Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 38482cef62d365e560a63bc8ea1cbd919ea4f861 >
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 | -2.309263891220326e-13 | PASS |
| Energy [step 50] | 3.935727829705796e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -2.038369473211787e-13 | PASS |
| Energy [step 100] | 3.935727829644968e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | -3.197442310920451e-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] | 2.184000000000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.184000000000000e-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] | -8.352999999999999e-20 | 0.000000000000000e+00 | 1.000000000000000e-04 | -8.352999999999999e-20 | PASS |