Input 02-xc_2d.01-hartree.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss_mpi_debug_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 energy | 1.111569640000000e+00 | 1.111614240000000e+00 | 1.000000000000000e-04 | -4.460000000006126e-05 | PASS |
| Hartree eigenvalues sum | 1.428598340000000e+00 | 1.428680050000000e+00 | 1.000000000000000e-04 | -8.171000000012363e-05 | PASS |
| Hartree kinetic energy | 3.163489700000000e-01 | 3.163327400000000e-01 | 1.000000000000000e-04 | 1.623000000000596e-05 | PASS |
| Hartree external energy | 4.781919600000000e-01 | 4.782156900000000e-01 | 1.000000000000000e-04 | -2.372999999999958e-05 | PASS |
| Hartree eigenvalue 1 up | 6.069810000000000e-01 | 6.069730000000000e-01 | 1.000000000000000e-04 | 8.000000000008001e-06 | PASS |
| Hartree eigenvalue 2 up | 8.216180000000000e-01 | 8.216020000000001e-01 | 1.000000000000000e-04 | 1.599999999990498e-05 | PASS |
| Hartree eigenvalue 1 dn | 1.156259000000000e+00 | 1.156249000000000e+00 | 1.000000000000000e-04 | 9.999999999843467e-06 | PASS |
| Hartree eigenvalue 2 dn | 1.221873000000000e+00 | 1.221872000000000e+00 | 1.000000000000000e-04 | 9.999999999177334e-07 | PASS |