Input 03-xc.pbe0_oep.inp
Commits >
Commit 38482cef62d365e560a63bc8ea1cbd919ea4f861 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| PBE0 OEP Eigenvalue up | -1.024691000000000e+00 | -1.024722000000000e+00 | 3.410000000000000e-05 | 3.100000000011427e-05 | PASS |
| PBE0 OEP Eigenvalue dn | -8.208290000000000e-01 | -8.208640000000000e-01 | 3.850000000000000e-05 | 3.500000000000725e-05 | PASS |
| PBE0 OEP Exchange | -6.322352000000001e-02 | -6.322018000000000e-02 | 3.670000000000000e-06 | -3.340000000004451e-06 | PASS |
| PBE0 OEP Correlation | -2.521343600000000e-01 | -2.521371850000000e-01 | 3.100000000000000e-06 | 2.824999999984090e-06 | PASS |
| PBE0 OEP Int[n*v_xc] | -4.500892400000000e-01 | -4.500860700000000e-01 | 3.510000000000000e-06 | -3.169999999996786e-06 | PASS |
| PBE0 OEP Total | -5.171472000000000e-01 | -5.171654900000000e-01 | 2.010000000000000e-05 | 1.828999999997638e-05 | PASS |