Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871797e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.151434834260726e-14 | PASS |
| Energy [step 100] | -1.989121104550136e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | -2.442490654175344e-15 | PASS |
| Multipoles [step 0] | -7.961071772709824e-18 | 4.218847493575595e-15 | 1.000000000000000e-04 | -4.226808565348305e-15 | PASS |
| Multipoles [step 100] | -1.612839439177040e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -9.814371537686384e-14 | PASS |
| Populations [step 0] | 4.857437204634921e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 4.857437204634921e-35 | PASS |
| Populations [step 100] | -1.748307636292350e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 4.302114220422482e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999796208358e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916424502129e-08 | PASS |
| Projections 1-1 [step 0] | -6.969531694909581e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -6.969531694909581e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854147028e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.626476731075854e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 8.137924125287673e-17 | 8.373663656771763e-17 | 1.000000000000000e-04 | -2.357395314840899e-18 | PASS |