xc_libxc Module Reference

calculates a functional from libxc and its derivatives More...

Functions/Subroutines
logical function, public	libxc_check_existence_in_libxc (libxc_params)
	This function checks whether a functional name belongs to LibXC.
integer function, public	libxc_get_reference_length (libxc_params, lsd)
	This function returns the maximum length of the reference string for a given LibXC functional.
subroutine, public	libxc_add_sections (section)
	...
subroutine, public	libxc_spin_unpolarized_info (libxc_params, reference, shortform, needs, max_deriv, print_warn, func_name_override)
	info about the functional from libxc
subroutine, public	libxc_spin_polarized_info (libxc_params, reference, shortform, needs, max_deriv, print_warn, func_name_override)
	info about the functional from libxc
subroutine, public	libxc_version_info (version, compiled_version)
	info about the LibXC version
subroutine, public	libxc_library_reference (reference, doi)
	Returns the citation LibXC asks for the library itself.
subroutine, public	libxc_release_workers ()
	Reads the external parameters of a LibXC functional from its input section.
subroutine, public	libxc_spin_unpolarized_eval (rho_set, deriv_set, grad_deriv, libxc_params, func_name_override)
	evaluates the functional from libxc
subroutine, public	libxc_spin_polarized_eval (rho_set, deriv_set, grad_deriv, libxc_params, func_name_override)
	evaluates the functional from libxc

Detailed Description

calculates a functional from libxc and its derivatives

Note

LibXC: (Marques, Oliveira, Burnus, CPC 183, 2272 (2012)).

WARNING: In the subroutine libxc_spin_polarized_calc, it could be that the ordering for the 1st index of v2lapltau, v2rholapl, v2rhotau, v2sigmalapl and v2sigmatau is not correct. For the moment it does not matter since the calculation of the 2nd derivatives for meta-GGA functionals is not implemented in CP2K.

History

01.2013 created [F. Tran] 07.2014 updates to versions 2.1 [JGH] 08.2015 refactoring [A. Gloess (agloess)] 01.2018 refactoring [A. Gloess (agloess)] 10.2018/04.2019 added hyb_mgga [S. Simko, included by F. Stein]

Author

F. Tran

Function/Subroutine Documentation

libxc_check_existence_in_libxc()

logical function, public xc_libxc::libxc_check_existence_in_libxc

(

type(section_vals_type), intent(in), pointer

libxc_params

)

This function checks whether a functional name belongs to LibXC.

Parameters

libxc_params

(possible) LibXC input section

Returns

exists whether the functional exists in LibXC

Definition at line 237 of file xc_libxc.F.

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libxc_get_reference_length()

integer function, public xc_libxc::libxc_get_reference_length	(	type(section_vals_type), intent(in), pointer	libxc_params,
		logical, intent(in)	lsd )

This function returns the maximum length of the reference string for a given LibXC functional.

Parameters

libxc_params	LibXC input section
lsd	spin polarized calculation

Returns

maximum length of the string

Definition at line 258 of file xc_libxc.F.

libxc_add_sections()

subroutine, public xc_libxc::libxc_add_sections

(

type(section_type), intent(in), pointer

section

)

...

Parameters

section

...

Definition at line 302 of file xc_libxc.F.

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libxc_spin_unpolarized_info()

subroutine, public xc_libxc::libxc_spin_unpolarized_info	(	type(section_vals_type), pointer	libxc_params,
		character(len=*), intent(out), optional	reference,
		character(len=*), intent(out), optional	shortform,
		type(xc_rho_cflags_type), intent(inout), optional	needs,
		integer, intent(out), optional	max_deriv,
		logical, intent(in), optional	print_warn,
		character(len=*), intent(in), optional	func_name_override )

info about the functional from libxc

Parameters

libxc_params	input parameter (functional name, scaling and parameters)
reference	string with the reference of the actual functional
shortform	string with the shortform of the functional name
needs	the components needed by this functional are set to true (does not set the unneeded components to false)
max_deriv	maximum implemented derivative of the xc functional
print_warn	whether to print warning about development status of a functional
func_name_override	optional LibXC functional name overriding the section name

Author

F. Tran

Definition at line 407 of file xc_libxc.F.

