Input 02-xc_2d.01-hartree.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
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 |
| Hartree energy | 1.111568690000000e+00 | 1.111614240000000e+00 | 1.000000000000000e-04 | -4.555000000006082e-05 | PASS |
| Hartree eigenvalues sum | 1.428600050000000e+00 | 1.428680050000000e+00 | 1.000000000000000e-04 | -8.000000000008001e-05 | PASS |
| Hartree kinetic energy | 3.163548000000000e-01 | 3.163327400000000e-01 | 1.000000000000000e-04 | 2.205999999999042e-05 | PASS |
| Hartree external energy | 4.781825300000000e-01 | 4.782156900000000e-01 | 1.000000000000000e-04 | -3.316000000003205e-05 | PASS |
| Hartree eigenvalue 1 up | 6.069800000000000e-01 | 6.069730000000000e-01 | 1.000000000000000e-04 | 6.999999999979245e-06 | PASS |
| Hartree eigenvalue 2 up | 8.216200000000000e-01 | 8.216020000000001e-01 | 1.000000000000000e-04 | 1.799999999996249e-05 | PASS |
| Hartree eigenvalue 1 dn | 1.156259000000000e+00 | 1.156249000000000e+00 | 1.000000000000000e-04 | 9.999999999843467e-06 | PASS |
| Hartree eigenvalue 2 dn | 1.221874000000000e+00 | 1.221872000000000e+00 | 1.000000000000000e-04 | 1.999999999835467e-06 | PASS |