Input 01-xc_1d.02-wfs-hf.inp
Commits >
Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.370000000000000e-05 | 0.000000000000000e+00 | PASS |
| Hartree-Fock Eigenvalue 1 up | -1.071001000000000e+00 | -1.071001000000000e+00 | 1.070000000000000e-14 | 0.000000000000000e+00 | PASS |
| Hartree-Fock Eigenvalue 2 up | 3.012000000000000e-03 | 3.012000000000000e-03 | 3.010000000000000e-17 | -4.336808689942018e-19 | PASS |
| Hartree-Fock Eigenvalue 1 dn | -1.126189000000000e+00 | -1.126189000000000e+00 | 1.130000000000000e-14 | -2.220446049250313e-16 | PASS |
| Hartree-Fock Eigenvalue 2 dn | -3.155080000000000e-01 | -3.155080000000000e-01 | 1.580000000000000e-05 | 0.000000000000000e+00 | PASS |
| Hartree-Fock Total Energy | -5.273627600000000e+00 | -5.273627600000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Hartree-Fock Exchange Energy | -1.077178300000000e+00 | -1.077178300000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |