Input 01-sg15-h.01-gs.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -4.459930300000000e-01 | -4.459930300000000e-01 | 2.230000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.330965700000000e-01 | -2.330965600000000e-01 | 1.170000000000000e-07 | -9.999999994736442e-09 | PASS |
| Hartree energy | 2.835937000000000e-01 | 2.835937000000000e-01 | 1.420000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy | -1.934950200000000e-01 | -1.934950200000000e-01 | 9.670000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.970468000000000e-02 | -3.970468000000000e-02 | 1.990000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 4.209446700000000e-01 | 4.209446700000000e-01 | 2.100000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -9.173317100000000e-01 | -9.173317000000000e-01 | 4.590000000000000e-07 | -1.000000005024759e-08 | PASS |
| Non-local energy | -3.254520000000000e-02 | -3.254520000000000e-02 | 1.630000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue | -2.330970000000000e-01 | -2.330970000000000e-01 | 1.170000000000000e-05 | 0.000000000000000e+00 | PASS |