Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_opt_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478494e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | 8.881784197001252e-16 | PASS |
| Energy [step 100] | -1.975208529592925e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 1.598721155460225e-14 | PASS |
| Multipoles [step 0] | -2.496123305182955e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -6.714970798758550e-15 | PASS |
| Multipoles [step 100] | -1.775880236283135e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 2.042810365310288e-14 | PASS |
| Populations [step 0] | 9.045118766753793e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 9.045118766753793e-35 | PASS |
| Populations [step 100] | -1.723863675538930e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | -9.714451465470120e-16 | 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] | 9.510582929954290e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | 9.510582929954290e-18 | PASS |
| Projections 1-1 [step 100] | 7.315214730048142e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | -1.054711873393899e-15 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 9.988950341176024e-17 | 8.373663656771763e-17 | 1.000000000000000e-04 | 1.615286684404261e-17 | PASS |