Input 39-adsic.01-unpolarized.inp
Commits >
Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.857631930000000e+00 | -2.857631930000000e+00 | 1.430000000000000e-13 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.856009200000000e+00 | -1.856009200000000e+00 | 9.280000000000001e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.017626570000000e+00 | 2.017626570000000e+00 | 1.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -2.082080970000000e+00 | -2.082080970000000e+00 | 2.080000000000000e-14 | 4.440892098500626e-16 | PASS |
| Exchange energy | -1.008813290000000e+00 | -1.008813290000000e+00 | 5.040000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -5.726385000000000e-02 | -5.726385000000001e-02 | 2.860000000000000e-15 | 6.938893903907228e-18 | PASS |
| Kinetic energy | 2.663518960000000e+00 | 2.663518600000000e+00 | 1.330000000000000e-06 | 3.600000004766457e-07 | PASS |
| External energy | -6.472700230000000e+00 | -6.472699800000000e+00 | 3.240000000000000e-06 | -4.300000000512227e-07 | PASS |
| Eigenvalue [1] | -9.280050000000000e-01 | -9.280040000000001e-01 | 4.640000000000000e-05 | -9.999999999177334e-07 | PASS |
| Eigenvalue [2] | -9.575500000000001e-02 | -5.177800000000000e-01 | 4.640000000000000e-01 | 4.220250000000000e-01 | PASS |