Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787677e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -3.228528555609955e-13 | PASS |
| Energy [step 50] | 3.935727829705796e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -2.042810365310288e-13 | PASS |
| Energy [step 100] | 3.935727829645043e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | 4.352074256530614e-14 | PASS |
| Density matrix (Re) [step 50] | 8.235000000000001e-02 | 8.235000000000001e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Density matrix (Im) [step 50] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Density matrix (Re) [step 100] | 8.223000000000000e-02 | 8.223000000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Density matrix (Im) [step 100] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |