Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit ff858744384f796bd1ad65ff45f26dd2d219c42c >
Run foss_valgrind_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871831e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 6.128431095930864e-14 | PASS |
| Energy [step 100] | -1.989121104550143e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 7.327471962526033e-15 | PASS |
| Multipoles [step 0] | -3.344985340466268e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.563832834041862e-15 | PASS |
| Multipoles [step 100] | -1.612839439176997e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -9.525713551283843e-14 | PASS |
| Populations [step 0] | 3.227219525255342e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.227219525255342e-34 | PASS |
| Populations [step 100] | -1.748307636292383e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 9.714451465470120e-16 | PASS |
| Ionch [step 0] | 9.999999999999997e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -3.330669073875470e-16 | PASS |
| Ionch [step 100] | 9.999999796208369e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916313479826e-08 | PASS |
| Projections 1-1 [step 0] | -1.796446360249964e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.796446360249964e-17 | PASS |
| Projections 1-1 [step 100] | 5.184501854147561e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.092875789865388e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -2.465823207504432e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -3.303189573181608e-16 | PASS |