Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871801e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 4.840572387365683e-14 | PASS |
| Energy [step 100] | -1.989121104550135e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | -1.776356839400250e-15 | PASS |
| Multipoles [step 0] | -5.673370650994559e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -9.892218144570153e-15 | PASS |
| Multipoles [step 100] | -1.612839439177040e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -9.836575998178887e-14 | PASS |
| Populations [step 0] | 4.246945272782433e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 4.246945272782433e-35 | PASS |
| Populations [step 100] | -1.748307636292366e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 2.720046410331634e-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] | -6.516859115235217e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -6.516859115235217e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854146142e-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] | 1.226939535621286e-15 | 8.373663656771763e-17 | 1.000000000000000e-04 | 1.143202899053568e-15 | PASS |