Input 43-gga_spinors.01-H.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -4.962022000000000e-01 | -4.962021700000000e-01 | 7.340000000000000e-08 | -2.999999998420932e-08 | PASS |
| Eigenvalue 1 | -2.736000000000000e-01 | -2.736000000000000e-01 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | 1.326230000000000e-01 | 1.325980000000000e-01 | 3.000000000000000e-05 | 2.499999999999725e-05 | PASS |
| <Sx> 1 | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |
| <Sy> 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |
| <Sz> 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |
| <Sx> 1 | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |
| <Sy> 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |
| <Sz> 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |