Input 02-curvilinear_coordinates.01-gygi.inp
Commits >
Commit c461bdde143a1ab201b7896fffa943f7e4c29d0f >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.893418650000000e+00 | -2.893418720000000e+00 | 1.450000000000000e-07 | 7.000000001866624e-08 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.160274170000000e+00 | -1.160274170000000e+00 | 5.800000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.041896230000000e+00 | 2.041896305000000e+00 | 9.350000000000000e-08 | -7.499999998827889e-08 | PASS |
| Int[n*v_xc] | -1.303755670000000e+00 | -1.303755710000000e+00 | 6.520000000000000e-08 | 3.999999997894577e-08 | PASS |
| Exchange energy | -8.830983500000000e-01 | -8.830983800000000e-01 | 4.420000000000000e-07 | 2.999999992869817e-08 | PASS |
| Correlation energy | -1.119055800000000e-01 | -1.119055800000000e-01 | 5.600000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.902412430000000e+00 | 2.902412440000000e+00 | 1.450000000000000e-07 | -9.999999939225290e-09 | PASS |
| External energy | -6.842724950000000e+00 | -6.842724950000000e+00 | 3.420000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue | -5.801370000000000e-01 | -5.801370000000000e-01 | 2.900000000000000e-05 | 0.000000000000000e+00 | PASS |