qs_cdft_utils Module Reference

Utility subroutines for CDFT calculations. More...

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

Detailed Description

Utility subroutines for CDFT calculations.

History

separated from et_coupling [03.2017]

Author

Nico Holmberg [03.2017]

Function/Subroutine Documentation

becke_constraint_init()

subroutine, public qs_cdft_utils::becke_constraint_init

(

type(qs_environment_type), pointer

qs_env

)

Initializes the Becke constraint environment.

Parameters

qs_env

the qs_env where to build the constraint

History

Created 01.2007 [fschiff] Extended functionality 12/15-12/16 [Nico Holmberg]

Definition at line 96 of file qs_cdft_utils.F.

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read_becke_section()

subroutine, public qs_cdft_utils::read_becke_section	(	type(cdft_control_type), intent(inout)	cdft_control,
		type(section_vals_type), pointer	becke_section
	)

reads the input parameters specific to Becke-based CDFT constraints

Parameters

cdft_control	the cdft_control which holds the Becke control type
becke_section	the input section containing Becke constraint information

History

Created 01.2007 [fschiff] Merged Becke into CDFT 09.2018 [Nico Holmberg]

Author

Nico Holmberg [09.2018]

Definition at line 453 of file qs_cdft_utils.F.

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read_cdft_control_section()

subroutine, public qs_cdft_utils::read_cdft_control_section	(	type(qs_control_type), intent(inout)	qs_control,
		type(section_vals_type), pointer	cdft_control_section
	)

reads the input parameters needed for CDFT with OT

Parameters

qs_control	the qs_control which holds the CDFT control type
cdft_control_section	the input section for CDFT

Author

Nico Holmberg [12.2015]

Definition at line 717 of file qs_cdft_utils.F.

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hfun_scale()

subroutine, public qs_cdft_utils::hfun_scale	(	real(kind=dp), dimension(:, :, :), intent(out)	fout,
		real(kind=dp), dimension(:, :, :), intent(in)	fun1,
		real(kind=dp), dimension(:, :, :), intent(in)	fun2,
		logical, intent(in)	divide,
		real(kind=dp), intent(in)	small
	)

Calculate fout = fun1/fun2 or fout = fun1*fun2.

Parameters

fout	the output 3D potential
fun1	the first input 3D potential
fun2	the second input 3D potential
divide	logical that decides whether to divide or multiply the input potentials
small	customisable parameter to determine lower bound of division

Definition at line 855 of file qs_cdft_utils.F.

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hirshfeld_constraint_init()

subroutine, public qs_cdft_utils::hirshfeld_constraint_init

(

type(qs_environment_type), pointer

qs_env

)

Initializes Gaussian Hirshfeld constraints.

Parameters

qs_env

the qs_env where to build the constraint

Author

Nico Holmberg (09.2018)

Definition at line 973 of file qs_cdft_utils.F.

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cdft_constraint_print()

subroutine, public qs_cdft_utils::cdft_constraint_print	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:, :), allocatable	electronic_charge
	)

Prints information about CDFT constraints.

Parameters

qs_env	the qs_env where to build the constraint
electronic_charge	the CDFT charges

History

Created 9.2018 [Nico Holmberg]

Definition at line 1102 of file qs_cdft_utils.F.

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cdft_print_weight_function()

subroutine, public qs_cdft_utils::cdft_print_weight_function

(

type(qs_environment_type), pointer

qs_env

)

Prints CDFT weight functions to cube files.

Parameters

qs_env

...

Definition at line 1262 of file qs_cdft_utils.F.

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cdft_print_hirshfeld_density()

subroutine, public qs_cdft_utils::cdft_print_hirshfeld_density

(

type(qs_environment_type), pointer

qs_env

)

Prints Hirshfeld weight function and promolecule density.

Parameters

qs_env

...

Definition at line 1312 of file qs_cdft_utils.F.

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