Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787642e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -3.579359031391505e-13 | PASS |
| Energy [step 50] | 3.935727829705699e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -3.010924842783425e-13 | PASS |
| Energy [step 100] | 3.935727829644961e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | -3.907985046680551e-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] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Density matrix (Re) [step 100] | 8.223000000000000e-02 | 8.223000000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Density matrix (Im) [step 100] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |