Input 15-oep-CG.02-oep-dens.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_opt_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.430000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -4.910918535000000e+01 | -4.910918412000000e+01 | 1.350000000000000e-06 | -1.229999995189246e-06 | PASS |
| eigenvalue 1 up | -5.823338000000000e+00 | -5.823296000000000e+00 | 4.670000000000000e-05 | -4.199999999965343e-05 | PASS |
| eigenvalue 1 dn | -5.823338000000000e+00 | -5.823296000000000e+00 | 4.670000000000000e-05 | -4.199999999965343e-05 | PASS |
| eigenvalue 5 up | -4.875380000000000e-01 | -4.875500000000000e-01 | 2.440000000000000e-04 | 1.199999999995649e-05 | PASS |
| eigenvalue 5 dn | -4.875380000000000e-01 | -4.875500000000000e-01 | 2.440000000000000e-04 | 1.199999999995649e-05 | PASS |