Final iteration after RHF convergence
Emieeel opened this issue · comments
After the convergence of Hartree-Fock, a nice way to quickly calculate the energy is given by:
Where hf.py, after convergence the density matrix is calculated one more time using the final orbitals, while the Fock matrix still depends on the previous orbitals. However, that makes the above equation inconsistent, as either the previous density should be used or a final Fock matrix should be calculated. This will give a discrepancy in the energy when calculated as above, and I suspect it could give wrong results for post-HF calculations using both the density and the Fock matrix.
