xc_gauxc_functional Module Reference

Functions/Subroutines
logical function, public	xc_section_uses_gauxc (xc_section)
	...
logical function, public	gauxc_gapw_has_paw_pseudopotentials (qs_kind_set)
	Return whether GauXC GAPW mode sees pseudopotential one-center GAPW kinds.
subroutine, public	skala_info (functional, lsd, reference, shortform, needs, max_deriv)
	Return information about the Skala functional.
subroutine, public	apply_gauxc (qs_env, xc_section, calculate_forces)
	...

Function/Subroutine Documentation

xc_section_uses_gauxc()

logical function, public xc_gauxc_functional::xc_section_uses_gauxc

(

type(section_vals_type), intent(in), pointer

xc_section

)

...

Parameters

xc_section

...

Returns

...

Definition at line 327 of file xc_gauxc_functional.F.

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gauxc_gapw_has_paw_pseudopotentials()

logical function, public xc_gauxc_functional::gauxc_gapw_has_paw_pseudopotentials

(

type(qs_kind_type), dimension(:), pointer

qs_kind_set

)

Return whether GauXC GAPW mode sees pseudopotential one-center GAPW kinds.

Parameters

qs_kind_set

...

Returns

...

Definition at line 387 of file xc_gauxc_functional.F.

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skala_info()

subroutine, public xc_gauxc_functional::skala_info	(	type(section_vals_type), pointer	functional,
		logical, intent(in)	lsd,
		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
	)

Return information about the Skala functional.

Parameters

functional	section containing the SKALA subsection
lsd	if you are using lsd or lda
reference	the reference to the article where the functional is explained
shortform	the short definition of the functional
needs	the flags corresponding to the inputs needed by this functional are set to true (the flags not needed aren't touched)
max_deriv	the maximal derivative available

Definition at line 893 of file xc_gauxc_functional.F.

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apply_gauxc()

subroutine, public xc_gauxc_functional::apply_gauxc	(	type(qs_environment_type), intent(in), pointer	qs_env,
		type(section_vals_type), intent(in), pointer	xc_section,
		logical, intent(in)	calculate_forces
	)

...

Parameters

qs_env	...
xc_section	...
calculate_forces	...

Definition at line 961 of file xc_gauxc_functional.F.

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