Input 33-cg.01-orthogonalize_all.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.483884800000000e+01 | -1.483884800000000e+01 | 7.420000000000000e-06 | -1.776356839400250e-15 | PASS |
| Eigenvalue 2 | -7.178295000000000e+00 | -7.178293000000000e+00 | 3.590000000000000e-05 | -2.000000000279556e-06 | PASS |
| Eigenvalue 3 | -7.178295000000000e+00 | -7.178293000000000e+00 | 3.590000000000000e-05 | -2.000000000279556e-06 | PASS |
| Eigenvalue 4 | -7.152717000000000e+00 | -7.152714000000000e+00 | 3.580000000000000e-05 | -3.000000000419334e-06 | 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 |