Input 07-sic.02-scdm.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 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.092805724000000e+01 | -2.092809110000000e+01 | 4.390000000000000e-05 | 3.385999999849787e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.491526710000000e+00 | -5.491537399999999e+00 | 1.870000000000000e-05 | 1.068999999986886e-05 | PASS |
| Hartree energy | 1.818231835000000e+01 | 1.818233000000000e+01 | 9.090000000000000e-05 | -1.165000000113992e-05 | PASS |
| Int[n*v_xc] | -6.191517700000000e+00 | -6.191502320000000e+00 | 1.780000000000000e-05 | -1.538000000067541e-05 | PASS |
| Exchange energy | -3.445729880000000e+00 | -3.445722830000000e+00 | 9.010000000000000e-06 | -7.050000000230483e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.925349230000000e+00 | 7.925444940000000e+00 | 1.020000000000000e-04 | -9.571000000008212e-05 | PASS |
| External energy | -4.358999869000000e+01 | -4.359014637000000e+01 | 1.550000000000000e-04 | 1.476799999977629e-04 | PASS |
| Eigenvalue 1 | -1.070264000000000e+00 | -1.070268000000000e+00 | 5.500000000000000e-06 | 3.999999999892978e-06 | PASS |
| Eigenvalue 2 | -5.607150000000000e-01 | -5.607150000000000e-01 | 2.800000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -5.603160000000000e-01 | -5.603170000000000e-01 | 2.800000000000000e-05 | 9.999999999177334e-07 | PASS |
| Eigenvalue 4 | -5.544690000000000e-01 | -5.544700000000000e-01 | 2.770000000000000e-04 | 1.000000000028756e-06 | PASS |