Input 04-lithium.01-ground_state.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869800000000e+00 | -4.178869200000000e+00 | 2.090000000000000e-06 | -5.999999999062311e-07 | PASS |
| Eigenvalues | -1.739099690000000e+00 | -1.739099250000000e+00 | 7.480000000000000e-07 | -4.399999999904480e-07 | PASS |
| Hartree | 2.706537690000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -4.099999997286830e-07 | PASS |
| Int[n*v_xc] | -1.309727190000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | -7.000000024071085e-08 | PASS |
| Exchange | -1.002380400000000e+00 | -1.002380300000000e+00 | 5.010000000000001e-07 | -1.000000000583867e-07 | PASS |
| Correlation | -4.057921000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 1.100000000045509e-07 | PASS |
| Kinetic | 5.869464800000000e-01 | 5.869462100000000e-01 | 3.030000000000000e-07 | 2.700000000244174e-07 | PASS |
| External | -6.429394420000000e+00 | -6.429393980000000e+00 | 4.840000000000000e-07 | -4.399999999904480e-07 | PASS |
| Dipole | -3.256760000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | -3.256760000000000e-07 | PASS |