Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit b5086f89e5ba3598cb2c5ef57ca1b3f99761e498 >
Run foss_cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871805e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 8.704148513061227e-14 | PASS |
| Energy [step 100] | -1.989121104550135e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 1.532107773982716e-14 | PASS |
| Multipoles [step 0] | -2.815900866079434e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.034748359655028e-15 | PASS |
| Multipoles [step 100] | -1.612839439177035e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.330047183500938e-13 | PASS |
| Populations [step 0] | 7.210412130841651e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 7.210412130841651e-34 | PASS |
| Populations [step 100] | -1.748307636292375e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 1.831867990631508e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 2.220446049250313e-16 | PASS |
| Ionch [step 100] | 9.999999796208362e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916380093208e-08 | PASS |
| Projections 1-1 [step 0] | 2.685221058095897e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.685221058095897e-17 | PASS |
| Projections 1-1 [step 100] | 5.184501854146058e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.595840209451694e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 1.615512619746664e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 7.781462540694881e-17 | PASS |