Input 20-eigensolver.03-plan.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 | 4.810000000000000e-02 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.453825100000000e+01 | -1.453825250000000e+01 | 1.650000000000000e-06 | 1.499999999765578e-06 | PASS |
| Eigenvalue 2 | -8.140945000000000e+00 | -8.140946000000000e+00 | 1.100000000000000e-06 | 9.999999992515995e-07 | PASS |
| Eigenvalue 3 | -8.140945000000000e+00 | -8.140945500000001e+00 | 1.650000000000000e-06 | 5.000000005139782e-07 | PASS |
| Eigenvalue 4 | -8.106230999999999e+00 | -8.106231999999999e+00 | 1.100000000000000e-06 | 9.999999992515995e-07 | PASS |
| Partial charge 1 | 4.157000000000000e+00 | 4.157000000000000e+00 | 2.080000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 2 | 9.610000000000000e-01 | 9.610000000000000e-01 | 4.810000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 3 | 9.610000000000000e-01 | 9.610000000000000e-01 | 4.810000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 4 | 9.610000000000000e-01 | 9.610000000000000e-01 | 4.810000000000000e-02 | 0.000000000000000e+00 | PASS |