Functions/Subroutines
logical function, public	xc_section_uses_gauxc (xc_section)
	...

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 ...

Definition at line 324 of file xc_gauxc_functional.F.

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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 853 of file xc_gauxc_functional.F.

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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

Definition at line 916 of file xc_gauxc_functional.F.

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