Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871790e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 1.016964290556643e-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 | -9.547918011776346e-15 | PASS |
| Multipoles [step 100] | -1.612839439177021e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.192379528447418e-13 | PASS |
| Populations [step 0] | 1.232595164407831e-32 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.232595164407831e-32 | PASS |
| Populations [step 100] | -1.748307636292354e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 3.941291737419306e-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] | 5.184501854146398e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.256528297550631e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 2.495020249432267e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 1.657653883755091e-16 | PASS |