Input 02-qd_2e_2d.02-td.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787684e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -3.161915174132446e-13 | PASS |
| Energy [step 50] | 3.935727829705767e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -2.327027459614328e-13 | PASS |
| Energy [step 100] | 3.935727829645039e+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 |