Input 18-mgga.05-ncbr_oep.inp
Commits >
Commit 91746b7e50d5ea0025b393f8233f16beebc5d069 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 7.490000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -6.747310460000000e+00 | -6.747167780000000e+00 | 1.780000000000000e-04 | -1.426799999997286e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.994556730000000e+00 | -2.994426040000000e+00 | 1.510000000000000e-04 | -1.306900000002109e-04 | PASS |
| Hartree energy | 4.615016210000000e+00 | 4.615002520000000e+00 | 3.570000000000000e-05 | 1.369000000028819e-05 | PASS |
| Int[n*v_xc] | -3.029261790000000e+00 | -3.029254180000000e+00 | 2.110000000000000e-05 | -7.609999999935724e-06 | PASS |
| Exchange energy | -2.166999310000000e+00 | -2.166994110000000e+00 | 1.350000000000000e-05 | -5.199999999927485e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.076387236000000e+01 | 1.076382919000000e+01 | 9.920000000000000e-05 | 4.316999999964821e-05 | PASS |
| External energy | -1.995918951000000e+01 | -1.995913510000000e+01 | 1.200000000000000e-04 | -5.441000000061536e-05 | PASS |
| Eigenvalue [1] | -1.497278000000000e+00 | -1.497214000000000e+00 | 7.540000000000000e-05 | -6.400000000006401e-05 | PASS |