Input 04-lithium.01-ground_state.inp
Commits >
Commit 4b6d45842a438d46c51308ffa6e74b875e60d9e9 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869440000000e+00 | -4.178869200000000e+00 | 2.090000000000000e-06 | -2.399999994295854e-07 | PASS |
| Eigenvalues | -1.739099530000000e+00 | -1.739099250000000e+00 | 7.480000000000000e-07 | -2.800000000746650e-07 | PASS |
| Hartree | 2.706537480000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -6.199999997846817e-07 | PASS |
| Int[n*v_xc] | -1.309727130000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | -1.000000016126990e-08 | PASS |
| Exchange | -1.002380330000000e+00 | -1.002380300000000e+00 | 5.010000000000001e-07 | -3.000000003972048e-08 | PASS |
| Correlation | -4.057922000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 1.000000000028756e-07 | PASS |
| Kinetic | 5.869463200000000e-01 | 5.869462100000000e-01 | 3.030000000000000e-07 | 1.099999999976120e-07 | PASS |
| External | -6.429394100000000e+00 | -6.429393980000000e+00 | 4.840000000000000e-07 | -1.199999992707035e-07 | PASS |
| Dipole | -1.720570000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | -1.720570000000000e-07 | PASS |