Input 07-sic.02-scdm.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.092805905000000e+01 | -2.092809110000000e+01 | 4.390000000000000e-05 | 3.204999999795177e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.491523830000000e+00 | -5.491537399999999e+00 | 1.870000000000000e-05 | 1.356999999924113e-05 | PASS |
| Hartree energy | 1.818232416000000e+01 | 1.818233000000000e+01 | 9.090000000000000e-05 | -5.840000000034706e-06 | PASS |
| Int[n*v_xc] | -6.191519960000000e+00 | -6.191502320000000e+00 | 1.780000000000000e-05 | -1.764000000026300e-05 | PASS |
| Exchange energy | -3.445731020000000e+00 | -3.445722830000000e+00 | 9.010000000000000e-06 | -8.190000000407593e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.925354280000000e+00 | 7.925444940000000e+00 | 1.020000000000000e-04 | -9.066000000057528e-05 | PASS |
| External energy | -4.359000839000000e+01 | -4.359014637000000e+01 | 1.550000000000000e-04 | 1.379799999980946e-04 | PASS |
| Eigenvalue 1 | -1.070264000000000e+00 | -1.070268000000000e+00 | 5.500000000000000e-06 | 3.999999999892978e-06 | PASS |
| Eigenvalue 2 | -5.607140000000000e-01 | -5.607150000000000e-01 | 2.800000000000000e-05 | 9.999999999177334e-07 | PASS |
| Eigenvalue 3 | -5.603160000000000e-01 | -5.603170000000000e-01 | 2.800000000000000e-05 | 9.999999999177334e-07 | PASS |
| Eigenvalue 4 | -5.544680000000000e-01 | -5.544700000000000e-01 | 2.770000000000000e-04 | 2.000000000057511e-06 | PASS |