Input 02-curvilinear_coordinates.01-gygi.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_mpi_debug_autotools: [foss2023a-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 | -2.868112790000000e+00 | -2.868112790000000e+00 | 1.430000000000000e-07 | -4.440892098500626e-16 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.152169440000000e+00 | -1.152169440000000e+00 | 5.760000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.021328230000000e+00 | 2.021328230000000e+00 | 1.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -1.289904160000000e+00 | -1.289904160000000e+00 | 6.450000000000000e-08 | -2.220446049250313e-16 | PASS |
| Exchange energy | -8.730808600000000e-01 | -8.730808600000000e-01 | 4.370000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.114384100000000e-01 | -1.114384100000000e-01 | 5.570000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.818049830000000e+00 | 2.818049830000000e+00 | 1.410000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -6.722971770000000e+00 | -6.722971770000000e+00 | 3.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue | -5.760850000000000e-01 | -5.760850000000000e-01 | 2.880000000000000e-05 | 0.000000000000000e+00 | PASS |