Input 02-xc_2d.02-hf.inp
Commits >
Commit 045d20dc05e1b42e239243cb04e8ce4d1aad770d >
Run foss_cmake: [foss2023a-mpi, foss-full-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 | 3.718759800000000e-01 | 3.718757300000000e-01 | 1.000000000000000e-04 | 2.499999999794333e-07 | PASS |
Hartree-Fock exchange energy | -6.700424400000000e-01 | -6.700426400000000e-01 | 1.000000000000000e-04 | 2.000000000057511e-07 | PASS |
Hartree-Fock eigenvalues sum | 1.314019700000000e+00 | 1.314019340000000e+00 | 1.000000000000000e-04 | 3.600000000325565e-07 | PASS |
Hartree-Fock kinetic energy | 3.168834400000000e-01 | 3.168838500000000e-01 | 1.000000000000000e-04 | -4.100000000062387e-07 | PASS |
Hartree-Fock external energy | 4.529337000000000e-01 | 4.529334900000000e-01 | 1.000000000000000e-04 | 2.100000000004876e-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 |