Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871793e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.551115123125783e-14 | PASS |
| Energy [step 100] | -1.989121104550138e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | -4.440892098500626e-15 | PASS |
| Multipoles [step 0] | -1.223368937756706e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -5.442216431332301e-15 | PASS |
| Multipoles [step 100] | -1.612839439177037e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -9.481304630298837e-14 | PASS |
| Populations [step 0] | 2.304118114040414e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.304118114040414e-35 | PASS |
| Populations [step 100] | -1.748307636292362e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 3.053113317719180e-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] | 4.800123033881959e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | 4.800123033881959e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854146423e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.231548279496565e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -2.790736391977688e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -3.628102757654865e-16 | PASS |