hirshfeld_methods Module Reference

Calculate Hirshfeld charges and related functions. More...

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

Detailed Description

Calculate Hirshfeld charges and related functions.

History

11.2014 created [JGH]

Author

JGH

Function/Subroutine Documentation

write_hirshfeld_charges()

subroutine, public hirshfeld_methods::write_hirshfeld_charges	(	real(kind=dp), dimension(:, :), intent(inout)	charges,
		type(hirshfeld_type), pointer	hirshfeld_env,
		type(particle_type), dimension(:), pointer	particle_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		integer, intent(in)	unit_nr
	)

...

Parameters

charges	...
hirshfeld_env	...
particle_set	...
qs_kind_set	...
unit_nr	...

Definition at line 84 of file hirshfeld_methods.F.

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save_hirshfeld_charges()

subroutine, public hirshfeld_methods::save_hirshfeld_charges	(	real(kind=dp), dimension(:, :), intent(inout)	charges,
		type(particle_type), dimension(:), pointer	particle_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(qs_environment_type), pointer	qs_env
	)

saves the Hirshfeld charges to the results structure

Parameters

charges	the calculated Hirshfeld charges
particle_set	the particle set
qs_kind_set	the kind set
qs_env	the environment

Definition at line 135 of file hirshfeld_methods.F.

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create_shape_function()

subroutine, public hirshfeld_methods::create_shape_function	(	type(hirshfeld_type), pointer	hirshfeld_env,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		real(kind=dp), optional	radius,
		real(kind=dp), dimension(:), optional, pointer	radii_list
	)

creates kind specific shape functions for Hirshfeld charges

Parameters

hirshfeld_env	the env that holds information about Hirshfeld
qs_kind_set	the qs_kind_set
atomic_kind_set	the atomic_kind_set
radius	optional radius parameter to use for all atomic kinds
radii_list	optional list of radii to use for different atomic kinds

Definition at line 178 of file hirshfeld_methods.F.

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comp_hirshfeld_charges()

subroutine, public hirshfeld_methods::comp_hirshfeld_charges	(	type(qs_environment_type), pointer	qs_env,
		type(hirshfeld_type), pointer	hirshfeld_env,
		real(kind=dp), dimension(:, :), intent(inout)	charges
	)

...

Parameters

qs_env	...
hirshfeld_env	...
charges	...

Definition at line 269 of file hirshfeld_methods.F.

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comp_hirshfeld_i_charges()

subroutine, public hirshfeld_methods::comp_hirshfeld_i_charges	(	type(qs_environment_type), pointer	qs_env,
		type(hirshfeld_type), pointer	hirshfeld_env,
		real(kind=dp), dimension(:, :), intent(inout)	charges,
		integer, intent(in)	ounit
	)

...

Parameters

qs_env	...
hirshfeld_env	...
charges	...
ounit	...

Definition at line 353 of file hirshfeld_methods.F.

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