hirshfeld_types Module Reference

The types needed for the calculation of Hirshfeld charges and related functions. More...

Functions/Subroutines
subroutine, public	create_hirshfeld_type (hirshfeld_env)
	... More...
subroutine, public	release_hirshfeld_type (hirshfeld_env)
	... More...
subroutine, public	get_hirshfeld_info (hirshfeld_env, shape_function_type, iterative, ref_charge, fnorm, radius_type, use_bohr)
	Get information from a Hirshfeld env. More...
subroutine, public	set_hirshfeld_info (hirshfeld_env, shape_function_type, iterative, ref_charge, fnorm, radius_type, use_bohr)
	Set values of a Hirshfeld env. More...

Detailed Description

The types needed for the calculation of Hirshfeld charges and related functions.

History

11.2014 created [JGH]

Author

JGH

Function/Subroutine Documentation

create_hirshfeld_type()

subroutine, public hirshfeld_types::create_hirshfeld_type

(

type(hirshfeld_type), pointer

hirshfeld_env

)

...

Parameters

hirshfeld_env

...

Definition at line 65 of file hirshfeld_types.F.

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release_hirshfeld_type()

subroutine, public hirshfeld_types::release_hirshfeld_type

(

type(hirshfeld_type), pointer

hirshfeld_env

)

...

Parameters

hirshfeld_env

...

Definition at line 88 of file hirshfeld_types.F.

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get_hirshfeld_info()

subroutine, public hirshfeld_types::get_hirshfeld_info	(	type(hirshfeld_type), pointer	hirshfeld_env,
		integer, intent(out), optional	shape_function_type,
		logical, intent(out), optional	iterative,
		integer, intent(out), optional	ref_charge,
		type(pw_r3d_rs_type), optional, pointer	fnorm,
		integer, intent(out), optional	radius_type,
		logical, intent(out), optional	use_bohr
	)

Get information from a Hirshfeld env.

Parameters

hirshfeld_env	the env that holds the information
shape_function_type	the type of shape function used
iterative	logical which determines if iterative Hirshfeld charges should be computed
ref_charge	the reference charge type (core charge or mulliken)
fnorm	normalization of the shape function
radius_type	the type of radius used for building the shape functions
use_bohr	logical which determines if angstrom or bohr units are used to build the shape functions

Definition at line 135 of file hirshfeld_types.F.

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set_hirshfeld_info()

subroutine, public hirshfeld_types::set_hirshfeld_info	(	type(hirshfeld_type), pointer	hirshfeld_env,
		integer, intent(in), optional	shape_function_type,
		logical, intent(in), optional	iterative,
		integer, intent(in), optional	ref_charge,
		type(pw_r3d_rs_type), optional, pointer	fnorm,
		integer, intent(in), optional	radius_type,
		logical, intent(in), optional	use_bohr
	)

Set values of a Hirshfeld env.

Parameters

hirshfeld_env	the env that holds the information
shape_function_type	the type of shape function used
iterative	logical which determines if iterative Hirshfeld charges should be computed
ref_charge	the reference charge type (core charge or mulliken)
fnorm	normalization of the shape function
radius_type	the type of radius used for building the shape functions
use_bohr	logical which determines if angstrom or bohr units are used to build the shape functions

Definition at line 179 of file hirshfeld_types.F.

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