Input 14-quadrupole-pot.01-hydrogen-gs.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 | 4.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -4.906136200000000e-01 | -4.906136200000000e-01 | 2.450000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -4.906140000000000e-01 | -4.906140000000000e-01 | 2.450000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -3.936400000000000e-02 | -3.936400000000000e-02 | 1.970000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -3.936400000000000e-02 | -3.936400000000000e-02 | 1.970000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | 5.740000000000000e-04 | 5.740000000000000e-04 | 2.870000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | 3.974500000000000e-02 | 3.974500000000000e-02 | 1.990000000000000e-05 | 0.000000000000000e+00 | PASS |