Input 04-lithium.01-ground_state.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run intel_omp_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178845860000000e+00 | -4.178845955000000e+00 | 8.500000000000000e-07 | 9.499999986672947e-08 | PASS |
| Eigenvalues | -1.739077100000000e+00 | -1.739077000000000e+00 | 8.700000000000000e-06 | -1.000000000583867e-07 | PASS |
| Hartree | 2.706537760000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -3.400000001541059e-07 | PASS |
| Int[n*v_xc] | -1.309725170000000e+00 | -1.309725510000000e+00 | 1.000000000000000e-06 | 3.399999999320613e-07 | PASS |
| Exchange | -1.002376820000000e+00 | -1.002377180000000e+00 | 1.000000000000000e-06 | 3.600000000325565e-07 | PASS |
| Correlation | -4.057935000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | -2.999999999808711e-08 | PASS |
| Kinetic | 5.869309900000000e-01 | 5.869315500000000e-01 | 1.120000000000000e-06 | -5.599999999272853e-07 | PASS |
| External | -6.429358490000000e+00 | -6.429358890000000e+00 | 1.610000000000000e-06 | 3.999999993453685e-07 | PASS |
| Dipole | -1.466410000000000e-06 | 0.000000000000000e+00 | 5.000000000000000e-06 | -1.466410000000000e-06 | PASS |