Input 02-qd_2e_2d.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787679e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -3.210764987215953e-13 | PASS |
| Energy [step 50] | 3.935727829705800e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -1.998401444325282e-13 | PASS |
| Energy [step 100] | 3.935727829645042e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | 4.218847493575595e-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 |