | 1.09138 | QS/regtest-tddfpt-4/test22.inp | ||
| QS/regtest-tddfpt-4/test23.inp | 37 | 5.0e-06 | 0.0e+00 | 5.0e+08 | 0.109296E+01 | 1.0929599999999999 | 0 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | 1.09296 | QS/regtest-tddfpt-4/test23.inp | ||
| QS/regtest-tddfpt-admm/h2o_a01.inp | 1 | 6.0e-11 | 0.0e+00 | 6.0e+03 | -17.24005769730987 | -17.240057700000001 | 0 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | -17.2400577 | QS/regtest-tddfpt-admm/h2o_a01.inp | ||
| QS/regtest-tddfpt-admm/h2o_a02.inp | 1 | 6.0e-11 | 0.0e+00 | 6.0e+03 | -17.13768748528992 | -17.137687490000001 | 0 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | -17.13768749 | QS/regtest-tddfpt-admm/h2o_a02.inp | ||
| QS/regtest-tddfpt-admm/h2o_a03.inp | 1 | 6.0e-11 | 0.0e+00 | 6.0e+03 | -17.20803956799362 | -17.20803957 | 0 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | -17.20803957 | QS/regtest-tddfpt-admm/h2o_a03.inp | ||
| QS/regtest-tddfpt-admm/h2o_a04.inp | 1 | 6.0e-10 | 5.9e-10 | 1.0e+00 | -17.08536848315594 | -17.08536848 | 0 | -17.08536848 | -17.08536849 | -17.08536848 | -17.08536848 | -17.08536849 | -17.08536848 | -17.08536849 | -17.08536848 | -17.08536848 | -17.08536848 | -17.08536849 | -17.08536849 | -17.08536848 | -17.08536849 | -17.08536848 | -17.08536849 | -17.08536848 | -17.08536849 | -17.08536849 | -17.08536848 | -17.08536848 | -17.08536848 | -17.08536848 | -17.08536849 | -17.08536849 | QS/regtest-tddfpt-admm/h2o_a04.inp | ||
| QS/regtest-tddfpt-force-2/h2o_f11.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.08499356137981 | -17.084993560000001 | 0 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | -17.08499356 | QS/regtest-tddfpt-force-2/h2o_f11.inp | ||
| QS/regtest-tddfpt-force-2/h2o_f12.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.23314438613115 | -17.23314439 | 0 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | -17.23314439 | QS/regtest-tddfpt-force-2/h2o_f12.inp | ||
| QS/regtest-tddfpt-force-2/h2o_f13.inp | 1 | 8.0e-10 | 0.0e+00 | 8.0e+04 | -17.21133582312158 | -17.211335819999999 | 0 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | -17.21133582 | QS/regtest-tddfpt-force-2/h2o_f13.inp | ||
| QS/regtest-tddfpt-force-2/h2o_f14.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.07269324354837 | -17.07269324 | 0 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | -17.07269324 | QS/regtest-tddfpt-force-2/h2o_f14.inp | ||
| QS/regtest-tddfpt-force-2/h2o_f15.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.18915026270191 | -17.189150260000002 | 0 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | -17.18915026 | QS/regtest-tddfpt-force-2/h2o_f15.inp | ||
| QS/regtest-tddfpt-force-2/h2o_f16.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.18920549418680 | -17.189205489999999 | 0 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | -17.18920549 | QS/regtest-tddfpt-force-2/h2o_f16.inp | ||
| QS/regtest-tddfpt-force-2/h2o_f17.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.20475909010159 | -17.20475909 | 0 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | -17.20475909 | QS/regtest-tddfpt-force-2/h2o_f17.inp | ||
| QS/regtest-tddfpt-force-2/h2o_f18.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -16.70951393575121 | -16.709513940000001 | 0 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | -16.70951394 | QS/regtest-tddfpt-force-2/h2o_f18.inp | ||
| QS/regtest-tddfpt-force-2/h2o_f19.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.21016952558250 | -17.210169530000002 | 0 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | -17.21016953 | QS/regtest-tddfpt-force-2/h2o_f19.inp | ||
| QS/regtest-tddfpt-force-2/h2o_f20.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.18911876899797 | -17.18911877 | 0 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | -17.18911877 | QS/regtest-tddfpt-force-2/h2o_f20.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f21.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.18917902766572 | -17.189179029999998 | 0 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | -17.18917903 | QS/regtest-tddfpt-force-3/h2o_f21.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f22.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.20665851512851 | -17.206658520000001 | 0 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | -17.20665852 | QS/regtest-tddfpt-force-3/h2o_f22.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f23.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -16.71305486189607 | -16.71305486 | 0 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | -16.71305486 | QS/regtest-tddfpt-force-3/h2o_f23.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f24.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.20659624551764 | -17.20659625 | 0 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | -17.20659625 | QS/regtest-tddfpt-force-3/h2o_f24.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f26.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -16.75786293655539 | -16.757862939999999 | 0 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | -16.75786294 | QS/regtest-tddfpt-force-3/h2o_f26.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f27.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -16.75663934879697 | -16.75663935 | 0 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | -16.75663935 | QS/regtest-tddfpt-force-3/h2o_f27.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f28.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -16.74272726322907 | -16.742727259999999 | 0 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | -16.74272726 | QS/regtest-tddfpt-force-3/h2o_f28.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f29.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.20900690890817 | -17.209006909999999 | 0 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | -17.20900691 | QS/regtest-tddfpt-force-3/h2o_f29.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f30.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.20340628433597 | -17.203406279999999 | 0 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | -17.20340628 | QS/regtest-tddfpt-force-3/h2o_f30.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f31.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.21362922338148 | -17.213629220000001 | 0 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | -17.21362922 | QS/regtest-tddfpt-force-3/h2o_f31.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f32.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.21067863168940 | -17.21067863 | 0 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | -17.21067863 | QS/regtest-tddfpt-force-3/h2o_f32.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f33.inp | 1 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -16.75717077859828 | -16.757170779999999 | 0 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | QS/regtest-tddfpt-force-3/h2o_f33.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f34.inp | 1 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -16.75710416054953 | -16.757104160000001 | 0 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | -16.75710416 | QS/regtest-tddfpt-force-3/h2o_f34.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f35.inp | 1 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -16.75717077859341 | -16.757170779999999 | 0 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | -16.75717078 | QS/regtest-tddfpt-force-3/h2o_f35.inp | ||
| QS/regtest-tddfpt-force-3/h2o_f36.inp | 1 | 5.0e-10 | 0.0e+00 | 5.0e+04 | -16.68272790092905 | -16.6827279 | 0 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | -16.6827279 | QS/regtest-tddfpt-force-3/h2o_f36.inp | ||
| QS/regtest-tddfpt-force-gapw/h2o_f01_coulomb_only.inp | 37 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 0.101128E+01 | 1.01128 | 0 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | 1.01128 | QS/regtest-tddfpt-force-gapw/h2o_f01_coulomb_only.inp | ||
| QS/regtest-tddfpt-force-gapw/h2o_f01_pbe.inp | 37 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 0.141150E+00 | 0.14115 | 0 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | 0.14115 | QS/regtest-tddfpt-force-gapw/h2o_f01_pbe.inp | ||
| QS/regtest-tddfpt-force-gapw/h2o_f01_pbe_gapwxc.inp | 37 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 0.138361E+00 | 0.13836100000000001 | 0 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | 0.138361 | QS/regtest-tddfpt-force-gapw/h2o_f01_pbe_gapwxc.inp | ||
| QS/regtest-tddfpt-force-gapw/h2o_f02_coulomb_only.inp | 37 | 1.0e-04 | 0.0e+00 | 1.0e+10 | 0.202091E+00 | 0.20209099999999999 | 0 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | 0.202091 | QS/regtest-tddfpt-force-gapw/h2o_f02_coulomb_only.inp | ||
| QS/regtest-tddfpt-force/h2o_f01.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -16.97072210462662 | -16.9707221 | 0 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | -16.9707221 | QS/regtest-tddfpt-force/h2o_f01.inp | ||
| QS/regtest-tddfpt-force/h2o_f02.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.00582465500199 | -17.005824659999998 | 0 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | -17.00582466 | QS/regtest-tddfpt-force/h2o_f02.inp | ||
| QS/regtest-tddfpt-force/h2o_f03.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.00548875425553 | -17.005488750000001 | 0 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | -17.00548875 | QS/regtest-tddfpt-force/h2o_f03.inp | ||
| QS/regtest-tddfpt-force/h2o_f04.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.10679698013192 | -17.106796979999999 | 0 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | -17.10679698 | QS/regtest-tddfpt-force/h2o_f04.inp | ||
| QS/regtest-tddfpt-force/h2o_f05.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.09136193487421 | -17.091361930000001 | 0 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | -17.09136193 | QS/regtest-tddfpt-force/h2o_f05.inp | ||
| QS/regtest-tddfpt-force/h2o_f06.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -16.55487974588554 | -16.554879750000001 | 0 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | -16.55487975 | QS/regtest-tddfpt-force/h2o_f06.inp | ||
| QS/regtest-tddfpt-force/h2o_f07.inp | 1 | 5.0e-11 | 0.0e+00 | 5.0e+03 | -17.00806155857331 | -17.008061560000002 | 0 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | -17.00806156 | QS/regtest-tddfpt-force/h2o_f07.inp | ||
| QS/regtest-tddfpt-force/h2o_f08.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.12526295781511 | -17.125262960000001 | 0 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | -17.12526296 | QS/regtest-tddfpt-force/h2o_f08.inp | ||
| QS/regtest-tddfpt-force/h2o_f09.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.21975280565217 | -17.219752809999999 | 0 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | -17.21975281 | QS/regtest-tddfpt-force/h2o_f09.inp | ||
| QS/regtest-tddfpt-force/h2o_f10.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.02954820220558 | -17.029548200000001 | 0 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | -17.0295482 | QS/regtest-tddfpt-force/h2o_f10.inp | ||
