Input 04-lithium.01-ground_state.inp
Commits >
Commit 8ce473bc2e5cdca8ff24e2d00f27e291b995e815 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869160000000e+00 | -4.178869200000000e+00 | 2.090000000000000e-06 | 4.000000064507958e-08 | PASS |
| Eigenvalues | -1.739099520000000e+00 | -1.739099250000000e+00 | 7.480000000000000e-07 | -2.699999999133951e-07 | PASS |
| Hartree | 2.706537220000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -8.799999999808961e-07 | PASS |
| Int[n*v_xc] | -1.309727050000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | 6.999999979662164e-08 | PASS |
| Exchange | -1.002380250000000e+00 | -1.002380300000000e+00 | 5.010000000000001e-07 | 4.999999991817106e-08 | PASS |
| Correlation | -4.057922000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 1.000000000028756e-07 | PASS |
| Kinetic | 5.869462200000000e-01 | 5.869462100000000e-01 | 3.030000000000000e-07 | 9.999999939225290e-09 | PASS |
| External | -6.429393830000000e+00 | -6.429393980000000e+00 | 4.840000000000000e-07 | 1.499999999765578e-07 | PASS |
| Dipole | -5.643800000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | -5.643800000000000e-07 | PASS |