Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 4104ea28a473696fae3c7fad4406bf86d5f6976c >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871792e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 1.003641614261142e-13 | PASS |
| Energy [step 100] | -1.989121104550112e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.796962744218035e-14 | PASS |
| Multipoles [step 0] | 8.881784197001252e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | 4.662936703425657e-15 | PASS |
| Multipoles [step 100] | -1.612839439176998e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -9.614531393253856e-14 | PASS |
| Populations [step 0] | 7.703719777548969e-32 | 0.000000000000000e+00 | 1.000000000000000e-04 | 7.703719777548969e-32 | PASS |
| Populations [step 100] | -1.748307636292369e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 2.386979502944087e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 2.220446049250313e-16 | PASS |
| Ionch [step 100] | 9.999999796208356e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916435604359e-08 | PASS |
| Projections 1-1 [step 0] | 2.775557561562891e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.775557561562891e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854146548e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.106648189226235e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 7.302101631689872e-17 | 8.373663656771763e-17 | 1.000000000000000e-04 | -1.071562025081891e-17 | PASS |