| QS/regtest-tddfpt-force/h2o_f10b.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.08503045954974 | -17.085030459999999 | 0 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | -17.08503046 | QS/regtest-tddfpt-force/h2o_f10b.inp | ||
| QS/regtest-tddfpt-force/h2o_statefollow.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.23201551909958 | -17.232015520000001 | 0 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | -17.23201552 | QS/regtest-tddfpt-force/h2o_statefollow.inp | ||
| QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.22207883865284 | -17.222078840000002 | 0 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | -17.22207884 | QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp | ||
| QS/regtest-tddfpt-gapw/H2O_GAPW_1.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.543793E+00 | 0.54379299999999997 | 0 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | 0.543793 | QS/regtest-tddfpt-gapw/H2O_GAPW_1.inp | ||
| QS/regtest-tddfpt-gapw/H2O_GAPW_1_triplet.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.504851E+00 | 0.50485100000000005 | 0 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | 0.504851 | QS/regtest-tddfpt-gapw/H2O_GAPW_1_triplet.inp | ||
| QS/regtest-tddfpt-gapw/H2O_GAPW_2.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.586179E+00 | 0.58617900000000001 | 0 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | 0.586179 | QS/regtest-tddfpt-gapw/H2O_GAPW_2.inp | ||
| QS/regtest-tddfpt-gapw/H2O_GAPW_3.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.590838E+00 | 0.59083799999999997 | 0 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | 0.590838 | QS/regtest-tddfpt-gapw/H2O_GAPW_3.inp | ||
| QS/regtest-tddfpt-gapw/H2O_GAPW_4.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.619386E+00 | 0.61938599999999999 | 0 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | 0.619386 | QS/regtest-tddfpt-gapw/H2O_GAPW_4.inp | ||
| QS/regtest-tddfpt-gapw/H2O_GAPW_XC_1.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.619451E+00 | 0.61945099999999997 | 0 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | 0.619451 | QS/regtest-tddfpt-gapw/H2O_GAPW_XC_1.inp | ||
| QS/regtest-tddfpt-gapw/H2O_GAPW_XC_2.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.812642E+00 | 0.81264199999999998 | 0 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | 0.812642 | QS/regtest-tddfpt-gapw/H2O_GAPW_XC_2.inp | ||
| QS/regtest-tddfpt-gapw/H2O_GAPW_XC_3.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.845166E+00 | 0.84516599999999997 | 0 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | 0.845166 | QS/regtest-tddfpt-gapw/H2O_GAPW_XC_3.inp | ||
| QS/regtest-tddfpt-gapw/Ne_GAPW_triplet.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.166970E+01 | 1.6697 | 0 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | 1.6697 | QS/regtest-tddfpt-gapw/Ne_GAPW_triplet.inp | ||
| QS/regtest-tddfpt-lri/h2o_hfxlr.inp | 37 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 0.473039E+00 | 0.47303899999999999 | 0 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | 0.473039 | QS/regtest-tddfpt-lri/h2o_hfxlr.inp | ||
| QS/regtest-tddfpt-lri/h2o_lri01_only_es.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.941247E+00 | 0.94124699999999994 | 0 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | 0.941247 | QS/regtest-tddfpt-lri/h2o_lri01_only_es.inp | ||
| QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp | 37 | 2.0e-05 | 4.2e-06 | 4.7e+00 | 0.942152E+00 | 0.94215400000000005 | 0 | 0.942152 | 0.942152 | 0.942154 | 0.942158 | 0.942157 | 0.942157 | 0.942157 | 0.942154 | 0.942154 | 0.942154 | 0.942154 | 0.942156 | 0.942157 | 0.942152 | 0.942156 | 0.942155 | 0.942154 | 0.942153 | 0.942152 | 0.942152 | 0.942153 | 0.942157 | 0.942151 | 0.942154 | 0.942157 | QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp | ||
| QS/regtest-tddfpt-lri/h2o_t01.inp | 37 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 0.505312E+00 | 0.50531199999999998 | 0 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | 0.505312 | QS/regtest-tddfpt-lri/h2o_t01.inp | ||
| QS/regtest-tddfpt-lri/h2o_t02.inp | 37 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 0.508663E+00 | 0.50866299999999998 | 0 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | 0.508663 | QS/regtest-tddfpt-lri/h2o_t02.inp | ||
| QS/regtest-tddfpt-prop/h2o_f01.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.14073254422469 | -17.140732539999998 | 0 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | QS/regtest-tddfpt-prop/h2o_f01.inp |
| QS/regtest-tddfpt-prop/h2o_f02.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -17.14073254422469 | -17.140732539999998 | 0 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | -17.14073254 | QS/regtest-tddfpt-prop/h2o_f02.inp |
| QS/regtest-tddfpt-soc/regtest-Ar-S.inp | 104 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 20.8315290764 | 20.831529079999999 | 0 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | QS/regtest-tddfpt-soc/regtest-Ar-S.inp | ||
| QS/regtest-tddfpt-soc/regtest-Ar-T.inp | 104 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 20.8315290764 | 20.831529079999999 | 0 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | 20.83152908 | QS/regtest-tddfpt-soc/regtest-Ar-T.inp | ||
| QS/regtest-tddfpt-soc/regtest-Ne-PPs-GAPW.inp | 105 | 1.0e-05 | 1.5e-07 | 6.6e+01 | 148.045212 | 148.04521890000001 | 0 | 148.045216 | 148.045216 | 148.0452322 | 148.0452215 | 148.0452355 | 148.0452106 | 148.0452383 | 148.0452208 | 148.0452208 | 148.0452208 | 148.0452208 | 148.0452162 | 148.0452162 | 148.0452105 | 148.0452378 | 148.0452189 | 148.0452328 | 148.0451966 | 148.0452189 | 148.0452189 | 148.0451994 | 148.0452118 | 148.0452166 | 148.0452321 | 148.045213 | QS/regtest-tddfpt-soc/regtest-Ne-PPs-GAPW.inp | ||
| QS/regtest-tddfpt-soc/regtest-Ne-S.inp | 104 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 45.2284637224 | 45.228463720000001 | 0 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | 45.22846372 | QS/regtest-tddfpt-soc/regtest-Ne-S.inp | ||
| QS/regtest-tddfpt-stda/CH2O_stda-dip.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.779158E-01 | 0.077915799999999993 | 0 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | QS/regtest-tddfpt-stda/CH2O_stda-dip.inp | ||
| QS/regtest-tddfpt-stda/CH2O_stda-xtb-s.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.779158E-01 | 0.077915799999999993 | 0 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | 0.0779158 | QS/regtest-tddfpt-stda/CH2O_stda-xtb-s.inp | ||
| QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.125452E+00 | 0.12545200000000001 | 0 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | 0.125452 | QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s.inp | ||
| QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s_doexchange.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.155105E+00 | 0.15510499999999999 | 0 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | 0.155105 | QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s_doexchange.inp | ||
| QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-s-1.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.349885E+00 | 0.349885 | 0 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | 0.349885 | QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-s-1.inp | ||
| QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-xtb-s.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.150482E+00 | 0.15048300000000001 | 0 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | 0.150483 | QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-xtb-s.inp | ||
| QS/regtest-tddfpt-stda/CH2Oplus_tddfpt_stda-lsd.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.212147E+00 | 0.212145 | 0 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | 0.212145 | QS/regtest-tddfpt-stda/CH2Oplus_tddfpt_stda-lsd.inp | ||
| QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-s.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.599658E+00 | 0.59965800000000002 | 0 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | 0.599658 | QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-s.inp | ||
| QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-t.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.595565E+00 | 0.59556500000000001 | 0 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | 0.595565 | QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe-t.inp | ||
| QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-s.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.637391E+00 | 0.63739100000000004 | 0 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | 0.637391 | QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-s.inp | ||
| QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-t.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.633489E+00 | 0.63348899999999997 | 0 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | 0.633489 | QS/regtest-tddfpt-stda/H2O_tddfpt_stda-pbe0-t.inp | ||
| QS/regtest-tddfpt-stda/H2O_tddfpt_stda-s-1.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.173021E+00 | 0.17302100000000001 | 0 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | 0.173021 | QS/regtest-tddfpt-stda/H2O_tddfpt_stda-s-1.inp | ||
| QS/regtest-tddfpt-stda/H2Oplus_tddfpt_stda-pbe-lsd.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.463329E+00 | 0.46332899999999999 | 0 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | 0.463329 | QS/regtest-tddfpt-stda/H2Oplus_tddfpt_stda-pbe-lsd.inp | ||
| QS/regtest-tddfpt-stda/NO_tddfpt_stda-s-1.inp | 37 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 0.375613E+00 | 0.37561299999999997 | 0 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | 0.375613 | QS/regtest-tddfpt-stda/NO_tddfpt_stda-s-1.inp | ||
| QS/regtest-tddfpt-stda/water_xTB.inp | 37 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 0.125917E+00 | 0.125917 | 0 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | QS/regtest-tddfpt-stda/water_xTB.inp | ||
| QS/regtest-tddfpt-stda/water_xTBi_NTO.inp | 37 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 0.125917E+00 | 0.125917 | 0 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | QS/regtest-tddfpt-stda/water_xTBi_NTO.inp | ||
| QS/regtest-tddfpt/H2O_tddfpt-s-1.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.600232E+00 | 0.60023199999999999 | 0 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | 0.600232 | QS/regtest-tddfpt/H2O_tddfpt-s-1.inp | ||
| QS/regtest-tddfpt/H2O_tddfpt-s-2.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.543390E+00 | 0.54339000000000004 | 0 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | QS/regtest-tddfpt/H2O_tddfpt-s-2.inp | ||
| QS/regtest-tddfpt/H2O_tddfpt-s-3.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.543390E+00 | 0.54339000000000004 | 0 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | 0.54339 | QS/regtest-tddfpt/H2O_tddfpt-s-3.inp | ||
| QS/regtest-tddfpt/H2O_tddfpt-t-1.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.289055E+00 | 0.28905500000000001 | 0 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | 0.289055 | QS/regtest-tddfpt/H2O_tddfpt-t-1.inp | ||
