Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_valgrind_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871821e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 2.842170943040401e-14 | PASS |
| Energy [step 100] | -1.989121104550136e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | -3.330669073875470e-15 | PASS |
| Multipoles [step 0] | -6.657100343018331e-16 | 4.218847493575595e-15 | 1.000000000000000e-04 | -4.884557527877428e-15 | PASS |
| Multipoles [step 100] | -1.612839439177012e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -6.972200594645983e-14 | PASS |
| Populations [step 0] | 4.129903245832173e-36 | 0.000000000000000e+00 | 1.000000000000000e-04 | 4.129903245832173e-36 | PASS |
| Populations [step 100] | -1.748307636292349e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 4.413136522884997e-15 | PASS |
| Ionch [step 0] | 9.999999999999991e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -8.881784197001252e-16 | PASS |
| Ionch [step 100] | 9.999999796208362e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916380093208e-08 | PASS |
| Projections 1-1 [step 0] | -2.032216338343970e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -2.032216338343970e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854148095e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -5.592748486549226e-15 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -5.830428679453032e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -6.667795045130208e-16 | PASS |