Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
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] | -1.989121104550112e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.796962744218035e-14 | PASS |
| Multipoles [step 0] | -1.776356839400250e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -5.995204332975845e-15 | PASS |
| Multipoles [step 100] | -1.612839439177023e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.210143096841421e-13 | PASS |
| Populations [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Populations [step 100] | -1.748307636292357e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 3.552713678800501e-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] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Projections 1-1 [step 100] | 5.184501854146409e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.245426067304379e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 4.057355579983879e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 3.219989214306703e-16 | PASS |