Input 38-carbon_atom_cgal_box.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 | -1.467348972100000e+02 | -1.467349182000000e+02 | 7.340000000000000e-07 | 2.098999999589068e-05 | FAIL |
| Eigenvalue [1up] | -1.444088800000000e+01 | -1.444088700000000e+01 | 7.220000000000000e-06 | -9.999999992515995e-07 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4down] | -3.650064000000000e+00 | -3.650064000000000e+00 | 1.830000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [4down] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| inner points | 4.517700000000000e+04 | 4.517700000000000e+04 | 2.260000000000000e+01 | 0.000000000000000e+00 | PASS |
| total points | 6.960900000000000e+04 | 6.960900000000000e+04 | 3.480000000000000e+01 | 0.000000000000000e+00 | PASS |