Input 04-lithium.01-ground_state.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869430000000e+00 | -4.178869520000000e+00 | 3.740000000000000e-07 | 9.000000034120603e-08 | PASS |
| Eigenvalues | -1.739099470000000e+00 | -1.739099660000000e+00 | 2.150000000000000e-07 | 1.899999999555035e-07 | PASS |
| Hartree | 2.706537550000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -5.499999997660154e-07 | PASS |
| Int[n*v_xc] | -1.309727160000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | -4.000000020099037e-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 | 5.869463600000000e-01 | 5.869460700000000e-01 | 3.190000000000000e-07 | 2.900000000138903e-07 | PASS |
| External | -6.429394190000000e+00 | -6.429393800000000e+00 | 4.560000000000000e-07 | -3.900000002943216e-07 | PASS |
| Dipole | -4.606580000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | -4.606580000000000e-07 | PASS |