Input 04-lithium.01-ground_state.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_foss_valgrind_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178845460000000e+00 | -4.178845955000000e+00 | 8.500000000000000e-07 | 4.950000001002763e-07 | PASS |
| Eigenvalues | -1.739077010000000e+00 | -1.739077000000000e+00 | 8.700000000000000e-06 | -9.999999939225290e-09 | PASS |
| Hartree | 2.706537490000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -6.099999998454564e-07 | PASS |
| Int[n*v_xc] | -1.309725140000000e+00 | -1.309725510000000e+00 | 1.000000000000000e-06 | 3.699999999717818e-07 | PASS |
| Exchange | -1.002376720000000e+00 | -1.002377180000000e+00 | 1.000000000000000e-06 | 4.600000000909432e-07 | PASS |
| Correlation | -4.057939000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | -6.999999999784956e-08 | PASS |
| Kinetic | 5.869305900000000e-01 | 5.869315500000000e-01 | 1.120000000000000e-06 | -9.599999999387876e-07 | PASS |
| External | -6.429357860000000e+00 | -6.429358890000000e+00 | 1.610000000000000e-06 | 1.029999999957454e-06 | PASS |
| Dipole | 4.161220000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | 4.161220000000000e-07 | PASS |