Input 24-hartree_fock_1D.02-noACE.inp
Commits >
Commit 045d20dc05e1b42e239243cb04e8ce4d1aad770d >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.930000000000000e-02 | 0.000000000000000e+00 | PASS |
| Total energy | -4.848649840300000e+02 | -4.893799087200000e+02 | 2.450000000000000e-09 | 4.514924689999987e+00 | FAIL |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -4.816611325800000e+02 | -4.873826404100000e+02 | 2.440000000000000e-07 | 5.721507830000007e+00 | FAIL |
| Hartree energy | 4.329634200000000e-01 | 2.031368000000000e-01 | 1.020000000000000e-06 | 2.298266200000000e-01 | FAIL |
| Kinetic energy | 8.380957680000000e+00 | 7.350146590000000e+00 | 3.680000000000000e-07 | 1.030811090000000e+00 | FAIL |
| External energy | -4.604739307000000e+02 | -4.602756027000000e+02 | 2.300000000000000e-06 | -1.983279999999468e-01 | FAIL |
| Direct gap | 6.625400000000000e+00 | 7.855000000000000e+00 | 3.930000000000000e-02 | -1.229600000000000e+00 | FAIL |
| Indirect gap | 6.625400000000000e+00 | 7.855000000000000e+00 | 3.930000000000000e-02 | -1.229600000000000e+00 | FAIL |