One body matrix elements for Hartree-Fock
Description
The routine for computing the one body matrix elements now supports HARTREE_FOCK and KOHN_SHAM_DFT theory levels.
The routines for computing the one body and two body matrix elements were moved from states_elec_calc_inc
to energy_calc_inc
to avoid circular dependencies between states_elec_calc
and hamiltonian_elec
.
Checklist
-
I have checked that my code follows the Octopus coding standards -
I have added tests for all the new features added in this request.
Edited by Nicolas Tancogne-Dejean