Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871794e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.462297281155770e-14 | PASS |
| Energy [step 100] | -1.989121104550115e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 1.798561299892754e-14 | PASS |
| Multipoles [step 0] | 6.217248937900877e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | 1.998401444325282e-15 | PASS |
| Multipoles [step 100] | -1.612839439177031e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -8.881784197001252e-14 | PASS |
| Populations [step 0] | 6.039716305598402e-31 | 0.000000000000000e+00 | 1.000000000000000e-04 | 6.039716305598402e-31 | PASS |
| Populations [step 100] | -1.748307636292392e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 1.387778780781446e-16 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999796208361e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916391195438e-08 | PASS |
| Projections 1-1 [step 0] | -7.771561172376096e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | -7.771561172376096e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854146298e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.356448369766895e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 4.822531263215524e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 3.985164897538347e-16 | PASS |