Input 33-cg.03-cg_direction.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 | 4.780000000000000e-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 |