| QS/regtest-tddfpt/H2O_tddfpt-t-2.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.548605E+00 | 0.54860500000000001 | 0 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | 0.548605 | QS/regtest-tddfpt/H2O_tddfpt-t-2.inp | ||
| QS/regtest-tddfpt/H2O_tddfpt-t-3.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.579030E+00 | 0.57903000000000004 | 0 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | 0.57903 | QS/regtest-tddfpt/H2O_tddfpt-t-3.inp | ||
| QS/regtest-tddfpt/H2O_tddfpt_NTO.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.542432E+00 | 0.54243200000000003 | 0 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | QS/regtest-tddfpt/H2O_tddfpt_NTO.inp | ||
| QS/regtest-tddfpt/H2O_tddfpt_NTO_restart.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.542432E+00 | 0.54243200000000003 | 0 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | QS/regtest-tddfpt/H2O_tddfpt_NTO_restart.inp | ||
| QS/regtest-tddfpt/H2O_tddfpt_NTO_slist.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.542432E+00 | 0.54243200000000003 | 0 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | 0.542432 | QS/regtest-tddfpt/H2O_tddfpt_NTO_slist.inp | ||
| QS/regtest-tddfpt/NO_tddfpt-s-1.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.335486E+00 | 0.33548600000000001 | 0 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | 0.335486 | QS/regtest-tddfpt/NO_tddfpt-s-1.inp | ||
| QS/regtest-tddfpt/NO_tddfpt-s-3.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.350929E+00 | 0.35092899999999999 | 0 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | 0.350929 | QS/regtest-tddfpt/NO_tddfpt-s-3.inp | ||
| QS/regtest-tddfpt/NO_tddfpt-t-1.inp | 37 | 2.0e-04 | 0.0e+00 | 2.0e+10 | 0.342419E+00 | 0.34241899999999997 | 0 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | 0.342419 | QS/regtest-tddfpt/NO_tddfpt-t-1.inp | ||
| QS/regtest-tddfpt/NO_tddfpt-t-2.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.358683E+00 | 0.35868299999999997 | 0 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | QS/regtest-tddfpt/NO_tddfpt-t-2.inp | ||
| QS/regtest-tddfpt/NO_tddfpt-t-3.inp | 37 | 4.0e-06 | 0.0e+00 | 4.0e+08 | 0.358683E+00 | 0.35868299999999997 | 0 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | 0.358683 | QS/regtest-tddfpt/NO_tddfpt-t-3.inp | ||
| QS/regtest-wfn-restart/H2O-wfn-restart-check.inp | 1 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -17.152160148865224 | -17.15216015 | 0 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | -17.15216015 | QS/regtest-wfn-restart/H2O-wfn-restart-check.inp |
| QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 261.347679 | 261.34767900000003 | 0 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | 261.347679 | QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp | ||
| QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 261.349222 | 261.349222 | 0 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | 261.349222 | QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp | ||
| QS/regtest-xastdp/C2H2-PBE-ri_region.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 269.849841 | 269.84984100000003 | 0 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | 269.849841 | QS/regtest-xastdp/C2H2-PBE-ri_region.inp | ||
| QS/regtest-xastdp/CH3-PBE-uks.inp | 88 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 265.242788 | 265.24278800000002 | 0 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | 265.242788 | QS/regtest-xastdp/CH3-PBE-uks.inp | ||
| QS/regtest-xastdp/CO-PBE0.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 519.471902 | 519.471902 | 0 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | 519.471902 | QS/regtest-xastdp/CO-PBE0.inp | ||
| QS/regtest-xastdp/H2O-32-ot_solver.inp | 88 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 500.422869 | 500.42286899999999 | 0 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | 500.422869 | QS/regtest-xastdp/H2O-32-ot_solver.inp | ||
| QS/regtest-xastdp/H2O-B3LYP-full.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 519.822873 | 519.82287299999996 | 0 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | 519.822873 | QS/regtest-xastdp/H2O-B3LYP-full.inp | ||
| QS/regtest-xastdp/He-LDA-extRI_XAS.inp | 88 | 1.0e-07 | 0.0e+00 | 1.0e+07 | 25.875010 | 25.87501 | 0 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | 25.87501 | QS/regtest-xastdp/He-LDA-extRI_XAS.inp | ||
| QS/regtest-xastdp/Ne-LDA-e_range.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 829.640328 | 829.64032799999995 | 0 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | 829.640328 | QS/regtest-xastdp/Ne-LDA-e_range.inp | ||
| QS/regtest-xastdp/Ne-pbc-shortrange-ovlp_metric.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 890.615305 | 890.61530500000003 | 0 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | 890.615305 | QS/regtest-xastdp/Ne-pbc-shortrange-ovlp_metric.inp | ||
| QS/regtest-xastdp/Ne-pbc-shortrange-sr_metric.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 890.609224 | 890.60922400000004 | 0 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | 890.609224 | QS/regtest-xastdp/Ne-pbc-shortrange-sr_metric.inp | ||
| QS/regtest-xastdp/Ne-pbc-shortrange.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 890.608044 | 890.60804399999995 | 0 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | 890.608044 | QS/regtest-xastdp/Ne-pbc-shortrange.inp | ||
| QS/regtest-xastdp/Ne-pbc-truncated-tc_metric.inp | 88 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 890.780820 | 890.78081999999995 | 0 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | 890.78082 | QS/regtest-xastdp/Ne-pbc-truncated-tc_metric.inp | ||
| QS/regtest-xastdp/Ne-pbc-truncated.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 890.773794 | 890.77379399999995 | 0 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | 890.773794 | QS/regtest-xastdp/Ne-pbc-truncated.inp | ||
| QS/regtest-xastdp/SiH4-PBE0-admm-pseudo.inp | 88 | 1.0e-08 | 0.0e+00 | 1.0e+06 | 146.185955 | 146.18595500000001 | 0 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | 146.185955 | QS/regtest-xastdp/SiH4-PBE0-admm-pseudo.inp | ||
| QS/regtest-xc/1H2_PBE.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -1.15888443195058 | -1.158884432 | 0 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | -1.158884432 | QS/regtest-xc/1H2_PBE.inp |
| QS/regtest-xc/1H2_PBEsol.inp | 1 | 3.0e-13 | 0.0e+00 | 3.0e+01 | -1.14060061541955 | -1.1406006150000001 | 0 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | -1.140600615 | QS/regtest-xc/1H2_PBEsol.inp |
| QS/regtest-xc/1He_PBE.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2.892132544940 | -2.8921325449999999 | 0 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | -2.892132545 | QS/regtest-xc/1He_PBE.inp |
| QS/regtest-xc/1He_PBE0.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2.894541926125 | -2.894541926 | 0 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | -2.894541926 | QS/regtest-xc/1He_PBE0.inp |
| QS/regtest-xc/1He_PBEsol.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2.857059742372 | -2.8570597420000001 | 0 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | -2.857059742 | QS/regtest-xc/1He_PBEsol.inp |
| QS/regtest-xc/1He_PBEsol0.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2.870771313275 | -2.8707713130000001 | 0 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | -2.870771313 | QS/regtest-xc/1He_PBEsol0.inp |
| QS/regtest-xc/1Ne_PBE.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -128.831202892088 | -128.83120289999999 | 0 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | -128.8312029 | QS/regtest-xc/1Ne_PBE.inp |
| QS/regtest-xc/1Ne_PBE0.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -128.83604144442799 | -128.8360414 | 0 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | -128.8360414 | QS/regtest-xc/1Ne_PBE0.inp |
| QS/regtest-xc/1Ne_PBEsol.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -128.492082107564 | -128.4920821 | 0 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | -128.4920821 | QS/regtest-xc/1Ne_PBEsol.inp |
| QS/regtest-xc/1Ne_PBEsol0.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -128.59698144628001 | -128.5969814 | 0 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | -128.5969814 | QS/regtest-xc/1Ne_PBEsol0.inp |
| QS/regtest-xc/3H2_PBE.inp | 1 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -0.79527067237622 | -0.79527067240000004 | 0 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | -0.7952706724 | QS/regtest-xc/3H2_PBE.inp |
| QS/regtest-xc/3H2_PBEsol.inp | 1 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -0.77570074529878 | -0.77570074529999999 | 0 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | -0.7757007453 | QS/regtest-xc/3H2_PBEsol.inp |
| QS/regtest-xc/3He_PBE.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.898978064584 | -1.8989780650000001 | 0 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | -1.898978065 | QS/regtest-xc/3He_PBE.inp |
| QS/regtest-xc/3He_PBE0.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.898189558770 | -1.898189559 | 0 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | -1.898189559 | QS/regtest-xc/3He_PBE0.inp |
| QS/regtest-xc/3He_PBEsol.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.865368393941 | -1.8653683940000001 | 0 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | -1.865368394 | QS/regtest-xc/3He_PBEsol.inp |
| QS/regtest-xc/3He_PBEsol0.inp | 35 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1.874085008704 | -1.8740850090000001 | 0 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | -1.874085009 | QS/regtest-xc/3He_PBEsol0.inp |
| SE/regtest-2-1/H2O-MNDO.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -351.41062851273358 | -351.41062849999997 | 0 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | SE/regtest-2-1/H2O-MNDO.inp |
| SE/regtest-2-1/H2O-PDDG.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -327.87747718063764 | -327.87747719999999 | 0 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | -327.8774772 | SE/regtest-2-1/H2O-PDDG.inp |
| SE/regtest-2-1/NO2-ROKS.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -746.41195758854042 | -746.41195760000005 | 0 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | -746.4119576 | SE/regtest-2-1/NO2-ROKS.inp |
| SE/regtest-2-1/O-ROKS.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -316.09951999999998 | -316.09951999999998 | 0 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | SE/regtest-2-1/O-ROKS.inp |
| SE/regtest-2-1/O2-ROKS-PM6.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -580.14588779285589 | -580.14588779999997 | 0 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | -580.1458878 | SE/regtest-2-1/O2-ROKS-PM6.inp |
| SE/regtest-2-1/O2-ROKS.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -641.56947944509795 | -641.56947939999998 | 0 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | SE/regtest-2-1/O2-ROKS.inp |
| SE/regtest-2-1/b2h6_pm6.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -191.26932146375466 | -191.26932149999999 | 0 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | SE/regtest-2-1/b2h6_pm6.inp |
| SE/regtest-2-1/c2h4.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -311.78373390456750 | -311.78373390000002 | 0 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | SE/regtest-2-1/c2h4.inp |
