Input 24-hartree_fock_1D.01-gs.inp
Commits >
Commit fb3b67f6830f0e047754886f078a46875acffbf8 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -4.884828441900000e+02 | -4.884828441900000e+02 | 2.440000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -4.873826404100000e+02 | -4.873826404100000e+02 | 2.440000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.031368000000000e-01 | 2.031368000000000e-01 | 1.020000000000000e-06 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.350146590000000e+00 | 7.350146590000000e+00 | 3.680000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -4.602756027000000e+02 | -4.602756027000000e+02 | 2.300000000000000e-06 | 5.684341886080801e-14 | PASS |
| Direct gap | 7.855000000000000e+00 | 7.855000000000000e+00 | 3.930000000000000e-02 | 8.881784197001252e-16 | PASS |
| Indirect gap | 7.855000000000000e+00 | 7.855000000000000e+00 | 3.930000000000000e-02 | 8.881784197001252e-16 | PASS |