Input 02-xc_2d.02-hf.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_mpi_opt_autotools: [foss2023a-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 | 3.718757300000000e-01 | 3.718757300000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Hartree-Fock exchange energy | -6.700426400000000e-01 | -6.700426400000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Hartree-Fock eigenvalues sum | 1.314019450000000e+00 | 1.314019340000000e+00 | 1.000000000000000e-04 | 1.099999999976120e-07 | PASS |
| Hartree-Fock kinetic energy | 3.168835100000000e-01 | 3.168838500000000e-01 | 1.000000000000000e-04 | -3.400000000430836e-07 | PASS |
| Hartree-Fock external energy | 4.529337700000000e-01 | 4.529334900000000e-01 | 1.000000000000000e-04 | 2.800000000191538e-07 | PASS |
| Hartree-Fock eigenvalue 1 up | 5.375140000000000e-01 | 5.375150000000000e-01 | 1.000000000000000e-04 | -9.999999999177334e-07 | PASS |
| Hartree-Fock eigenvalue 2 up | 7.765050000000000e-01 | 7.765050000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Hartree-Fock eigenvalue 1 dn | 1.169397000000000e+00 | 1.169397000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Hartree-Fock eigenvalue 2 dn | 1.224726000000000e+00 | 1.224726000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |