Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run intel_omp_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478504e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | -9.325873406851315e-15 | PASS |
| Energy [step 100] | -1.975208529592946e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | -4.218847493575595e-15 | PASS |
| Multipoles [step 0] | -1.343685290594617e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -5.562532784170211e-15 | PASS |
| Multipoles [step 100] | -1.775880236283128e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 2.708944180085382e-14 | PASS |
| Populations [step 0] | 2.557343396216451e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.557343396216451e-35 | PASS |
| Populations [step 100] | -1.723863675538901e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | 1.942890293094024e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999807596133e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.924038672829198e-08 | PASS |
| Projections 1-1 [step 0] | -5.057018287703190e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -5.057018287703190e-18 | PASS |
| Projections 1-1 [step 100] | 7.315214730049098e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | 8.507083926190262e-15 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -6.981491049614195e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -7.818857415291371e-16 | PASS |