Input 24-hartree_fock_1D.01-gs.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_min_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 | -4.884828460900000e+02 | -4.884828460900000e+02 | 2.440000000000000e-07 | -5.684341886080801e-14 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -4.873826427300000e+02 | -4.873826427300000e+02 | 2.440000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.031372700000000e-01 | 2.031372700000000e-01 | 1.020000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.350147660000000e+00 | 7.350147660000000e+00 | 3.680000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -4.602756032300000e+02 | -4.602756032300000e+02 | 2.300000000000000e-07 | 0.000000000000000e+00 | PASS |
| Direct gap | 7.855000000000000e+00 | 7.855000000000000e+00 | 3.930000000000000e-02 | 8.881784197001252e-16 | PASS |
| Indirect gap | 7.855000000000000e+00 | 7.855000000000000e+00 | 3.930000000000000e-02 | 8.881784197001252e-16 | PASS |