Input 04-lithium.01-ground_state.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run intel-min-parallel: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869420000000e+00 | -4.178869520000000e+00 | 3.740000000000000e-07 | 1.000000002804313e-07 | PASS |
| Eigenvalues | -1.739099470000000e+00 | -1.739099660000000e+00 | 2.150000000000000e-07 | 1.899999999555035e-07 | PASS |
| Hartree | 2.706537530000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -5.700000000885552e-07 | PASS |
| Int[n*v_xc] | -1.309727150000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | -3.000000026176508e-08 | PASS |
| Exchange | -1.002380360000000e+00 | -1.002380280000000e+00 | 1.040000000000000e-07 | -7.999999995789153e-08 | PASS |
| Correlation | -4.057921000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 1.100000000045509e-07 | PASS |
| Kinetic | 5.869463700000001e-01 | 5.869460700000000e-01 | 3.190000000000000e-07 | 3.000000000641379e-07 | PASS |
| External | -6.429394190000000e+00 | -6.429393800000000e+00 | 4.560000000000000e-07 | -3.900000002943216e-07 | PASS |
| Dipole | -4.298330000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | -4.298330000000000e-07 | PASS |