Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787768e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -2.313704783318826e-13 | PASS |
| Energy [step 50] | 3.935727829705872e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -1.278976924368180e-13 | PASS |
| Energy [step 100] | 3.935727829645045e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | 4.485301019485632e-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] | -1.201000000000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.201000000000000e-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] | 3.504000000000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.504000000000000e-20 | PASS |