Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871790e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.861977570020827e-14 | PASS |
| Energy [step 100] | -1.989121104550111e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 2.176037128265307e-14 | PASS |
| Multipoles [step 0] | 1.776356839400250e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -2.442490654175344e-15 | PASS |
| Multipoles [step 100] | -1.612839439177015e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -7.283063041541027e-14 | PASS |
| Populations [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Populations [step 100] | -1.748307636292364e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 2.858824288409778e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999796208362e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916380093208e-08 | PASS |
| Projections 1-1 [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Projections 1-1 [step 100] | 5.184501854146359e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.295386103412511e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 4.909538487557485e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 4.072172121880309e-16 | PASS |