Input 02-qd_2e_2d.02-td.inp
Commits >
Commit dbbd967b788cdda4a2df74a46ac2e5066a09d99b >
Run foss-cmake-zen4: [foss2023a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787648e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -3.517186542012496e-13 | PASS |
| Energy [step 50] | 3.935727829705703e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -2.970956813896919e-13 | PASS |
| Energy [step 100] | 3.935727829644945e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | -5.462297281155770e-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] | 2.240000000000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.240000000000000e-20 | PASS |
| Density matrix (Re) [step 100] | 8.223000000000000e-02 | 8.223000000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Density matrix (Im) [step 100] | 3.562000000000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.562000000000000e-20 | PASS |