Input 18-mgga.02-br89_oep.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.720000000000000e-09 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750585490000000e+00 | -6.750524599999999e+00 | 5.220000000000000e-05 | -6.089000000031319e-05 | FAIL |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998646810000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -3.944999999960785e-05 | FAIL |
| Hartree energy | 4.641761350000000e+00 | 4.641734400000000e+00 | 1.920000000000000e-05 | 2.695000000052516e-05 | FAIL |
| Int[n*v_xc] | -3.071784680000000e+00 | -3.071768800000000e+00 | 1.150000000000000e-05 | -1.587999999985712e-05 | FAIL |
| Exchange energy | -2.181962000000000e+00 | -2.181951600000000e+00 | 7.410000000000000e-06 | -1.039999999985497e-05 | FAIL |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084819439000000e+01 | 1.084811542000000e+01 | 5.550000000000000e-05 | 7.897000000056664e-05 | FAIL |
| External energy | -2.005853457000000e+01 | -2.005844038000000e+01 | 6.640000000000000e-05 | -9.418999999866173e-05 | FAIL |
| Eigenvalue [1] | -1.499323000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -1.899999999999125e-05 | FAIL |
| Exchange energy (orbitals) | -2.181962000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -1.099999999976120e-05 | FAIL |
| Exchange energy (virial) | -1.043636000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | 0.000000000000000e+00 | PASS |