Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871788e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 1.039168751049147e-13 | PASS |
| Energy [step 100] | -1.989121104550115e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.530509218307998e-14 | PASS |
| Multipoles [step 0] | 6.217248937900877e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | 1.998401444325282e-15 | PASS |
| Multipoles [step 100] | -1.612839439177047e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.449951270160454e-13 | PASS |
| Populations [step 0] | 1.509929076399595e-31 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.509929076399595e-31 | PASS |
| Populations [step 100] | -1.748307636292367e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 2.609024107869118e-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] | -3.885780586188048e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | -3.885780586188048e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854146323e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.331468351712829e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -3.062871137271550e-18 | 8.373663656771763e-17 | 1.000000000000000e-04 | -8.679950770498918e-17 | PASS |