Input 35-slater_x.02-gs_spinors.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Sz [4] | -5.000000000000000e-01 | -5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Total energy | -1.497223418000000e+01 | -1.497223418000000e+01 | 7.490000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.515669730000000e+00 | -2.515669820000000e+00 | 1.260000000000000e-07 | 8.999999989711682e-08 | PASS |
| Eigenvalue [1] | -1.053304000000000e+00 | -1.053305000000000e+00 | 5.270000000000000e-06 | 9.999999999177334e-07 | PASS |
| Sx [1] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Sy [1] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Sz [1] | -5.000000000000000e-01 | -5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4] | -6.145480000000000e-01 | -6.145490000000000e-01 | 3.070000000000000e-05 | 1.000000000028756e-06 | PASS |
| Sx [4] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Sy [4] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [6] | -4.583050000000000e-01 | -4.583040000000000e-01 | 2.290000000000000e-05 | -1.000000000028756e-06 | PASS |
| Sx [6] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Sy [6] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Sz [4] | -5.000000000000000e-01 | -5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Sz [6] | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |