Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit c1843387c3c25bf42356cee40f04165a0aff5f6f >
Run foss-cmake-zen4: [foss2023a-mpi, ci-foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871791e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 1.008082506359642e-13 | PASS |
| Energy [step 100] | -1.989121104550111e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.863576125695545e-14 | PASS |
| Multipoles [step 0] | 1.287858708565182e-14 | 4.218847493575595e-15 | 1.000000000000000e-04 | 8.659739592076221e-15 | PASS |
| Multipoles [step 100] | -1.612839439177023e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.214583988939921e-13 | PASS |
| Populations [step 0] | 6.240013019814637e-32 | 0.000000000000000e+00 | 1.000000000000000e-04 | 6.240013019814637e-32 | PASS |
| Populations [step 100] | -1.748307636292380e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 1.332267629550188e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999796208356e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916435604359e-08 | PASS |
| Projections 1-1 [step 0] | -2.498001805406602e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | -2.498001805406602e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854146566e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.088607065076076e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -2.445960101127298e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -3.283326466804474e-16 | PASS |