Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787646e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -3.534950110406498e-13 | PASS |
| Energy [step 50] | 3.935727829705783e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -2.171596236166806e-13 | PASS |
| Energy [step 100] | 3.935727829645005e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | 5.329070518200751e-15 | 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 |