Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787738e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -2.620126338115369e-13 | PASS |
| Energy [step 50] | 3.935727829705769e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -2.304822999121825e-13 | PASS |
| Energy [step 100] | 3.935727829644957e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | -4.263256414560601e-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 |