Input 15-oep-CG.02-oep-dens.inp
Commits >
Commit 4b6d45842a438d46c51308ffa6e74b875e60d9e9 >
Run foss-cmake-zen4: [foss2023a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.430000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -4.910918323000000e+01 | -4.910918412000000e+01 | 1.350000000000000e-06 | 8.900000025846566e-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 |