Input 05-polarizability.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 | -1.140216011000000e+01 | -1.140216086000000e+01 | 8.250000000000000e-07 | 7.499999998827889e-07 | PASS |
| Free energy | -1.132495713000000e+01 | -1.132495793000000e+01 | 8.800000000000000e-07 | 8.000000004670937e-07 | PASS |
| Eigenvalue | -3.178125000000000e+00 | -3.178126000000000e+00 | 1.590000000000000e-05 | 9.999999996956888e-07 | PASS |
| Occupation | 2.032756000000000e+00 | 2.032756000000000e+00 | 1.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue | -1.837042000000000e+00 | -1.837042000000000e+00 | 9.190000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation | -3.273900000000000e-02 | -3.273900000000000e-02 | 1.640000000000000e-16 | 6.938893903907228e-18 | PASS |
| Fermi energy | -2.712717000000000e+00 | -2.712718000000000e+00 | 1.360000000000000e-05 | 1.000000000139778e-06 | PASS |