Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss-cmake-zen4: [foss2023a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871802e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 8.970602038971265e-14 | PASS |
| Energy [step 100] | -1.989121104550135e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 1.532107773982716e-14 | PASS |
| Multipoles [step 0] | 4.846722728199953e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | 6.278752346243582e-16 | PASS |
| Multipoles [step 100] | -1.612839439177022e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.203481758693670e-13 | PASS |
| Populations [step 0] | 2.153717704671696e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.153717704671696e-34 | PASS |
| Populations [step 100] | -1.748307636292375e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 1.804112415015879e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999796208355e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916446706589e-08 | PASS |
| Projections 1-1 [step 0] | 1.467555009078602e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.467555009078602e-17 | PASS |
| Projections 1-1 [step 100] | 5.184501854146439e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.214894934127187e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -1.167712692779303e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -2.005079058456479e-16 | PASS |