Input 04-lithium.01-ground_state.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178845430000000e+00 | -4.178845955000000e+00 | 8.500000000000000e-07 | 5.249999999179522e-07 | PASS |
| Eigenvalues | -1.739076960000000e+00 | -1.739077000000000e+00 | 8.700000000000000e-06 | 3.999999997894577e-08 | 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 | -1.002376760000000e+00 | -1.002377180000000e+00 | 1.000000000000000e-06 | 4.200000001119975e-07 | PASS |
| Correlation | -4.057936000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | -3.999999999976245e-08 | PASS |
| Kinetic | 5.869307700000000e-01 | 5.869315500000000e-01 | 1.120000000000000e-06 | -7.799999999225093e-07 | PASS |
| External | -6.429358040000000e+00 | -6.429358890000000e+00 | 1.610000000000000e-06 | 8.499999992750418e-07 | PASS |
| Dipole | -2.435740000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | -2.435740000000000e-07 | PASS |