Input 01-carbon_atom.01-psf_l0.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 | -1.467410535600000e+02 | -1.467410507200000e+02 | 7.340000000000000e-08 | -2.840000036030688e-06 | FAIL |
| Eigenvalue [1up] | -1.446074100000000e+01 | -1.446074200000000e+01 | 7.230000000000000e-06 | 9.999999974752427e-07 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4down] | -3.681657000000000e+00 | -3.681657000000000e+00 | 1.840000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [4down] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| inner points | 7.640500000000000e+04 | 7.640500000000000e+04 | 3.820000000000000e+01 | 0.000000000000000e+00 | PASS |
| total points | 1.103810000000000e+05 | 1.103810000000000e+05 | 5.520000000000000e+00 | 0.000000000000000e+00 | PASS |