Input 02-xc_2d.02-hf.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss-cmake-zen4: [foss2023a-serial, foss-full]
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 | 3.718757500000000e-01 | 3.718757300000000e-01 | 1.000000000000000e-04 | 1.999999998947288e-08 | PASS |
| Hartree-Fock exchange energy | -6.700426200000000e-01 | -6.700426400000000e-01 | 1.000000000000000e-04 | 1.999999998947288e-08 | PASS |
| Hartree-Fock eigenvalues sum | 1.314019460000000e+00 | 1.314019340000000e+00 | 1.000000000000000e-04 | 1.199999999368373e-07 | PASS |
| Hartree-Fock kinetic energy | 3.168835000000000e-01 | 3.168838500000000e-01 | 1.000000000000000e-04 | -3.500000000378201e-07 | PASS |
| Hartree-Fock external energy | 4.529337800000000e-01 | 4.529334900000000e-01 | 1.000000000000000e-04 | 2.900000000138903e-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 |