Input 20-eigensolver.03-plan.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_opt_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 | -1.453825200000000e+01 | -1.453825250000000e+01 | 1.650000000000000e-06 | 5.000000005139782e-07 | 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 | -8.106232000000000e+00 | -8.106231999999999e+00 | 1.100000000000000e-06 | -1.776356839400250e-15 | 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 |