Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss-cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787661e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -3.383959779057477e-13 | PASS |
| Energy [step 50] | 3.935727829705808e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -1.914024494453770e-13 | PASS |
| Energy [step 100] | 3.935727829645024e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | 2.398081733190338e-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 |