Input 11-full_delta.01-gs.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss_cuda_mpi_omp_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 | -2.757371920000000e+00 | -2.757371920000000e+00 | 1.380000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.071800090000000e+00 | -2.071800090000000e+00 | 1.040000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.126656470000000e+00 | 2.126656470000000e+00 | 1.060000000000000e-09 | -4.440892098500626e-16 | PASS |
| Exchange energy | -9.149046199999999e-01 | -9.149045000000000e-01 | 4.570000000000000e-06 | -1.199999999368373e-07 | PASS |
| Correlation energy | -1.140765500000000e-01 | -1.140765500000000e-01 | 5.700000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.987381510000000e+00 | 2.987381510000000e+00 | 1.490000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -6.879745000000000e+00 | -6.879745000000001e+00 | 3.440000000000000e-05 | 8.881784197001252e-16 | PASS |
| Hubbard energy | 3.731569000000000e-02 | 3.731569000000001e-02 | 1.870000000000000e-07 | -6.938893903907228e-18 | PASS |
| Occupation 1s dn | 1.935602270000000e+00 | 1.935602270000000e+00 | 9.680000000000001e-08 | 0.000000000000000e+00 | PASS |
| U | 1.197473000000000e+00 | 1.197473000000000e+00 | 5.990000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.035900000000000e+00 | -1.035900000000000e+00 | 5.180000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2] | 1.615080000000000e-01 | 1.615080000000000e-01 | 8.080000000000001e-06 | 0.000000000000000e+00 | PASS |