Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787641e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -3.588240815588506e-13 | PASS |
| Energy [step 50] | 3.935727829705698e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -3.019806626980426e-13 | PASS |
| Energy [step 100] | 3.935727829644960e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | -3.952393967665557e-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] | -1.789000000000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.789000000000000e-19 | PASS |
| Density matrix (Re) [step 100] | 8.223000000000000e-02 | 8.223000000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Density matrix (Im) [step 100] | 3.624000000000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.624000000000000e-20 | PASS |