Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_mpi_min_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871796e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.284661597215745e-14 | PASS |
| Energy [step 100] | -1.989121104550114e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 1.909583602355269e-14 | PASS |
| Multipoles [step 0] | -3.108624468950438e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.327471962526033e-15 | PASS |
| Multipoles [step 100] | -1.612839439177031e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -8.881784197001252e-14 | PASS |
| Populations [step 0] | 3.081487911019577e-33 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.081487911019577e-33 | PASS |
| Populations [step 100] | -1.748307636292373e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 1.970645868709653e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999796208360e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916402297668e-08 | PASS |
| Projections 1-1 [step 0] | -5.551115123125783e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | -5.551115123125783e-17 | PASS |
| Projections 1-1 [step 100] | 5.184501854146327e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.327305015370484e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 5.507747036226363e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 4.670380670549186e-16 | PASS |