Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787769e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -2.304822999121825e-13 | PASS |
| Energy [step 50] | 3.935727829705871e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -1.292299600663682e-13 | PASS |
| Energy [step 100] | 3.935727829645044e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | 4.396483177515620e-14 | PASS |
| Density matrix (Re) [step 50] | 8.235000000000001e-02 | 8.235000000000001e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Density matrix (Im) [step 50] | -1.163000000000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.163000000000000e-19 | PASS |
| Density matrix (Re) [step 100] | 8.223000000000000e-02 | 8.223000000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Density matrix (Im) [step 100] | 2.166000000000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.166000000000000e-21 | PASS |