hirshfeld_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	hirshfeld_methods
	Calculate Hirshfeld charges and related functions.

Functions/Subroutines
subroutine, public	hirshfeld_methods::write_hirshfeld_charges (charges, hirshfeld_env, particle_set, qs_kind_set, unit_nr)
	...
subroutine, public	hirshfeld_methods::save_hirshfeld_charges (charges, particle_set, qs_kind_set, qs_env)
	saves the Hirshfeld charges to the results structure
subroutine, public	hirshfeld_methods::create_shape_function (hirshfeld_env, qs_kind_set, atomic_kind_set, radius, radii_list)
	creates kind specific shape functions for Hirshfeld charges
subroutine, public	hirshfeld_methods::comp_hirshfeld_charges (qs_env, hirshfeld_env, charges)
	...
subroutine, public	hirshfeld_methods::comp_hirshfeld_i_charges (qs_env, hirshfeld_env, charges, ounit)
	...