atomic_charges.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	atomic_charges
	simple routine to print charges for all atomic charge methods (currently mulliken, lowdin and ddapc)

Functions/Subroutines
subroutine, public	atomic_charges::print_atomic_charges (particle_set, qs_kind_set, scr, title, electronic_charges, atomic_charges)
	generates a unified output format for atomic charges
subroutine, public	atomic_charges::print_bond_orders (particle_set, scr, bond_orders)
	Print Mayer bond orders.