Input 06-gdlib.01-gs.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 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | 4.922703300000000e-01 | 4.922703300000000e-01 | 4.920000000000000e-16 | 0.000000000000000e+00 | PASS |
| Eigenvalue | 4.922700000000000e-01 | 4.922700000000000e-01 | 4.920000000000000e-16 | 0.000000000000000e+00 | PASS |
| Dipole x | 9.670460000000000e-01 | 9.670460000000000e-01 | 9.669999999999999e-16 | 0.000000000000000e+00 | PASS |
| Dipole y | -1.025550000000000e+00 | -1.025550000000000e+00 | 1.030000000000000e-15 | 0.000000000000000e+00 | PASS |