Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871909e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | -5.995204332975845e-14 | PASS |
| Energy [step 100] | -1.989121104550154e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | -2.109423746787797e-14 | PASS |
| Multipoles [step 0] | -4.698136877060787e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -8.916984370636382e-15 | PASS |
| Multipoles [step 100] | -1.612839439176836e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | 1.061373211541650e-13 | PASS |
| Populations [step 0] | 3.766922127764441e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.766922127764441e-35 | PASS |
| Populations [step 100] | -1.748307636292447e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | -5.412337245047638e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999796208305e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916946306950e-08 | PASS |
| Projections 1-1 [step 0] | 6.137525664112893e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | 6.137525664112893e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854151166e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | 2.511879593214417e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -4.611512950708079e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -5.448879316385256e-16 | PASS |