Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478491e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | 3.552713678800501e-15 | PASS |
| Energy [step 100] | -1.975208529592941e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 4.440892098500626e-16 | PASS |
| Multipoles [step 0] | -2.164934898019055e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -6.383782391594650e-15 | PASS |
| Multipoles [step 100] | -1.775880236283131e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 2.375877272697835e-14 | PASS |
| Populations [step 0] | 1.203706215242022e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.203706215242022e-35 | PASS |
| Populations [step 100] | -1.723863675538930e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | -9.992007221626409e-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] | 3.469446951953614e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.469446951953614e-18 | PASS |
| Projections 1-1 [step 100] | 7.315214730048172e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | -7.494005416219807e-16 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 3.070460552478949e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 2.233094186801772e-16 | PASS |