Input 04-lithium.01-ground_state.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178845900000000e+00 | -4.178845955000000e+00 | 8.500000000000000e-07 | 5.500000010982831e-08 | PASS |
| Eigenvalues | -1.739076840000000e+00 | -1.739077000000000e+00 | 8.700000000000000e-06 | 1.599999999157831e-07 | PASS |
| Hartree | 2.706538060000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -3.999999975690116e-08 | PASS |
| Int[n*v_xc] | -1.309725260000000e+00 | -1.309725510000000e+00 | 1.000000000000000e-06 | 2.500000000349445e-07 | PASS |
| Exchange | -1.002376910000000e+00 | -1.002377180000000e+00 | 1.000000000000000e-06 | 2.700000001354397e-07 | PASS |
| Correlation | -4.057934000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | -1.999999999641178e-08 | PASS |
| Kinetic | 5.869312100000000e-01 | 5.869315500000000e-01 | 1.120000000000000e-06 | -3.399999999320613e-07 | PASS |
| External | -6.429358910000000e+00 | -6.429358890000000e+00 | 1.610000000000000e-06 | -2.000000076662900e-08 | PASS |
| Dipole | 5.488360000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | 5.488360000000000e-07 | PASS |