Input 20-eigensolver.05-rmmdiis.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_mpi_debug_autotools: [foss2023a-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 | -1.453825300000000e+01 | -1.453825300000000e+01 | 7.270000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -8.140947000000001e+00 | -8.140947000000001e+00 | 4.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -8.140947000000001e+00 | -8.140947000000001e+00 | 4.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -8.106233000000000e+00 | -8.106233000000000e+00 | 4.050000000000000e-05 | 0.000000000000000e+00 | 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 |