Input 02-curvilinear_coordinates.01-gygi.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cmake: [foss2023a-mpi, foss-min-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 | -2.893418640000000e+00 | -2.893418720000000e+00 | 1.450000000000000e-07 | 7.999999995789153e-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 | 2.041896220000000e+00 | 2.041896305000000e+00 | 9.350000000000000e-08 | -8.499999992750418e-08 | PASS |
| Int[n*v_xc] | -1.303755670000000e+00 | -1.303755710000000e+00 | 6.520000000000000e-08 | 3.999999997894577e-08 | PASS |
| Exchange energy | -8.830983400000000e-01 | -8.830983800000000e-01 | 4.420000000000000e-07 | 3.999999997894577e-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 |