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libxc_spin_polarized_info()

subroutine, public xc_libxc::libxc_spin_polarized_info	(	type(section_vals_type), pointer	libxc_params,
		character(len=*), intent(out), optional	reference,
		character(len=*), intent(out), optional	shortform,
		type(xc_rho_cflags_type), intent(inout), optional	needs,
		integer, intent(out), optional	max_deriv,
		logical, intent(in), optional	print_warn,
		character(len=*), intent(in), optional	func_name_override )

info about the functional from libxc

Parameters

libxc_params	input parameter (functional name, scaling and parameters)
reference	string with the reference of the actual functional
shortform	string with the shortform of the functional name
needs	the components needed by this functional are set to true (does not set the unneeded components to false)
max_deriv	maximum implemented derivative of the xc functional
print_warn	whether to print warning about development status of a functional
func_name_override	optional LibXC functional name overriding the section name

Author

F. Tran

Definition at line 521 of file xc_libxc.F.

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libxc_version_info()

subroutine, public xc_libxc::libxc_version_info	(	character(len=*), intent(out)	version,
		character(len=*), intent(out), optional	compiled_version )

info about the LibXC version

Parameters

version	version string reported by the library at run time
compiled_version	version of the LibXC headers CP2K was compiled against

Author

A. Gloess (agloess)

Definition at line 631 of file xc_libxc.F.

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libxc_library_reference()

subroutine, public xc_libxc::libxc_library_reference	(	character(len=*), intent(out)	reference,
		character(len=*), intent(out)	doi )

Returns the citation LibXC asks for the library itself.

Parameters

reference	bibliographic reference
doi	digital object identifier of that reference

Author

S. Lehtola

Definition at line 651 of file xc_libxc.F.

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libxc_release_workers()

subroutine, public xc_libxc::libxc_release_workers

Reads the external parameters of a LibXC functional from its input section.

Parameters

libxc_params	LibXC input section
param_names	names of the external parameters, as reported by LibXC
params	values read from the input

Author

S. Lehtola

Destroys all cached LibXC functional objects.

Author

S. Lehtola

Note

Call once at the end of a run. The workers are deliberately kept alive across SCF steps and across calculations, so nothing else releases them.

Definition at line 1140 of file xc_libxc.F.

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libxc_spin_unpolarized_eval()

subroutine, public xc_libxc::libxc_spin_unpolarized_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	grad_deriv,
		type(section_vals_type), pointer	libxc_params,
		character(len=*), intent(in), optional	func_name_override )

evaluates the functional from libxc

Parameters

rho_set	the density where you want to evaluate the functional
deriv_set	place where to store the functional derivatives (they are added to the derivatives)
grad_deriv	degree of the derivative that should be evaluated; all derivatives up to the given degree are evaluated, in a single LibXC call per block of grid points
libxc_params	input parameter (functional name, scaling and parameters)
func_name_override	optional LibXC functional name overriding the section name

Author

F. Tran

Definition at line 1174 of file xc_libxc.F.

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libxc_spin_polarized_eval()

subroutine, public xc_libxc::libxc_spin_polarized_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	grad_deriv,
		type(section_vals_type), pointer	libxc_params,
		character(len=*), intent(in), optional	func_name_override )

evaluates the functional from libxc

Parameters

rho_set	the density where you want to evaluate the functional
deriv_set	place where to store the functional derivatives (they are added to the derivatives)
grad_deriv	degree of the derivative that should be evaluated; all derivatives up to the given degree are evaluated, in a single LibXC call per block of grid points
libxc_params	input parameter (functional name, scaling and parameters)
func_name_override	optional LibXC functional name overriding the section name

Author

F. Tran

Definition at line 1736 of file xc_libxc.F.

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