| SE/regtest-2-1/ch2o.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -475.58698781898636 | -475.58698779999997 | 0 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | SE/regtest-2-1/ch2o.inp |
| SE/regtest-2-1/ch2o_pm6.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -440.23051289700749 | -440.23051290000001 | 0 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | SE/regtest-2-1/ch2o_pm6.inp |
| SE/regtest-2-1/ch4-ot.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -180.05385433112914 | -180.05385430000001 | 0 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | SE/regtest-2-1/ch4-ot.inp |
| SE/regtest-2-1/ch4-restart.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -180.05471494670982 | -180.05471489999999 | 0 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | SE/regtest-2-1/ch4-restart.inp |
| SE/regtest-2-1/ch4.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -180.05471494670974 | -180.05471489999999 | 0 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | SE/regtest-2-1/ch4.inp |
| SE/regtest-2-1/h2o.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -348.56201315272006 | -348.56201320000002 | 0 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | SE/regtest-2-1/h2o.inp |
| SE/regtest-2-1/h2o_lsd-ot.inp | 3 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -348.56201309940252 | -348.5620131 | 0 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | SE/regtest-2-1/h2o_lsd-ot.inp |
| SE/regtest-2-1/h2o_lsd.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -348.56201315083575 | -348.56201320000002 | 0 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | SE/regtest-2-1/h2o_lsd.inp |
| SE/regtest-2-1/h2o_meta.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.127588615393E+02 | -12.75886154 | 0 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | -12.75886154 | SE/regtest-2-1/h2o_meta.inp |
| SE/regtest-2-1/h2op.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -325.35457974557710 | -325.35457969999999 | 0 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | SE/regtest-2-1/h2op.inp |
| SE/regtest-2-1/hcl.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -279.22122951626676 | -279.22122949999999 | 0 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | -279.2212295 | SE/regtest-2-1/hcl.inp |
| SE/regtest-2-1/hcl_ot.inp | 3 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -279.22471953343342 | -279.22471949999999 | 0 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | -279.2247195 | SE/regtest-2-1/hcl_ot.inp |
| SE/regtest-2-1/hcl_z.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -279.21403016786405 | -279.21403020000002 | 0 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | -279.2140302 | SE/regtest-2-1/hcl_z.inp |
| SE/regtest-2-1/hcn.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -346.49686119222844 | -346.49686120000001 | 0 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | SE/regtest-2-1/hcn.inp |
| SE/regtest-2-1/hcn_pm6.inp | 3 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -314.52868313880822 | -314.52868310000002 | 0 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | SE/regtest-2-1/hcn_pm6.inp |
| SE/regtest-2-1/hf.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -499.98506659307861 | -499.98506659999998 | 0 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | SE/regtest-2-1/hf.inp |
| SE/regtest-2-1/hf_z.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -499.28113628477763 | -499.28113630000001 | 0 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | -499.2811363 | SE/regtest-2-1/hf_z.inp |
| SE/regtest-2-1/md.inp | 11 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -233.39676101751502 | -233.396761 | 0 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | -233.396761 | SE/regtest-2-1/md.inp |
| SE/regtest-2-1/nh4.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -256.98965446201572 | -256.98965449999997 | 0 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | SE/regtest-2-1/nh4.inp |
| SE/regtest-2-1/st.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2068.33296097919174 | -2068.3329610000001 | 0 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | SE/regtest-2-1/st.inp |
| SE/regtest-2-2/2h2o_disp1.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -649.05174548613479 | -649.05174550000004 | 0 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | SE/regtest-2-2/2h2o_disp1.inp |
| SE/regtest-2-2/2h2o_disp2.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -649.05174548613479 | -649.05174550000004 | 0 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | -649.0517455 | SE/regtest-2-2/2h2o_disp2.inp |
| SE/regtest-2-2/2h2o_disp3.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -649.14047694570991 | -649.14047689999995 | 0 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | -649.1404769 | SE/regtest-2-2/2h2o_disp3.inp |
| SE/regtest-2-2/CH3Cl2.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -675.24590158166950 | -675.24590160000002 | 0 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | -675.2459016 | SE/regtest-2-2/CH3Cl2.inp |
| SE/regtest-2-2/Fe2.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -841.18110698087833 | -841.181107 | 0 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | -841.181107 | SE/regtest-2-2/Fe2.inp |
| SE/regtest-2-2/FeC.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -545.05816363206452 | -545.05816359999994 | 0 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | -545.0581636 | SE/regtest-2-2/FeC.inp |
| SE/regtest-2-2/FeH_1cat.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -427.83088810217504 | -427.83088809999998 | 0 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | -427.8308881 | SE/regtest-2-2/FeH_1cat.inp |
| SE/regtest-2-2/FeH_7cat.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -144.32569270051397 | -144.32569269999999 | 0 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | -144.3256927 | SE/regtest-2-2/FeH_7cat.inp |
| SE/regtest-2-2/FeH_8cat.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -46.77363824958222 | -46.773638249999998 | 0 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | -46.77363825 | SE/regtest-2-2/FeH_8cat.inp |
| SE/regtest-2-2/FeH_9cat.inp | 29 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 11798.83943644446481 | 11798.83944 | 0 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | 11798.83944 | SE/regtest-2-2/FeH_9cat.inp |
| SE/regtest-2-2/H2O-32.inp | 3 | 8.0e-13 | 0.0e+00 | 8.0e+01 | -10178.11028409535720 | -10178.110280000001 | 0 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | -10178.11028 | SE/regtest-2-2/H2O-32.inp |
| SE/regtest-2-2/Hg_cat.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -17.60873200000000 | -17.608732 | 0 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | -17.608732 | SE/regtest-2-2/Hg_cat.inp |
| SE/regtest-2-2/Hg_dicat.inp | 29 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 679.86329923655944 | 679.86329920000003 | 0 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | SE/regtest-2-2/Hg_dicat.inp |
| SE/regtest-2-2/Hg_dicat2.inp | 29 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 679.86329923655944 | 679.86329920000003 | 0 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | SE/regtest-2-2/Hg_dicat2.inp |
| SE/regtest-2-2/Hg_dicat3.inp | 29 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 679.86329923655944 | 679.86329920000003 | 0 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | 679.8632992 | SE/regtest-2-2/Hg_dicat3.inp |
| SE/regtest-2-2/O2-UKS-MNDO-relax_multip.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -641.59778113983702 | -641.59778110000002 | 0 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | -641.5977811 | SE/regtest-2-2/O2-UKS-MNDO-relax_multip.inp |
| SE/regtest-2-2/Pt-cis-2xpet3Cl2-si-noc.inp | 3 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -3116.62376488246764 | -3116.6237649999998 | 0 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | SE/regtest-2-2/Pt-cis-2xpet3Cl2-si-noc.inp |
| SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp | 3 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -3116.3314196834754 | -3116.33142 | 0 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | -3116.33142 | SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp |
| SE/regtest-2-2/Pt-cis-2xpet3Cl2.inp | 3 | 8.0e-14 | 0.0e+00 | 8.0e+00 | -3116.62376488246764 | -3116.6237649999998 | 0 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | -3116.623765 | SE/regtest-2-2/Pt-cis-2xpet3Cl2.inp |
| SE/regtest-2-2/ZrF2-PM6.inp | 3 | 4.0e-13 | 0.0e+00 | 4.0e+01 | -986.05934590955474 | -986.05934590000004 | 0 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | -986.0593459 | SE/regtest-2-2/ZrF2-PM6.inp |
| SE/regtest-2-2/c2h5cl.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -567.95662869040734 | -567.95662870000001 | 0 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | -567.9566287 | SE/regtest-2-2/c2h5cl.inp |
| SE/regtest-2-2/scan_zn_1w_cp2k.inp | 3 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -282.31129947389360 | -282.31129950000002 | 0 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | -282.3112995 | SE/regtest-2-2/scan_zn_1w_cp2k.inp |
| SE/regtest-2-2/sio2.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -655.26147156431921 | -655.26147160000005 | 0 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | -655.2614716 | SE/regtest-2-2/sio2.inp |
| SE/regtest-2-2/stp1.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1789.84713338782581 | -1789.847133 | 0 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | SE/regtest-2-2/stp1.inp |
| SE/regtest-2-2/stp2.inp | 3 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -1866.8099996050064 | -1866.8099999999999 | 0 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | -1866.81 | SE/regtest-2-2/stp2.inp |
| SE/regtest-2-2/stp3.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1830.57737362865873 | -1830.577374 | 0 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | -1830.577374 | SE/regtest-2-2/stp3.inp |
| SE/regtest-2-2/stp4.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1855.59205973407825 | -1855.5920599999999 | 0 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | -1855.59206 | SE/regtest-2-2/stp4.inp |
| SE/regtest-2-2/stp6.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -1789.84713338782581 | -1789.847133 | 0 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | -1789.847133 | SE/regtest-2-2/stp6.inp |
| SE/regtest-2-2/zn_1w_debug.inp | 3 | 5.0e-12 | 0.0e+00 | 5.0e+02 | -329.29454943704621 | -329.29454939999999 | 0 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | -329.2945494 | SE/regtest-2-2/zn_1w_debug.inp |
| SE/regtest-3-1/H-0.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.319258384771667 | -0.31925838480000002 | 0 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | -0.3192583848 | SE/regtest-3-1/H-0.inp |
| SE/regtest-3-1/H2-0.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.993280881213762 | -0.99328088120000002 | 0 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | -0.9932808812 | SE/regtest-3-1/H2-0.inp |
