Input 02-qd_2e_2d.02-td.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | 3.915739296787770e+00 | 3.915739296788000e+00 | 1.000000000000000e-04 | -2.295941214924824e-13 | PASS |
| Energy [step 50] | 3.935727829705857e+00 | 3.935727829706000e+00 | 1.000000000000000e-04 | -1.429967255717202e-13 | PASS |
| Energy [step 100] | 3.935727829645030e+00 | 3.935727829645000e+00 | 1.000000000000000e-04 | 3.019806626980426e-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] | -6.953000000000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-04 | -6.953000000000000e-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] | -2.838000000000000e-20 | 0.000000000000000e+00 | 1.000000000000000e-04 | -2.838000000000000e-20 | PASS |