Input 04-ACBN0_isolated.02-H_packed.inp
Commits >
Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 7.020000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -4.738321000000000e-01 | -4.738320900000000e-01 | 2.370000000000000e-07 | -9.999999994736442e-09 | PASS |
| Eigenvalues sum | -5.557069600000000e-01 | -5.557069600000000e-01 | 2.780000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 3.090383600000000e-01 | 3.090383600000000e-01 | 1.550000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.646773100000000e-01 | -2.646773100000000e-01 | 1.320000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -2.226625000000000e-02 | -2.226625000000000e-02 | 1.110000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 4.781786000000000e-01 | 4.781786000000000e-01 | 2.390000000000000e-06 | 0.000000000000000e+00 | PASS |
| External energy | -9.778595300000000e-01 | -9.778595300000000e-01 | 4.890000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hubbard energy | 3.754020000000000e-03 | 3.754020000000000e-03 | 3.750000000000000e-17 | -4.336808689942018e-19 | PASS |
| Eigenvalue [1up] | -5.557070000000000e-01 | -5.557070000000000e-01 | 5.560000000000000e-15 | 0.000000000000000e+00 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2up] | 1.409100000000000e-01 | 1.409100000000000e-01 | 7.050000000000001e-05 | 0.000000000000000e+00 | PASS |
| Occupation 1s up | 9.876172500000000e-01 | 9.876172500000000e-01 | 4.940000000000000e-07 | 0.000000000000000e+00 | PASS |
| U | 6.139330000000000e-01 | 6.139330000000000e-01 | 3.070000000000000e-14 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1dn] | 1.540520000000000e-01 | 1.540520000000000e-01 | 7.700000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2dn] | 1.936370000000000e-01 | 1.936370000000000e-01 | 9.680000000000000e-06 | 0.000000000000000e+00 | PASS |