Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478494e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | 1.332267629550188e-15 | PASS |
| Energy [step 100] | -1.975208529592941e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Multipoles [step 0] | -3.552713678800501e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.771561172376096e-15 | PASS |
| Multipoles [step 100] | -1.775880236283150e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 4.662936703425657e-15 | PASS |
| Populations [step 0] | 1.925929944387236e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.925929944387236e-34 | PASS |
| Populations [step 100] | -1.723863675538924e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | -4.163336342344337e-16 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999807596135e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.924038650624738e-08 | PASS |
| Projections 1-1 [step 0] | -1.387778780781446e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.387778780781446e-17 | PASS |
| Projections 1-1 [step 100] | 7.315214730048178e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | -6.938893903907228e-16 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 1.549108064047289e-15 | 8.373663656771763e-17 | 1.000000000000000e-04 | 1.465371427479571e-15 | PASS |