Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 38482cef62d365e560a63bc8ea1cbd919ea4f861 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871792e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 1.003641614261142e-13 | PASS |
| Energy [step 100] | -1.989121104550118e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.197442310920451e-14 | PASS |
| Multipoles [step 0] | -4.440892098500626e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -8.659739592076221e-15 | PASS |
| Multipoles [step 100] | -1.612839439177053e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.512123759539463e-13 | PASS |
| Populations [step 0] | 7.703719777548943e-32 | 0.000000000000000e+00 | 1.000000000000000e-04 | 7.703719777548943e-32 | PASS |
| Populations [step 100] | -1.748307636292341e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 5.218048215738236e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999796208360e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916402297668e-08 | PASS |
| Projections 1-1 [step 0] | 2.775557561562891e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.775557561562891e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854147172e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.482147737874584e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 2.055918369575638e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 1.218552003898461e-16 | PASS |