Input 18-mgga.02-br89_oep.inp
Commits >
Commit 370adda2f0c97e5430265c4ac8d8eb630d5276fb >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.650000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750477200000000e+00 | -6.750524599999999e+00 | 5.220000000000000e-05 | 4.739999999969768e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998573670000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | 3.369000000041922e-05 | PASS |
| Hartree energy | 4.641716940000000e+00 | 4.641734400000000e+00 | 1.920000000000000e-05 | -1.745999999958059e-05 | PASS |
| Int[n*v_xc] | -3.071758320000000e+00 | -3.071768800000000e+00 | 1.150000000000000e-05 | 1.048000000025695e-05 | PASS |
| Exchange energy | -2.181944900000000e+00 | -2.181951600000000e+00 | 7.410000000000000e-06 | 6.700000000137152e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084806496000000e+01 | 1.084811542000000e+01 | 5.550000000000000e-05 | -5.045999999886419e-05 | PASS |
| External energy | -2.005838004000000e+01 | -2.005844038000000e+01 | 6.640000000000000e-05 | 6.034000000099127e-05 | PASS |
| Eigenvalue [1] | -1.499287000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | 1.699999999993373e-05 | PASS |
| Exchange energy (orbitals) | -2.181945000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | 6.000000000394579e-06 | PASS |
| Exchange energy (virial) | -1.043637000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -9.999999999177334e-07 | PASS |