Input 15-oep-CG.02-oep-dens.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.430000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -4.910918322000000e+01 | -4.910918412000000e+01 | 1.350000000000000e-06 | 9.000000034120603e-07 | PASS |
| eigenvalue 1 up | -5.823253000000000e+00 | -5.823296000000000e+00 | 4.670000000000000e-05 | 4.299999999979320e-05 | PASS |
| eigenvalue 1 dn | -5.823253000000000e+00 | -5.823296000000000e+00 | 4.670000000000000e-05 | 4.299999999979320e-05 | PASS |
| eigenvalue 5 up | -4.875600000000000e-01 | -4.875500000000000e-01 | 2.440000000000000e-04 | -1.000000000001000e-05 | PASS |
| eigenvalue 5 dn | -4.875600000000000e-01 | -4.875500000000000e-01 | 2.440000000000000e-04 | -1.000000000001000e-05 | PASS |