molecular_moments.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	molecular_moments
	Set of routines handling the localization for molecular properties.

Functions/Subroutines
subroutine, public	molecular_moments::calculate_molecular_moments (qs_env, qs_loc_env, mo_local, loc_print_key, molecule_set)
	Calculates electrical molecular moments using local operators r-r_ref r_ref: center of mass of the molecule Output is in atomic units.