Input 07-sic.02-scdm.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_foss_cuda_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 | -2.092806273000000e+01 | -2.092809308000000e+01 | 3.340000000000000e-05 | 3.034999999940169e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.491529050000000e+00 | -5.491539439999999e+00 | 1.140000000000000e-05 | 1.038999999991574e-05 | PASS |
| Hartree energy | 1.818232231000000e+01 | 1.818233363000000e+01 | 1.250000000000000e-05 | -1.131999999870459e-05 | PASS |
| Int[n*v_xc] | -6.191519230000000e+00 | -6.191503500000000e+00 | 1.730000000000000e-05 | -1.573000000032465e-05 | PASS |
| Exchange energy | -3.445730600000000e+00 | -3.445723510000000e+00 | 7.800000000000000e-06 | -7.089999999987384e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.925352490000000e+00 | 7.925444940000000e+00 | 1.020000000000000e-04 | -9.245000000035475e-05 | PASS |
| External energy | -4.359000515000000e+01 | -4.359014637000000e+01 | 1.550000000000000e-04 | 1.412199999961672e-04 | PASS |
| Eigenvalue 1 | -1.070264000000000e+00 | -1.070268000000000e+00 | 4.400000000000000e-06 | 3.999999999892978e-06 | PASS |
| Eigenvalue 2 | -5.607150000000000e-01 | -5.607150000000000e-01 | 2.800000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -5.603170000000000e-01 | -5.603170000000000e-01 | 2.800000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -5.544690000000000e-01 | -5.544700000000000e-01 | 2.770000000000000e-04 | 1.000000000028756e-06 | PASS |