Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478503e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | -8.437694987151190e-15 | PASS |
| Energy [step 100] | -1.975208529592940e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 1.554312234475219e-15 | PASS |
| Multipoles [step 0] | -1.665334536937735e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -5.884182030513330e-15 | PASS |
| Multipoles [step 100] | -1.775880236283137e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 1.842970220877760e-14 | PASS |
| Populations [step 0] | 5.898160454685910e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 5.898160454685910e-34 | PASS |
| Populations [step 100] | -1.723863675538904e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | 1.637578961322106e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999807596134e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.924038661726968e-08 | PASS |
| Projections 1-1 [step 0] | 2.428612866367530e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.428612866367530e-17 | PASS |
| Projections 1-1 [step 100] | 7.315214730048983e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | 7.355227538141662e-15 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -9.558326352632207e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -1.039569271830938e-15 | PASS |