Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_min_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871798e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.062616992290714e-14 | PASS |
| Energy [step 100] | -1.989121104550134e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | -4.440892098500626e-16 | PASS |
| Multipoles [step 0] | -7.767482504574573e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -1.198632999815017e-14 | PASS |
| Multipoles [step 100] | -1.612839439177048e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -1.054711873393899e-13 | PASS |
| Populations [step 0] | 6.793468608956146e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 6.793468608956146e-35 | PASS |
| Populations [step 100] | -1.748307636292349e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 4.385380947269368e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999796208360e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916402297668e-08 | PASS |
| Projections 1-1 [step 0] | -8.242250062304677e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -8.242250062304677e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854146379e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.275263311091180e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 7.732691997205808e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 6.895325631528632e-16 | PASS |