Input 07-sic.02-scdm.inp
Commits >
Commit 8ce473bc2e5cdca8ff24e2d00f27e291b995e815 >
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 | -2.092984325000000e+01 | -2.092987250000000e+01 | 4.040000000000000e-05 | 2.924999999720512e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.492211380000000e+00 | -5.492221640000000e+00 | 1.530000000000000e-05 | 1.026000000070582e-05 | PASS |
| Hartree energy | 1.818363151000000e+01 | 1.818364180000000e+01 | 1.640000000000000e-05 | -1.028999999874713e-05 | PASS |
| Int[n*v_xc] | -6.192116590000000e+00 | -6.192099470000000e+00 | 1.880000000000000e-05 | -1.712000000075875e-05 | PASS |
| Exchange energy | -3.446116950000000e+00 | -3.446109045000000e+00 | 8.700000000000000e-06 | -7.904999999919227e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.918632910000000e+00 | 7.918725559999999e+00 | 1.060000000000000e-04 | -9.264999999913925e-05 | PASS |
| External energy | -4.358598984000000e+01 | -4.358613096000001e+01 | 1.630000000000000e-04 | 1.411200000021040e-04 | PASS |
| Eigenvalue 1 | -1.069512000000000e+00 | -1.069520000000000e+00 | 5.350000000000000e-05 | 8.000000000008001e-06 | PASS |
| Eigenvalue 2 | -5.610860000000000e-01 | -5.610860000000000e-01 | 2.810000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -5.606870000000000e-01 | -5.606880000000000e-01 | 2.800000000000000e-05 | 9.999999999177334e-07 | PASS |
| Eigenvalue 4 | -5.548210000000000e-01 | -5.548210000000000e-01 | 2.770000000000000e-05 | 0.000000000000000e+00 | PASS |