| SE/regtest-3-1/H2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.037305167769230 | -0.037305167770000001 | 0 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | -0.03730516777 | SE/regtest-3-1/H2.inp |
| SE/regtest-3-1/H2O-MNDO-2.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -351.42145109555821 | -351.42145110000001 | 0 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | -351.4214511 | SE/regtest-3-1/H2O-MNDO-2.inp |
| SE/regtest-3-1/H2O-MNDO.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -12.913048351744974 | -12.91304835 | 0 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | -12.91304835 | SE/regtest-3-1/H2O-MNDO.inp |
| SE/regtest-3-2/H2O-3.inp | 11 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -23.374149178307782 | -23.37414918 | 0 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | -23.37414918 | SE/regtest-3-2/H2O-3.inp |
| SE/regtest-3-2/H2O-MNDO-KDSOd.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -351.37908064005433 | -351.37908060000001 | 0 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | -351.3790806 | SE/regtest-3-2/H2O-MNDO-KDSOd.inp |
| SE/regtest-3-2/H2_check.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.037115662799135 | -0.037115662799999997 | 0 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | -0.0371156628 | SE/regtest-3-2/H2_check.inp |
| SE/regtest-3-2/LM-KSDO-D.inp | 3 | 6.0e-14 | 0.0e+00 | 6.0e+00 | -5270.3771015808616 | -5270.3771020000004 | 0 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | -5270.377102 | SE/regtest-3-2/LM-KSDO-D.inp |
| SE/regtest-3-2/LM-KSDO.inp | 3 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -5270.2816931625184 | -5270.2816929999999 | 0 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | -5270.281693 | SE/regtest-3-2/LM-KSDO.inp |
| SE/regtest-3-2/N3-rp_colvar.inp | 11 | 2.0e-08 | 0.0e+00 | 2.0e+06 | -270.21563443117373 | -270.2156344 | 0 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | -270.2156344 | SE/regtest-3-2/N3-rp_colvar.inp |
| SE/regtest-3-2/O2.inp | 11 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -23.350344185743410 | -23.350344190000001 | 0 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | -23.35034419 | SE/regtest-3-2/O2.inp |
| SE/regtest-3-2/Periclase.inp | 11 | 6.0e-06 | 2.9e-06 | 2.1e+00 | -44.998481897026977 | -44.998481900000002 | 0 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.99835183 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | -44.9984819 | SE/regtest-3-2/Periclase.inp |
| SE/regtest-3-2/Periclase_2.inp | 11 | 6.0e-06 | 1.6e-09 | 3.7e+03 | -42.8230822631 | -42.823082229999997 | 0 | -42.82308223 | -42.82308223 | -42.82308221 | -42.82308217 | -42.82308222 | -42.82308222 | -42.82308222 | -42.82308226 | -42.82308226 | -42.82308226 | -42.82308226 | -42.82308226 | -42.82308226 | -42.82308222 | -42.82308228 | -42.8230822 | -42.82308227 | -42.8230822 | -42.82308225 | -42.82308223 | -42.82308224 | -42.82308222 | -42.82308226 | -42.82308216 | -42.82308225 | -42.82308227 | -42.82308222 | SE/regtest-3-2/Periclase_2.inp |
| SE/regtest-3-2/SiO2.inp | 3 | 1.0e-04 | 1.2e-06 | 8.2e+01 | -2190.7548560169639 | -2190.754856 | 0 | -2190.754856 | -2190.754856 | -2190.754856 | -2190.754857 | -2190.754856 | -2190.754856 | -2190.754855 | -2190.752186 | -2190.752186 | -2190.752186 | -2190.752186 | -2190.754856 | -2190.754833 | -2190.754856 | -2190.754857 | -2190.754856 | -2190.754856 | -2190.754857 | -2190.754857 | -2190.754856 | -2190.754856 | -2190.754856 | -2190.754856 | -2190.754856 | -2190.754853 | -2190.754856 | -2190.754856 | SE/regtest-3-2/SiO2.inp |
| SE/regtest-3-3/H2O-4.inp | 3 | 4.0e-11 | 0.0e+00 | 4.0e+03 | -636.04298707893065 | -636.0429871 | 0 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | -636.0429871 | SE/regtest-3-3/H2O-4.inp |
| SE/regtest-3-3/LiH.inp | 31 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 1.04528094398E+01 | 10.452809439999999 | 0 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | 10.45280944 | SE/regtest-3-3/LiH.inp |
| SE/regtest-3-3/wfn_ex1.inp | 3 | 5.0e-14 | 0.0e+00 | 5.0e+00 | -636.12635377881054 | -636.12635379999995 | 0 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | -636.1263538 | SE/regtest-3-3/wfn_ex1.inp |
| SE/regtest-3-3/wfn_ex2.inp | 3 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -636.12635360967624 | -636.12635360000002 | 0 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | SE/regtest-3-3/wfn_ex2.inp |
| SE/regtest-3-3/wfn_ex3.inp | 3 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -636.12635356503336 | -636.12635360000002 | 0 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | SE/regtest-3-3/wfn_ex3.inp |
| SE/regtest-3-3/wfn_ex4.inp | 3 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -636.12635359100534 | -636.12635360000002 | 0 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | -636.1263536 | SE/regtest-3-3/wfn_ex4.inp |
| SE/regtest-3-4/Al2O3.inp | 11 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -202.45570379050173 | -202.45570380000001 | 0 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | -202.4557038 | SE/regtest-3-4/Al2O3.inp |
| SE/regtest-3-4/Co_complex.inp | 11 | 6.0e-11 | 0.0e+00 | 6.0e+03 | -134.129933982423609 | -134.12993399999999 | 0 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | -134.129934 | SE/regtest-3-4/Co_complex.inp |
| SE/regtest-3-4/N3_dp_md.inp | 11 | 2.0e-08 | 0.0e+00 | 2.0e+06 | -270.16569370885304 | -270.16569370000002 | 0 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | -270.1656937 | SE/regtest-3-4/N3_dp_md.inp |
| SE/regtest-3-4/N3_rp_dp_md.inp | 11 | 2.0e-08 | 0.0e+00 | 2.0e+06 | -270.165612978414 | -270.16561300000001 | 0 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | -270.165613 | SE/regtest-3-4/N3_rp_dp_md.inp |
| SE/regtest-3-4/N3_rp_md.inp | 11 | 3.0e-08 | 0.0e+00 | 3.0e+06 | -270.16556004958409 | -270.16556000000003 | 0 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | -270.16556 | SE/regtest-3-4/N3_rp_md.inp |
| SE/regtest-3-4/SiO2_lr_quad.inp | 11 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -80.527386668852159 | -80.527386669999999 | 0 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | -80.52738667 | SE/regtest-3-4/SiO2_lr_quad.inp |
| SE/regtest-3-4/gly_noangvel.inp | 2 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -0.496541901720E+02 | -49.65419017 | 0 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | -49.65419017 | SE/regtest-3-4/gly_noangvel.inp |
| SE/regtest-4/4ring1.inp | 3 | 2.0e-09 | 5.0e-10 | 4.0e+00 | -596.99320485403643 | -596.99320479999994 | 0 | -596.9932049 | -596.9932049 | -596.9932048 | -596.993205 | -596.9932051 | -596.9932047 | -596.9932049 | -596.9932047 | -596.9932051 | -596.9932045 | -596.993205 | -596.9932046 | -596.9932049 | -596.9932049 | -596.9932047 | -596.9932049 | -596.9932048 | -596.993205 | -596.9932046 | -596.9932046 | -596.9932047 | -596.9932048 | -596.9932048 | -596.9932049 | -596.9932051 | -596.9932047 | -596.9932047 | SE/regtest-4/4ring1.inp |
| SE/regtest-4/4ring2.inp | 3 | 2.0e-09 | 5.0e-10 | 4.0e+00 | -596.9925372147834 | -596.99253720000002 | 0 | -596.9925372 | -596.9925372 | -596.9925372 | -596.9925373 | -596.9925375 | -596.9925371 | -596.9925372 | -596.992537 | -596.9925373 | -596.9925372 | -596.9925373 | -596.9925369 | -596.9925372 | -596.9925373 | -596.992537 | -596.9925373 | -596.9925372 | -596.9925373 | -596.992537 | -596.9925369 | -596.9925371 | -596.9925372 | -596.9925371 | -596.9925373 | -596.9925375 | -596.9925371 | -596.9925371 | SE/regtest-4/4ring2.inp |
| SE/regtest-4/5ring1.inp | 3 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -747.21035426294202 | -747.21035429999995 | 0 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | SE/regtest-4/5ring1.inp |
| SE/regtest-4/5ring2.inp | 3 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -747.21035426294202 | -747.21035429999995 | 0 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | -747.2103543 | SE/regtest-4/5ring2.inp |
| SE/regtest-4/5ring3.inp | 3 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -747.20965558443368 | -747.20965560000002 | 0 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | -747.2096556 | SE/regtest-4/5ring3.inp |
| SE/regtest-4/6ring1.inp | 3 | 1.0e-13 | 0.0e+00 | 1.0e+01 | -896.90110401259108 | -896.90110400000003 | 0 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | -896.901104 | SE/regtest-4/6ring1.inp |
| SE/regtest-4/6ring2.inp | 3 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -896.90118006226942 | -896.90118010000003 | 0 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | -896.9011801 | SE/regtest-4/6ring2.inp |
| SE/regtest-4/6ring3.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -896.90058084917575 | -896.90058079999994 | 0 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | -896.9005808 | SE/regtest-4/6ring3.inp |
| SE/regtest-4/6ring4.inp | 3 | 5.0e-13 | 0.0e+00 | 5.0e+01 | -896.90057395779081 | -896.90057400000001 | 0 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | -896.900574 | SE/regtest-4/6ring4.inp |
| SE/regtest-4/6ring5.inp | 3 | 5.0e-09 | 1.6e-09 | 3.2e+00 | -896.90289382793958 | -896.90289319999999 | 0 | -896.9028925 | -896.9028925 | -896.9028932 | -896.9028925 | -896.9028927 | -896.9028925 | -896.9028927 | -896.9028925 | -896.9028938 | -896.9028927 | -896.9028945 | -896.9028946 | -896.9028932 | -896.9028938 | -896.9028945 | -896.9028927 | -896.9028927 | -896.9028925 | -896.9028927 | -896.9028945 | -896.9028939 | -896.9028938 | -896.9028932 | -896.902894 | -896.9028945 | -896.902894 | -896.9028927 | SE/regtest-4/6ring5.inp |
| SE/regtest/H2O-MNDO-si-nc.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -351.41062851273358 | -351.41062849999997 | 0 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | SE/regtest/H2O-MNDO-si-nc.inp |
| SE/regtest/H2O-MNDO-si.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -351.41062850810090 | -351.41062849999997 | 0 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | SE/regtest/H2O-MNDO-si.inp |
| SE/regtest/H2O-MNDO.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -351.41062851273358 | -351.41062849999997 | 0 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | SE/regtest/H2O-MNDO.inp |
| SE/regtest/H2O-MNDOD.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -351.41062850631869 | -351.41062849999997 | 0 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | -351.4106285 | SE/regtest/H2O-MNDOD.inp |
| SE/regtest/NO2-ROKS.inp | 3 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -746.41195754911917 | -746.41195749999997 | 0 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | -746.4119575 | SE/regtest/NO2-ROKS.inp |
| SE/regtest/O-ROKS.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -316.09951999999998 | -316.09951999999998 | 0 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | -316.09952 | SE/regtest/O-ROKS.inp |
| SE/regtest/O2-ROKS.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -641.56947944509795 | -641.56947939999998 | 0 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | -641.5694794 | SE/regtest/O2-ROKS.inp |
| SE/regtest/b2h6_pm6.inp | 3 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -191.26932146375466 | -191.26932149999999 | 0 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | -191.2693215 | SE/regtest/b2h6_pm6.inp |
