Input 07-sic.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.079703629000000e+01 | -2.079684332000000e+01 | 2.940000000000000e-04 | -1.929700000005141e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.357634010000000e+00 | -5.357531500000000e+00 | 1.350000000000000e-04 | -1.025099999996115e-04 | PASS |
| Hartree energy | 1.803609762000000e+01 | 1.803583342000000e+01 | 3.340000000000000e-04 | 2.642000000001588e-04 | PASS |
| Int[n*v_xc] | -5.879639090000000e+00 | -5.879242529999999e+00 | 4.370000000000000e-04 | -3.965600000013225e-04 | PASS |
| Exchange energy | -3.282943750000000e+00 | -3.282713600000000e+00 | 2.540000000000000e-04 | -2.301499999997070e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.815701420000000e+00 | 7.815781420000000e+00 | 1.470000000000000e-04 | -7.999999999963592e-05 | PASS |
| External energy | -4.336589193000000e+01 | -4.336579996000000e+01 | 4.570000000000000e-04 | -9.196999999261379e-05 | PASS |
| Eigenvalue 1 | -1.051620000000000e+00 | -1.051616000000000e+00 | 1.430000000000000e-05 | -4.000000000115023e-06 | PASS |
| Eigenvalue 2 | -5.424070000000000e-01 | -5.424040000000000e-01 | 2.710000000000000e-05 | -2.999999999975245e-06 | PASS |
| Eigenvalue 3 | -5.424000000000000e-01 | -5.423710000000000e-01 | 3.300000000000000e-05 | -2.899999999994574e-05 | PASS |
| Eigenvalue 4 | -5.423890000000000e-01 | -5.423660000000000e-01 | 2.710000000000000e-05 | -2.299999999999525e-05 | PASS |