Input 24-hartree_fock_1D.04-noACE_polarized.inp
Commits >
Commit 045d20dc05e1b42e239243cb04e8ce4d1aad770d >
Run foss-serial-debug: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.300000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -4.848649823100000e+02 | -4.884828441900000e+02 | 2.440000000000000e-07 | 3.617861879999964e+00 | FAIL |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -4.816611303100000e+02 | -4.873826404100000e+02 | 2.440000000000000e-07 | 5.721510100000046e+00 | FAIL |
| Hartree energy | 4.329631100000000e-01 | 2.031368000000000e-01 | 1.020000000000000e-06 | 2.298263100000000e-01 | FAIL |
| Kinetic energy | 8.380956930000000e+00 | 7.350146590000000e+00 | 3.680000000000000e-07 | 1.030810340000000e+00 | FAIL |
| External energy | -4.604739295500000e+02 | -4.602756027000000e+02 | 2.300000000000000e-06 | -1.983268499999440e-01 | FAIL |