| SE/regtest/brcl.inp | 3 | 9.0e-12 | 0.0e+00 | 9.0e+02 | -421.70439235613492 | -421.70439240000002 | 0 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | -421.7043924 | SE/regtest/brcl.inp |
| SE/regtest/c2h4.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -311.78373390456750 | -311.78373390000002 | 0 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | -311.7837339 | SE/regtest/c2h4.inp |
| SE/regtest/c2h4_rm1.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -306.76506723638988 | -306.76506719999998 | 0 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | -306.7650672 | SE/regtest/c2h4_rm1.inp |
| SE/regtest/ch2o.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -475.58698781898693 | -475.58698779999997 | 0 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | -475.5869878 | SE/regtest/ch2o.inp |
| SE/regtest/ch2o_pm6.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -440.23051289700749 | -440.23051290000001 | 0 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | -440.2305129 | SE/regtest/ch2o_pm6.inp |
| SE/regtest/ch4-ot.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -180.05385433112914 | -180.05385430000001 | 0 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | -180.0538543 | SE/regtest/ch4-ot.inp |
| SE/regtest/ch4-restart.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -180.05471494670982 | -180.05471489999999 | 0 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | SE/regtest/ch4-restart.inp |
| SE/regtest/ch4.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -180.05471494670974 | -180.05471489999999 | 0 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | -180.0547149 | SE/regtest/ch4.inp |
| SE/regtest/dimer_atprop.inp | 3 | 2.0e-13 | 0.0e+00 | 2.0e+01 | -697.08211512090054 | -697.08211510000001 | 0 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | -697.0821151 | SE/regtest/dimer_atprop.inp |
| SE/regtest/geom.inp | 3 | 3.0e-14 | 0.0e+00 | 3.0e+00 | -5484.9811538371541 | -5484.9811540000001 | 0 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | -5484.981154 | SE/regtest/geom.inp |
| SE/regtest/h2o.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -348.56201315272017 | -348.56201320000002 | 0 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | SE/regtest/h2o.inp |
| SE/regtest/h2o_gks.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -312.50238362395930 | -312.50238359999997 | 0 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | -312.5023836 | SE/regtest/h2o_gks.inp |
| SE/regtest/h2o_gks_e.inp | 3 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -312.28506268669480 | -312.28506270000003 | 0 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | -312.2850627 | SE/regtest/h2o_gks_e.inp |
| SE/regtest/h2o_gks_p.inp | 3 | 9.0e-14 | 0.0e+00 | 9.0e+00 | -312.50255232278641 | -312.50255229999999 | 0 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | -312.5025523 | SE/regtest/h2o_gks_p.inp |
| SE/regtest/h2o_lsd-ot.inp | 3 | 2.0e-14 | 0.0e+00 | 2.0e+00 | -348.56201309940241 | -348.5620131 | 0 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | -348.5620131 | SE/regtest/h2o_lsd-ot.inp |
| SE/regtest/h2o_lsd.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -348.56201315083575 | -348.56201320000002 | 0 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | -348.5620132 | SE/regtest/h2o_lsd.inp |
| SE/regtest/h2o_vib.inp | 8 | 8.0e-06 | 8.3e-09 | 9.6e+02 | 1922.908914 | 1922.9089140000001 | 0 | 1922.908914 | 1922.908914 | 1922.908914 | 1922.908914 | 1922.908914 | 1922.90893 | 1922.90893 | 1922.90893 | 1922.90893 | 1922.90893 | 1922.90893 | 1922.90893 | 1922.90893 | 1922.908914 | 1922.908914 | 1922.90893 | 1922.908914 | 1922.908914 | 1922.908914 | 1922.908914 | 1922.908914 | 1922.908914 | 1922.908914 | 1922.908914 | 1922.908914 | 1922.908914 | 1922.908914 | SE/regtest/h2o_vib.inp |
| SE/regtest/h2op.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -325.35457974557710 | -325.35457969999999 | 0 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | -325.3545797 | SE/regtest/h2op.inp |
| SE/regtest/h2op_2.inp | 3 | 2.0e-10 | 3.0e-10 | 6.6e-01 | -329.25843415861925 | -329.25843420000001 | 6 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584341 | -329.2584341 | -329.2584341 | -329.2584341 | -329.2584341 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584341 | -329.2584342 | -329.2584342 | -329.2584342 | -329.2584342 | SE/regtest/h2op_2.inp |
| SE/regtest/h2po4.inp | 3 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -2630.34613336826851 | -2630.346133 | 0 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | -2630.346133 | SE/regtest/h2po4.inp |
| SE/regtest/hcl.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -277.98253318495540 | -277.98253319999998 | 0 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | -277.9825332 | SE/regtest/hcl.inp |
| SE/regtest/hcn.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -346.49686119222844 | -346.49686120000001 | 0 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | -346.4968612 | SE/regtest/hcn.inp |
| SE/regtest/hcn_pm6.inp | 3 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -314.52868313880845 | -314.52868310000002 | 0 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | -314.5286831 | SE/regtest/hcn_pm6.inp |
| SE/regtest/hf.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -499.98506659307856 | -499.98506659999998 | 0 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | -499.9850666 | SE/regtest/hf.inp |
| SE/regtest/ice-ewald-mol.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2502.02061965270150 | -2502.0206199999998 | 0 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | SE/regtest/ice-ewald-mol.inp |
| SE/regtest/ice-ewald-nomol.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2502.02061965270195 | -2502.0206199999998 | 0 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | -2502.02062 | SE/regtest/ice-ewald-nomol.inp |
| SE/regtest/ice-ewald-r_cut.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -2502.01852258319195 | -2502.0185230000002 | 0 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | -2502.018523 | SE/regtest/ice-ewald-r_cut.inp |
| SE/regtest/nh4.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -256.98965446201606 | -256.98965449999997 | 0 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | -256.9896545 | SE/regtest/nh4.inp |
| SE/regtest/sih_x.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -96.26092844300443 | -96.260928440000001 | 0 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | SE/regtest/sih_x.inp |
| SE/regtest/sih_y.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -96.26092844300442 | -96.260928440000001 | 0 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | -96.26092844 | SE/regtest/sih_y.inp |
| SE/regtest/st.inp | 3 | 6.0e-11 | 0.0e+00 | 6.0e+03 | -2068.3329609679545 | -2068.3329610000001 | 0 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | -2068.332961 | SE/regtest/st.inp |
| SE/regtest/tio.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -349.24954119989451 | -349.24954120000001 | 0 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | SE/regtest/tio.inp |
| SE/regtest/tio_noheader.inp | 3 | 1.0e-14 | 0.0e+00 | 1.0e+00 | -349.24954119989451 | -349.24954120000001 | 0 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | -349.2495412 | SE/regtest/tio_noheader.inp |
| SIRIUS/regtest-1/Au.inp | 85 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -147.227895856458247 | -147.22789230000001 | 0 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | -147.2278923 | SIRIUS/regtest-1/Au.inp | ||||||||||||
| SIRIUS/regtest-1/Fe.inp | 85 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -253.668684545290461 | -253.66869629999999 | 0 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | SIRIUS/regtest-1/Fe.inp | ||||||||||||
| SIRIUS/regtest-1/Fe_dos.inp | 85 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -253.668684545287363 | -253.66869629999999 | 0 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | -253.6686963 | SIRIUS/regtest-1/Fe_dos.inp | ||||||||||||
| SIRIUS/regtest-1/He-full-potential.inp | 85 | 2.0e-05 | 0.0e+00 | 2.0e+09 | -2.835079449006924 | -2.8351078040000002 | 0 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | -2.835107804 | SIRIUS/regtest-1/He-full-potential.inp | ||||||||||||
| SIRIUS/regtest-1/LiF.inp | 85 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -36.658534644530739 | -36.658529489999999 | 0 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | -36.65852949 | SIRIUS/regtest-1/LiF.inp | ||||||||||||
| SIRIUS/regtest-1/N2.inp | 85 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -16.572137676650989 | -16.572137680000001 | 0 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | -16.57213768 | SIRIUS/regtest-1/N2.inp | ||||||||||||
| SIRIUS/regtest-1/SrVO.inp | 85 | 1.0e-05 | 0.0e+00 | 1.0e+09 | -156.387115103329052 | -156.38712889999999 | 0 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | -156.3871289 | SIRIUS/regtest-1/SrVO.inp | ||||||||||||
| SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp | 59 | 5.0e-05 | 2.1e-05 | 2.4e+00 | -0.028422091 | -0.028422142000000001 | 0 | -0.028422149 | -0.028422288 | -0.028421611 | -0.028422445 | -0.028422144 | -0.028422126 | -0.02842195 | -0.028422376 | -0.028421969 | -0.028422212 | -0.028421983 | -0.028422268 | -0.028422238 | -0.028422445 | -0.02842177 | -0.028422083 | -0.028422113 | -0.028421797 | -0.028422297 | -0.028422371 | -0.028421661 | -0.028422048 | -0.028422142 | -0.028422106 | -0.028422247 | -0.028421538 | -0.028422362 | SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp |
| SWARM/regtest-glbopt-1/LJ10_minhop_1.inp | 59 | 5.0e-05 | 0.0e+00 | 5.0e+09 | -0.026595092000000001 | -0.026595092000000001 | 0 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | -0.026595092 | SWARM/regtest-glbopt-1/LJ10_minhop_1.inp |
| SWARM/regtest-glbopt-1/LJ10_minhop_2.inp | 59 | 5.0e-05 | 1.0e-05 | 4.9e+00 | -0.028421844000000002 | -0.028422123000000001 | 0 | -0.028422122 | -0.028422123 | -0.028421861 | -0.028422123 | -0.028422124 | -0.028422123 | -0.028422123 | -0.028422123 | -0.028422123 | -0.028422123 | -0.028422123 | -0.028422123 | -0.028421848 | -0.028422123 | -0.028422123 | -0.028421835 | -0.028422125 | -0.028422123 | -0.028422124 | -0.028422124 | -0.028422123 | -0.028422124 | -0.028421861 | -0.028422123 | -0.028422124 | -0.028422123 | -0.028422124 | SWARM/regtest-glbopt-1/LJ10_minhop_2.inp |
| TAMC/regtest/dimer.inp | 11 | 1.0e-04 | 6.4e-10 | 1.6e+05 | -31.336010787896299 | -31.336010770000001 | 0 | -31.33601077 | -31.33601077 | -31.33601078 | -31.33601077 | -31.33601075 | -31.33601076 | -31.33601077 | -31.33601077 | -31.33601076 | -31.33601075 | -31.33601077 | -31.33601077 | -31.33601077 | -31.33601077 | -31.33601076 | -31.33601076 | -31.33601075 | -31.33601076 | -31.33601075 | -31.33601077 | -31.33601077 | -31.33601076 | -31.33601076 | -31.33601075 | -31.33601077 | -31.33601076 | -31.33601077 | TAMC/regtest/dimer.inp |
