Input 02-xc_2d.01-hartree.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
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 | 1.111569610000000e+00 | 1.111614240000000e+00 | 1.000000000000000e-04 | -4.462999999987893e-05 | PASS |
| Hartree eigenvalues sum | 1.428596790000000e+00 | 1.428680050000000e+00 | 1.000000000000000e-04 | -8.326000000002942e-05 | PASS |
| Hartree kinetic energy | 3.163488200000000e-01 | 3.163327400000000e-01 | 1.000000000000000e-04 | 1.607999999997389e-05 | PASS |
| Hartree external energy | 4.781936100000000e-01 | 4.782156900000000e-01 | 1.000000000000000e-04 | -2.208000000003540e-05 | PASS |
| Hartree eigenvalue 1 up | 6.069740000000000e-01 | 6.069730000000000e-01 | 1.000000000000000e-04 | 1.000000000028756e-06 | PASS |
| Hartree eigenvalue 2 up | 8.216230000000000e-01 | 8.216020000000001e-01 | 1.000000000000000e-04 | 2.099999999993774e-05 | PASS |
| Hartree eigenvalue 1 dn | 1.156255000000000e+00 | 1.156249000000000e+00 | 1.000000000000000e-04 | 5.999999999950489e-06 | PASS |
| Hartree eigenvalue 2 dn | 1.221871000000000e+00 | 1.221872000000000e+00 | 1.000000000000000e-04 | -1.000000000139778e-06 | PASS |