Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
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] | 3.935727829705873e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -1.265654248072678e-13 | PASS |
| Energy [step 100] | 3.935727829645046e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | 4.618527782440651e-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] | 2.311000000000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.311000000000000e-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] | 6.242000000000000e-21 | 0.000000000000000e+00 | 1.000000000000000e-04 | 6.242000000000000e-21 | PASS |