| TMC/regtest/TMC_1pot_H2ONH4.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.203287689240221 | 0.20328768920000001 | 0 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | 0.2032876892 | TMC/regtest/TMC_1pot_H2ONH4.inp | |||||||||
| TMC/regtest/TMC_NPT.inp | 1 | 9.0e-14 | 0.0e+00 | 9.0e+00 | 4.4183527090890706 | 4.4183527089999997 | 0 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | 4.418352709 | TMC/regtest/TMC_NPT.inp | |||||||||
| TMC/regtest/TMC_NPT_2pot.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 4.7682876287348002 | 4.7682876289999996 | 0 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | 4.768287629 | TMC/regtest/TMC_NPT_2pot.inp | |||||||||
| TMC/regtest/TMC_NPT_2pot_2.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 4.7658426157334555 | 4.7658426159999996 | 0 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | 4.765842616 | TMC/regtest/TMC_NPT_2pot_2.inp | |||||||||
| TMC/regtest/TMC_NPT_2pot_PT.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 4.7855708318741712 | 4.7855708320000003 | 0 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | 4.785570832 | TMC/regtest/TMC_NPT_2pot_PT.inp | |||||||||
| TMC/regtest/TMC_PT.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.55029051152245501 | 0.55029051149999997 | 0 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | 0.5502905115 | TMC/regtest/TMC_PT.inp | |||||||||
| TMC/regtest/TMC_atom_swap_test.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.84895905876093891 | 0.8489590588 | 0 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | 0.8489590588 | TMC/regtest/TMC_atom_swap_test.inp | |||||||||
| TMC/regtest/TMC_prot_reorder.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 4.7761910846989544 | 4.7761910849999998 | 0 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | 4.776191085 | TMC/regtest/TMC_prot_reorder.inp | |||||||||
| TMC/regtest/TMC_test_restart_0.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.56475525941138938 | 0.56475525940000004 | 0 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | 0.5647552594 | TMC/regtest/TMC_test_restart_0.inp | |||||||||
| TMC/regtest/TMC_test_restart_1.inp | 1 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.55218050338752289 | 0.55218050340000002 | 0 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | 0.5521805034 | TMC/regtest/TMC_test_restart_1.inp | |||||||||
| TMC/regtest/TMC_walltime.inp | 39 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.71136711932820296 | 0.71136711929999996 | 0 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | 0.7113671193 | TMC/regtest/TMC_walltime.inp | |||||||||
| TMC/regtest_ana_post_proc/TMC_ana_G_R.inp | 39 | 3.5e-03 | 3.3e-03 | 1.1e+00 | 0.00512119420581984 | 0.005121194206 | 0 | 0.005121194206 | 0.005121194206 | 0.005104480621 | 0.005121194206 | 0.005121194206 | 0.005121194206 | 0.005121194206 | 0.005121194206 | 0.005121194206 | 0.005121194206 | 0.005121194206 | 0.005121194206 | 0.005121194206 | 0.005104480621 | 0.005121194206 | 0.005121194206 | 0.005121194206 | 0.005121194206 | TMC/regtest_ana_post_proc/TMC_ana_G_R.inp | |||||||||
| TMC/regtest_ana_post_proc/TMC_ana_all.inp | 39 | 3.5e-02 | 3.0e-02 | 1.2e+00 | 0.76812571375286065 | 0.76812571380000005 | 0 | 0.7681257138 | 0.7681257138 | 0.7447667088 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7447667088 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | TMC/regtest_ana_post_proc/TMC_ana_all.inp | |||||||||
| TMC/regtest_ana_post_proc/TMC_ana_density.inp | 39 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.13965929400215982 | 0.13965929399999999 | 0 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | 0.139659294 | TMC/regtest_ana_post_proc/TMC_ana_density.inp | |||||||||
| TMC/regtest_ana_post_proc/TMC_ana_deviation.inp | 39 | 3.5e-02 | 3.0e-02 | 1.2e+00 | 0.76812571375286065 | 0.76812571380000005 | 0 | 0.7681257138 | 0.7681257138 | 0.7447667088 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7447667088 | 0.7681257138 | 0.7681257138 | 0.7681257138 | 0.7681257138 | TMC/regtest_ana_post_proc/TMC_ana_deviation.inp | |||||||||
| TMC/regtest_ana_post_proc/TMC_ana_restart.inp | 39 | 3.5e-02 | 3.0e-02 | 1.2e+00 | 0.75766069922260437 | 0.75766069920000001 | 0 | 0.7576606992 | 0.7576606992 | 0.7352890103 | 0.7576606992 | 0.7576606992 | 0.7576606992 | 0.7576606992 | 0.7576606992 | 0.7576606992 | 0.7576606992 | 0.7576606992 | 0.7576606992 | 0.7576606992 | 0.7352890103 | 0.7576606992 | 0.7576606992 | 0.7576606992 | 0.7576606992 | TMC/regtest_ana_post_proc/TMC_ana_restart.inp | |||||||||
| optimize_input/regtest-1/driver-restart.inp | 45 | 1.0e-06 | 0.0e+00 | 1.0e+08 | 107.6965059321592 | 107.69650590000001 | 0 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | 107.6965059 | optimize_input/regtest-1/driver-restart.inp |
| optimize_input/regtest-1/driver-stride.inp | 45 | 1.0e-14 | 0.0e+00 | 1.0e+00 | 0.1072343388958498E+03 | 107.2343389 | 0 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | 107.2343389 | optimize_input/regtest-1/driver-stride.inp |
| optimize_input/regtest-1/driver.inp | 45 | 1.0e-05 | 0.0e+00 | 1.0e+09 | 107.23470637605151 | 107.23470639999999 | 0 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | 107.2347064 | optimize_input/regtest-1/driver.inp |
| xTB/regtest-1/ch2o.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.84456570296343 | -7.8445657029999998 | 0 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | xTB/regtest-1/ch2o.inp |
| xTB/regtest-1/ch2o_geo.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.84652942485169 | -7.8465294249999999 | 0 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | -7.846529425 | xTB/regtest-1/ch2o_geo.inp |
| xTB/regtest-1/ch2o_lsd.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.19650182424155 | -7.1965018240000003 | 0 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | xTB/regtest-1/ch2o_lsd.inp |
| xTB/regtest-1/ch2o_smear.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.19650182424155 | -7.1965018240000003 | 0 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | -7.196501824 | xTB/regtest-1/ch2o_smear.inp |
| xTB/regtest-1/ghost.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.03458221876736 | -1.034582219 | 0 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | -1.034582219 | xTB/regtest-1/ghost.inp |
| xTB/regtest-1/h2.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -1.03458223634251 | -1.0345822360000001 | 0 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | -1.034582236 | xTB/regtest-1/h2.inp |
| xTB/regtest-1/h2_kab.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -0.99816707611986 | -0.99816707609999999 | 0 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | -0.9981670761 | xTB/regtest-1/h2_kab.inp |
| xTB/regtest-1/h2o-atprop.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -185.16262201741714 | -185.162622 | 0 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | -185.162622 | xTB/regtest-1/h2o-atprop.inp |
| xTB/regtest-1/h2o-atprop0.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -187.45499307089042 | -187.4549931 | 0 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | -187.4549931 | xTB/regtest-1/h2o-atprop0.inp |
| xTB/regtest-1/h2o-md.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -185.14385714384289 | -185.14385709999999 | 0 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | -185.1438571 | xTB/regtest-1/h2o-md.inp |
| xTB/regtest-1/h2o_dimer.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11.54506384435821 | -11.545063839999999 | 0 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | -11.54506384 | xTB/regtest-1/h2o_dimer.inp |
| xTB/regtest-1/h2o_str.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.76524673249110 | -5.7652467319999996 | 0 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | -5.765246732 | xTB/regtest-1/h2o_str.inp |
| xTB/regtest-1/si_geo.inp | 1 | 1.0e-11 | 0.0e+00 | 1.0e+03 | -14.51194886943525 | -14.511948869999999 | 0 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | -14.51194887 | xTB/regtest-1/si_geo.inp |
| xTB/regtest-1/si_kp.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.73191413260763 | -14.73191413 | 0 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | -14.73191413 | xTB/regtest-1/si_kp.inp |
| xTB/regtest-1/tcif.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -27.71649842836537 | -27.716498430000001 | 0 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | -27.71649843 | xTB/regtest-1/tcif.inp |
| xTB/regtest-1/tmol.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -41.90845660778482 | -41.908456610000002 | 0 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | xTB/regtest-1/tmol.inp |
| xTB/regtest-2/H2O-field-gopt-lsd.inp | 1 | 4.0e-12 | 0.0e+00 | 4.0e+02 | -5.76970797174834 | -5.769707972 | 0 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | -5.769707972 | xTB/regtest-2/H2O-field-gopt-lsd.inp |
| xTB/regtest-2/H2O-field-gopt.inp | 1 | 3.0e-11 | 0.0e+00 | 3.0e+03 | -5.76970818700878 | -5.769708187 | 0 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | -5.769708187 | xTB/regtest-2/H2O-field-gopt.inp |
| xTB/regtest-2/H2O-field-lsd.inp | 1 | 4.0e-14 | 0.0e+00 | 4.0e+00 | -5.76959233315201 | -5.7695923330000003 | 0 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | -5.769592333 | xTB/regtest-2/H2O-field-lsd.inp |
| xTB/regtest-2/HF-dfield-gopt.inp | 1 | 1.0e-09 | 0.0e+00 | 1.0e+05 | -5.66065888870620 | -5.6606588889999996 | 0 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | -5.660658889 | xTB/regtest-2/HF-dfield-gopt.inp |
| xTB/regtest-2/HF-dfield.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.66052242442153 | -5.6605224239999998 | 0 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | -5.660522424 | xTB/regtest-2/HF-dfield.inp |
| xTB/regtest-2/HF-field-gopt.inp | 1 | 5.0e-09 | 1.8e-10 | 2.8e+01 | -5.66367831097363 | -5.663678311 | 0 | -5.663678311 | -5.663678311 | -5.663678312 | -5.663678311 | -5.66367831 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.663678311 | -5.66367831 | -5.663678311 | -5.66367831 | -5.663678311 | -5.663678311 | xTB/regtest-2/HF-field-gopt.inp |
| xTB/regtest-2/HF-field.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.62813329327978 | -5.6281332930000003 | 0 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | -5.628133293 | xTB/regtest-2/HF-field.inp |
| xTB/regtest-2/HF-loc-field-gopt.inp | 1 | 2.0e-08 | 3.5e-10 | 5.7e+01 | -5.67004654243380 | -5.6700465429999998 | 0 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046544 | -5.670046543 | -5.670046542 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046543 | -5.670046545 | xTB/regtest-2/HF-loc-field-gopt.inp |
| xTB/regtest-2/HF-loc-field.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.65286303322644 | -5.652863033 | 0 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | -5.652863033 | xTB/regtest-2/HF-loc-field.inp |
| xTB/regtest-3/H2O-geo-pdos.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.76872484344198 | -5.7687248430000002 | 0 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | -5.768724843 | xTB/regtest-3/H2O-geo-pdos.inp |
| xTB/regtest-3/NdF3.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -16.30904020314352 | -16.309040199999998 | 0 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | -16.3090402 | xTB/regtest-3/NdF3.inp |
