qs_cdft_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_cdft_utils
	Utility subroutines for CDFT calculations.

Functions/Subroutines
subroutine, public	qs_cdft_utils::becke_constraint_init (qs_env)
	Initializes the Becke constraint environment.
subroutine, public	qs_cdft_utils::read_becke_section (cdft_control, becke_section)
	reads the input parameters specific to Becke-based CDFT constraints
subroutine, public	qs_cdft_utils::read_cdft_control_section (qs_control, cdft_control_section)
	reads the input parameters needed for CDFT with OT
subroutine, public	qs_cdft_utils::hfun_scale (fout, fun1, fun2, divide, small)
	Calculate fout = fun1/fun2 or fout = fun1*fun2.
subroutine, public	qs_cdft_utils::hirshfeld_constraint_init (qs_env)
	Initializes Gaussian Hirshfeld constraints.
subroutine, public	qs_cdft_utils::cdft_constraint_print (qs_env, electronic_charge)
	Prints information about CDFT constraints.
subroutine, public	qs_cdft_utils::cdft_print_weight_function (qs_env)
	Prints CDFT weight functions to cube files.
subroutine, public	qs_cdft_utils::cdft_print_hirshfeld_density (qs_env)
	Prints Hirshfeld weight function and promolecule density.