Input 20-eigensolver.01-cg.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cmake: [foss2023a-mpi, foss-min-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 | -1.453825600000000e+01 | -1.453825300000000e+01 | 1.000000000000000e-04 | -3.000000001307512e-06 | PASS |
| Eigenvalue 2 | -8.140948000000000e+00 | -8.140946000000000e+00 | 4.070000000000000e-05 | -2.000000000279556e-06 | PASS |
| Eigenvalue 3 | -8.140948000000000e+00 | -8.140946000000000e+00 | 4.070000000000000e-05 | -2.000000000279556e-06 | PASS |
| Eigenvalue 4 | -8.106235000000000e+00 | -8.106232000000000e+00 | 4.050000000000000e-05 | -2.999999999531155e-06 | 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 |