Input 15-oep-CG.01-kli.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -4.910737136000000e+01 | -4.910737136000000e+01 | 2.460000000000000e-07 | 0.000000000000000e+00 | PASS |
| eigenvalue 1 up | -5.801675000000000e+00 | -5.801674999999999e+00 | 2.900000000000000e-05 | -8.881784197001252e-16 | PASS |
| eigenvalue 1 dn | -5.801675000000000e+00 | -5.801674999999999e+00 | 2.900000000000000e-05 | -8.881784197001252e-16 | PASS |
| eigenvalue 5 up | -4.857660000000000e-01 | -4.857660000000000e-01 | 2.430000000000000e-05 | 0.000000000000000e+00 | PASS |
| eigenvalue 5 dn | -4.857660000000000e-01 | -4.857660000000000e-01 | 2.430000000000000e-05 | 0.000000000000000e+00 | PASS |