Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 701869cc1eb5c6c77a64efba9e1ed1058e4204f9 >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871791e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 1.012523398458143e-13 | PASS |
| Energy [step 100] | -1.989121104550113e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.708144902248023e-14 | PASS |
| Multipoles [step 0] | 5.329070518200751e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | 1.110223024625157e-15 | PASS |
| Multipoles [step 100] | -1.612839439177004e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.023625628704394e-13 | PASS |
| Populations [step 0] | 3.728600372333693e-31 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.728600372333693e-31 | PASS |
| Populations [step 100] | -1.748307636292382e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 1.082467449009528e-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] | -6.106226635438361e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | -6.106226635438361e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854146414e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.239874952181253e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -5.730844533642469e-07 | 8.373663656771763e-17 | 1.000000000000000e-04 | -5.730844534479836e-07 | PASS |