Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871793e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.639932965095795e-14 | PASS |
| Energy [step 100] | -1.989121104550118e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 1.465494392505207e-14 | PASS |
| Multipoles [step 0] | 1.776356839400250e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -2.442490654175344e-15 | PASS |
| Multipoles [step 100] | -1.612839439177045e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -1.030286966852145e-13 | PASS |
| Populations [step 0] | 7.703719777548943e-32 | 0.000000000000000e+00 | 1.000000000000000e-04 | 7.703719777548943e-32 | PASS |
| Populations [step 100] | -1.748307636292351e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 4.218847493575595e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999796208361e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916391195438e-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] | 5.184501854147189e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.465494392505207e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -7.364443256607789e-17 | 8.373663656771763e-17 | 1.000000000000000e-04 | -1.573810691337955e-16 | PASS |