localized_moments.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	localized_moments
	Routines for the calculation of moments from Wannier functions.

Functions/Subroutines
subroutine, public	localized_moments::calculate_localized_moments (qs_env, qs_loc_env, mo_local, max_moment, magnetic, vel_reprs, com_nl, loc_print_section)
	Calculates localized multipole moments per molecule in the Wannier MO basis.
subroutine, public	localized_moments::calculate_kg_moments (qs_env, unit_nr, max_moment, magnetic, vel_reprs, com_nl)
	Calculates multipole moments per molecule from the Kim-Gordon AO density matrix.