Input 03-xc.01-gs.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
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 |
| Hartree-Fock energy Total | -7.075775000000000e-01 | -7.075695600000000e-01 | 8.729999999999999e-06 | -7.939999999928560e-06 | PASS |
| Hartree-Fock eigenvalue up | -1.128660000000000e+00 | -1.128664000000000e+00 | 4.400000000000000e-06 | 4.000000000115023e-06 | PASS |
| Hartree-Fock eigenvalue dn | -6.834480000000001e-01 | -6.834740000000000e-01 | 2.860000000000000e-05 | 2.599999999997049e-05 | PASS |
| Hartree-Fock Correlation | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Hartree-Fock Correlation | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |