Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 370adda2f0c97e5430265c4ac8d8eb630d5276fb >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787645e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -3.552713678800501e-13 | PASS |
| Energy [step 50] | 3.935727829705701e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -2.993161274389422e-13 | PASS |
| Energy [step 100] | 3.935727829644946e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | -5.373479439185758e-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] | 4.152000000000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-04 | 4.152000000000000e-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] | -9.567000000000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-04 | -9.567000000000000e-20 | PASS |