Input 33-cg.03-cg_direction.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.780000000000000e-02 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.483884600000000e+01 | -1.483884600000000e+01 | 7.420000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -7.178294000000000e+00 | -7.178293999999999e+00 | 3.590000000000000e-05 | -8.881784197001252e-16 | PASS |
| Eigenvalue 3 | -7.178294000000000e+00 | -7.178293999999999e+00 | 3.590000000000000e-05 | -8.881784197001252e-16 | PASS |
| Eigenvalue 4 | -7.152715000000000e+00 | -7.152715000000000e+00 | 3.580000000000000e-05 | 0.000000000000000e+00 | PASS |
| Partial charge 1 | 4.123000000000000e+00 | 4.123000000000000e+00 | 2.060000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 2 | 9.690000000000000e-01 | 9.550000000000000e-01 | 4.780000000000000e-02 | 1.400000000000001e-02 | PASS |
| Partial charge 3 | 9.690000000000000e-01 | 9.550000000000000e-01 | 4.780000000000000e-02 | 1.400000000000001e-02 | PASS |
| Partial charge 4 | 9.690000000000000e-01 | 9.550000000000000e-01 | 4.780000000000000e-02 | 1.400000000000001e-02 | PASS |