Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871794e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.462297281155770e-14 | PASS |
| Energy [step 100] | -1.989121104550113e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 2.042810365310288e-14 | PASS |
| Multipoles [step 0] | -1.776356839400250e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -5.995204332975845e-15 | PASS |
| Multipoles [step 100] | -1.612839439177037e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -9.459100169806334e-14 | PASS |
| Populations [step 0] | 1.232595164407831e-32 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.232595164407831e-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 | 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] | 1.110223024625157e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.110223024625157e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854146276e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.378652830259398e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 2.888314587501384e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 2.050948221824207e-16 | PASS |