Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_debug_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478497e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | -1.776356839400250e-15 | PASS |
| Energy [step 100] | -1.975208529592927e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 1.465494392505207e-14 | PASS |
| Multipoles [step 0] | 4.392458945831661e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | 1.736114522560663e-16 | PASS |
| Multipoles [step 100] | -1.775880236283129e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 2.597921877622866e-14 | PASS |
| Populations [step 0] | 4.978780558373092e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 4.978780558373092e-34 | PASS |
| Populations [step 100] | -1.723863675538939e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | -1.942890293094024e-15 | 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] | 2.231318121284612e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.231318121284612e-17 | PASS |
| Projections 1-1 [step 100] | 7.315214730048045e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | -2.026157019940911e-15 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 1.156978539781214e-15 | 8.373663656771763e-17 | 1.000000000000000e-04 | 1.073241903213496e-15 | PASS |