Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478496e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | -1.332267629550188e-15 | PASS |
| Energy [step 100] | -1.975208529592929e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 1.199040866595169e-14 | PASS |
| Multipoles [step 0] | -2.046101379849445e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -6.264948873425040e-15 | PASS |
| Multipoles [step 100] | -1.775880236283140e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 1.465494392505207e-14 | PASS |
| Populations [step 0] | 9.765704112358897e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 9.765704112358897e-35 | PASS |
| Populations [step 100] | -1.723863675538860e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | 5.967448757360216e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999807596109e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.924038905976033e-08 | PASS |
| Projections 1-1 [step 0] | 9.882157715984347e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | 9.882157715984347e-18 | PASS |
| Projections 1-1 [step 100] | 7.315214730049574e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | 1.326716514427062e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 4.966848897329434e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 4.129482531652257e-16 | PASS |