Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 6e9e1a4536d8fe2a292bd24d601ed608cb4be1e6 >
Run intel_omp_autotools: [intel2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871794e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 9.769962616701378e-14 | PASS |
| Energy [step 100] | -1.989121104550117e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.264055692397960e-14 | PASS |
| Multipoles [step 0] | -3.065638040251445e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.284485533827041e-15 | PASS |
| Multipoles [step 100] | -1.612839439177035e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.330047183500938e-13 | PASS |
| Populations [step 0] | 4.068401221747079e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 4.068401221747079e-34 | PASS |
| Populations [step 100] | -1.748307636292351e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 4.218847493575595e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 2.220446049250313e-16 | PASS |
| Ionch [step 100] | 9.999999796208362e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916380093208e-08 | PASS |
| Projections 1-1 [step 0] | 2.017027818783638e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.017027818783638e-17 | PASS |
| Projections 1-1 [step 100] | 5.184501854146962e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.692396223162973e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -4.495773357224085e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -5.333139722901262e-16 | PASS |