Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run intel_omp_autotools: [intel2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478506e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | -1.065814103640150e-14 | PASS |
| Energy [step 100] | -1.975208529592947e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | -5.329070518200751e-15 | PASS |
| Multipoles [step 0] | 1.333963468408426e-16 | 4.218847493575595e-15 | 1.000000000000000e-04 | -4.085451146734752e-15 | PASS |
| Multipoles [step 100] | -1.775880236283125e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 2.953193245502916e-14 | PASS |
| Populations [step 0] | 8.761385119410602e-36 | 0.000000000000000e+00 | 1.000000000000000e-04 | 8.761385119410602e-36 | PASS |
| Populations [step 100] | -1.723863675538910e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | 9.714451465470120e-16 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 2.220446049250313e-16 | PASS |
| Ionch [step 100] | 9.999999807596135e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.924038650624738e-08 | PASS |
| Projections 1-1 [step 0] | -2.959963702380589e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -2.959963702380589e-18 | PASS |
| Projections 1-1 [step 100] | 7.315214730049012e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | 7.646661082105766e-15 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -8.838107350720387e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -9.675473716397562e-16 | PASS |