| xTB/regtest-3/ch2o.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.84456570305608 | -7.8445657029999998 | 0 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | xTB/regtest-3/ch2o.inp |
| xTB/regtest-3/ch2o_cube.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.84456570305607 | -7.8445657029999998 | 0 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | xTB/regtest-3/ch2o_cube.inp |
| xTB/regtest-3/ch2o_dens.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.84456570305607 | -7.8445657029999998 | 0 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | xTB/regtest-3/ch2o_dens.inp |
| xTB/regtest-3/ch2o_loc.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -13.55045387785839 | -13.550453879999999 | 0 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | -13.55045388 | xTB/regtest-3/ch2o_loc.inp |
| xTB/regtest-3/ch2o_mos.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.84456570305607 | -7.8445657029999998 | 0 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | xTB/regtest-3/ch2o_mos.inp |
| xTB/regtest-3/ch2o_print.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.84456570305608 | -7.8445657029999998 | 0 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | -7.844565703 | xTB/regtest-3/ch2o_print.inp |
| xTB/regtest-3/graphite-stm.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -7.91403228335400 | -7.9140322830000001 | 0 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | -7.914032283 | xTB/regtest-3/graphite-stm.inp |
| xTB/regtest-3/h2o_emd.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.76621483845024 | -5.7662148379999998 | 0 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | -5.766214838 | xTB/regtest-3/h2o_emd.inp |
| xTB/regtest-3/h2o_rtp.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.76539152285971 | -5.7653915229999999 | 0 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | -5.765391523 | xTB/regtest-3/h2o_rtp.inp |
| xTB/regtest-3/si8_wan.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.36325382143829 | -14.363253820000001 | 0 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | -14.36325382 | xTB/regtest-3/si8_wan.inp |
| xTB/regtest-3/si_band.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.73032998731853 | -14.73032999 | 0 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | xTB/regtest-3/si_band.inp |
| xTB/regtest-3/si_dos.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.73032998731853 | -14.73032999 | 0 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | xTB/regtest-3/si_dos.inp |
| xTB/regtest-3/si_kp.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.73032998731771 | -14.73032999 | 0 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | xTB/regtest-3/si_kp.inp |
| xTB/regtest-3/si_print.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -14.73032998731853 | -14.73032999 | 0 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | -14.73032999 | xTB/regtest-3/si_print.inp |
| xTB/regtest-3/tmol.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -41.90845660778482 | -41.908456610000002 | 0 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | xTB/regtest-3/tmol.inp |
| xTB/regtest-4/H2O-32-xtb-ls-1.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -46.140441340701784 | -46.140441340000002 | 0 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | -46.14044134 | xTB/regtest-4/H2O-32-xtb-ls-1.inp |
| xTB/regtest-4/H2O-32-xtb-ls-2.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -46.149897222623842 | -46.14989722 | 0 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | -46.14989722 | xTB/regtest-4/H2O-32-xtb-ls-2.inp |
| xTB/regtest-4/H2O-32-xtb-ls-3.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -92.314662149041851 | -92.314662150000004 | 0 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | -92.31466215 | xTB/regtest-4/H2O-32-xtb-ls-3.inp |
| xTB/regtest-4/H2O-32-xtb-ls-4.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -92.314660970750793 | -92.314660970000006 | 0 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | xTB/regtest-4/H2O-32-xtb-ls-4.inp |
| xTB/regtest-4/H2O-32-xtb-ls-5.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -92.314661815852020 | -92.314661819999998 | 0 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | xTB/regtest-4/H2O-32-xtb-ls-5.inp |
| xTB/regtest-4/H2O-32-xtb-ls-6.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -92.314660970750793 | -92.314660970000006 | 0 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | -92.31466097 | xTB/regtest-4/H2O-32-xtb-ls-6.inp |
| xTB/regtest-4/H2O-32-xtb-ls-7.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -92.314661795311508 | -92.314661799999996 | 0 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | -92.3146618 | xTB/regtest-4/H2O-32-xtb-ls-7.inp |
| xTB/regtest-4/H2O-32-xtb-ls-8.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -92.314661818553091 | -92.314661819999998 | 0 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | -92.31466182 | xTB/regtest-4/H2O-32-xtb-ls-8.inp |
| xTB/regtest-4/H2O-32-xtb-trs4-dyn.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -46.149897253047165 | -46.149897250000002 | 0 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | xTB/regtest-4/H2O-32-xtb-trs4-dyn.inp |
| xTB/regtest-4/H2O-32-xtb-trs4.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -46.149897253047165 | -46.149897250000002 | 0 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | -46.14989725 | xTB/regtest-4/H2O-32-xtb-trs4.inp |
| xTB/regtest-4/H2O-xtb-tc2-1.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -92.314661083181150 | -92.314661079999993 | 0 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | xTB/regtest-4/H2O-xtb-tc2-1.inp |
| xTB/regtest-4/H2O-xtb-tc2-2.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -92.314661083180596 | -92.314661079999993 | 0 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | -92.31466108 | xTB/regtest-4/H2O-xtb-tc2-2.inp |
| xTB/regtest-4/h2o_vib.inp | 8 | 8.0e-06 | 7.4e-06 | 1.1e+00 | 1465.672 | 1465.6646900000001 | 0 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.675518 | 1465.66469 | 1465.66469 | 1465.675518 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | 1465.66469 | xTB/regtest-4/h2o_vib.inp |
| xTB/regtest-4/tmol.inp | 11 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -41.908456607784821 | -41.908456610000002 | 0 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | -41.90845661 | xTB/regtest-4/tmol.inp |
| xTB/regtest-5/AdeThyvdW.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -58.89501835799521 | -58.895018360000002 | 0 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | -58.89501836 | xTB/regtest-5/AdeThyvdW.inp |
| xTB/regtest-5/Ru_geo.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -7.01245481257972 | -7.0124548129999997 | 0 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | -7.012454813 | xTB/regtest-5/Ru_geo.inp |
| xTB/regtest-5/ice.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -46.30708081122568 | -46.307080810000002 | 0 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | xTB/regtest-5/ice.inp |
| xTB/regtest-5/ice2.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -46.30708081091197 | -46.307080810000002 | 0 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | -46.30708081 | xTB/regtest-5/ice2.inp |
| xTB/regtest-debug/ch2o_t01.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.108915750509E+01 | 1.089157505 | 0 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | xTB/regtest-debug/ch2o_t01.inp |
| xTB/regtest-debug/ch2o_t02.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.108915750509E+01 | 1.089157505 | 0 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | 1.089157505 | xTB/regtest-debug/ch2o_t02.inp |
| xTB/regtest-debug/ch2o_t03.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.114819181828E+01 | 1.1481918179999999 | 0 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | 1.148191818 | xTB/regtest-debug/ch2o_t03.inp |
| xTB/regtest-debug/ch2o_t04.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.109829662200E+01 | 1.0982966219999999 | 0 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | 1.098296622 | xTB/regtest-debug/ch2o_t04.inp |
| xTB/regtest-debug/ch2o_t05.inp | 87 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.226843652140E+02 | 22.684365209999999 | 0 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | 22.68436521 | xTB/regtest-debug/ch2o_t05.inp |
| xTB/regtest-debug/ch2o_t06.inp | 87 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.229761888713E+02 | 22.976188870000001 | 0 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | 22.97618887 | xTB/regtest-debug/ch2o_t06.inp |
| xTB/regtest-debug/ch2o_t07.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.954101834865E+00 | 0.9541018349 | 0 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | 0.9541018349 | xTB/regtest-debug/ch2o_t07.inp |
| xTB/regtest-debug/ch2o_t08.inp | 86 | 1.0e-12 | 0.0e+00 | 1.0e+02 | 0.963128388956E+00 | 0.96312838899999997 | 0 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | 0.963128389 | xTB/regtest-debug/ch2o_t08.inp |
| xTB/regtest-debug/ch3br_atprop_nonbond.inp | 1 | 1.0e-10 | 0.0e+00 | 1.0e+04 | -11.78112909303997 | -11.78112909 | 0 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | -11.78112909 | xTB/regtest-debug/ch3br_atprop_nonbond.inp |
| xTB/regtest-debug/ch3br_nonbond.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11.78062802267188 | -11.78062802 | 0 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | -11.78062802 | xTB/regtest-debug/ch3br_nonbond.inp |
| xTB/regtest-debug/ch3br_nonbond_2.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -11.78062819229165 | -11.78062819 | 0 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | -11.78062819 | xTB/regtest-debug/ch3br_nonbond_2.inp |
| xTB/regtest-stda-force/h2o_f12.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.85052842359978 | -5.8505284240000002 | 0 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | -5.850528424 | xTB/regtest-stda-force/h2o_f12.inp |
| xTB/regtest-stda-force/h2o_f13.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.76860088550339 | -5.7686008859999998 | 0 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | xTB/regtest-stda-force/h2o_f13.inp |
| xTB/regtest-stda-force/h2o_f14.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.76860088550339 | -5.7686008859999998 | 0 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | -5.768600886 | xTB/regtest-stda-force/h2o_f14.inp |
| xTB/regtest-stda-force/h2o_f18.inp | 1 | 1.0e-12 | 0.0e+00 | 1.0e+02 | -5.76959310723082 | -5.7695931070000004 | 0 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | -5.769593107 | xTB/regtest-stda-force/h2o_f18.inp |
| xTB/regtest-stda/water_xTB.inp | 37 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 0.125917E+00 | 0.125917 | 0 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | 0.125917 | xTB/regtest-stda/water_xTB.inp |
| xTB/regtest-stda/water_xTB_2.inp | 37 | 2.0e-05 | 0.0e+00 | 2.0e+09 | 0.186821E+00 | 0.18682099999999999 | 0 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | 0.186821 | xTB/regtest-stda/water_xTB_2.inp |
Page last updated: 2024-04-25T05:21:10