Input 03-He-Hartree-Fock.01-gs.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.947939590000000e+00 | -2.947939590000000e+00 | 1.470000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -7.237351800000000e-01 | -7.237347200000001e-01 | 4.000000000000000e-05 | -4.599999999799209e-07 | PASS |
| Eigenvalue 1 | -7.502350000000000e-01 | -7.502350000000000e-01 | 3.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | 5.827590000000000e-01 | 5.827590000000000e-01 | 2.910000000000000e-05 | 0.000000000000000e+00 | PASS |