Input 13-full_potential_hydrogen.01-gs.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
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 | -4.430600000000000e-01 | -4.430600000000000e-01 | 2.220000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -2.430000000000000e-03 | -2.430000000000000e-03 | 1.210000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.429840000000000e-03 | -2.429840000000000e-03 | 1.210000000000000e-07 | 0.000000000000000e+00 | PASS |
| Current flow | 5.173464596890000e-02 | 5.173464596890000e-02 | 5.170000000000000e-16 | 0.000000000000000e+00 | PASS |
| 1s <Lx> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| 1s <Ly> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| 1s <Lz> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| 1s <L2> | 2.650000000000000e-03 | 2.650000000000000e-03 | 1.320000000000000e-04 | 0.000000000000000e+00 | PASS |
| 2pz <Lx> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| 2pz <Ly> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| 2pz <Lz> | -9.998080000000000e-01 | -9.998080000000000e-01 | 5.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| 2pz <L2> | 2.030389000000000e+00 | 2.030389000000000e+00 | 1.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Tot <Lx> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Tot <Ly> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Tot <Lz> | -9.998080000000000e-01 | -9.998080000000000e-01 | 5.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Tot <L2> | 2.030389000000000e+00 | 2.030389000000000e+00 | 1.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Magnetic Field at loop center | 1.068184608805780e-03 | 1.068184608805780e-03 | 1.070000000000000e-17 | -2.168404344971009e-19 | PASS |