Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478495e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | -4.440892098500626e-16 | PASS |
| Energy [step 100] | -1.975208529592936e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 5.551115123125783e-15 | PASS |
| Multipoles [step 0] | -4.440892098500626e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -8.659739592076221e-15 | PASS |
| Multipoles [step 100] | -1.775880236283121e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 3.397282455352979e-14 | PASS |
| Populations [step 0] | 1.232595164407831e-32 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.232595164407831e-32 | PASS |
| Populations [step 100] | -1.723863675538926e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | -5.828670879282072e-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] | -1.110223024625157e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Projections 1-1 [step 100] | 7.315214730048275e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | 2.775557561562891e-16 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -9.766493169749424e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -1.060385953542660e-15 | PASS |