Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 57f8ca8d342504024fed98c8f4356f69f5870627 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871792e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 9.992007221626409e-14 | PASS |
| Energy [step 100] | -1.989121104550112e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.774758283725532e-14 | PASS |
| Multipoles [step 0] | 7.105427357601002e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | 2.886579864025407e-15 | PASS |
| Multipoles [step 100] | -1.612839439177027e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.254552017826427e-13 | PASS |
| Populations [step 0] | 3.081487911019577e-33 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.081487911019577e-33 | PASS |
| Populations [step 100] | -1.748307636292376e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 1.665334536937735e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 2.220446049250313e-16 | PASS |
| Ionch [step 100] | 9.999999796208359e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916413399898e-08 | PASS |
| Projections 1-1 [step 0] | -5.551115123125783e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | -5.551115123125783e-17 | PASS |
| Projections 1-1 [step 100] | 5.184501854146500e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.153832667772804e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 5.004677228193088e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 4.167310862515912e-16 | PASS |