Input 02-qd_2e_2d.02-td.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787643e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -3.570477247194503e-13 | PASS |
| Energy [step 50] | 3.935727829705783e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -2.167155344068306e-13 | PASS |
| Energy [step 100] | 3.935727829645008e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | 7.993605777301127e-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] | -3.591000000000000e-19 | 0.000000000000000e+00 | 1.000000000000000e-04 | -3.591000000000000e-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] | -1.578000000000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.578000000000000e-20 | PASS |