Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run foss-serial-debug: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871801e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 9.059419880941277e-14 | PASS |
| Energy [step 100] | -1.989121104550133e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 1.665334536937735e-14 | PASS |
| Multipoles [step 0] | -4.151359862563647e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -8.370207356139243e-15 | PASS |
| Multipoles [step 100] | -1.612839439177036e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.338928967697939e-13 | PASS |
| Populations [step 0] | 5.297744343502232e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 5.297744343502232e-34 | PASS |
| Populations [step 100] | -1.748307636292368e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 2.525757381022231e-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] | 2.301682937222725e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.301682937222725e-17 | PASS |
| Projections 1-1 [step 100] | 5.184501854146110e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.543798505172390e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -4.240516992364470e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -5.077883358041646e-16 | PASS |