Input 20-eigensolver.03-plan.inp
Commits >
Commit 155f01ef7d18124a1050c3611747e8f8b44bbe31 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.810000000000000e-02 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.453825400000000e+01 | -1.453825250000000e+01 | 1.650000000000000e-06 | -1.499999999765578e-06 | PASS |
| Eigenvalue 2 | -8.140946000000000e+00 | -8.140946000000000e+00 | 1.100000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -8.140946000000000e+00 | -8.140945500000001e+00 | 1.650000000000000e-06 | -4.999999987376214e-07 | PASS |
| Eigenvalue 4 | -8.106233000000000e+00 | -8.106231999999999e+00 | 1.100000000000000e-06 | -1.000000001027956e-06 | 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 |