xc_gauxc_functional Module Reference

Functions/Subroutines
logical function, public	gauxc_gapw_all_all_electron (qs_kind_set)
	Return whether every GAPW kind uses an all-electron potential.
logical function, public	xc_section_uses_gauxc (xc_section)
	...
logical function, public	gauxc_gapw_has_pseudopotentials (qs_kind_set)
	Return whether GauXC GAPW mode sees pseudopotential kinds.
logical function, public	gauxc_gapw_all_pseudopotentials (qs_kind_set)
	Return whether every GAPW kind uses a pseudopotential.
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, rho_ao_external, exc_external, matrix_vxc_external)
	Evaluate molecular GauXC, optionally for an explicit configuration density.

Function/Subroutine Documentation

gauxc_gapw_all_all_electron()

logical function, public xc_gauxc_functional::gauxc_gapw_all_all_electron

(

type(qs_kind_type), dimension(:), pointer

qs_kind_set

)

Return whether every GAPW kind uses an all-electron potential.

Parameters

qs_kind_set

...

Returns

...

Definition at line 102 of file xc_gauxc_functional.F.

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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 360 of file xc_gauxc_functional.F.

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gauxc_gapw_has_pseudopotentials()

logical function, public xc_gauxc_functional::gauxc_gapw_has_pseudopotentials

(

type(qs_kind_type), dimension(:), pointer

qs_kind_set

)

Return whether GauXC GAPW mode sees pseudopotential kinds.

Parameters

qs_kind_set

...

Returns

...

Definition at line 391 of file xc_gauxc_functional.F.

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gauxc_gapw_all_pseudopotentials()

logical function, public xc_gauxc_functional::gauxc_gapw_all_pseudopotentials

(

type(qs_kind_type), dimension(:), pointer

qs_kind_set

)

Return whether every GAPW kind uses a pseudopotential.

Parameters

qs_kind_set

...

Returns

...

Definition at line 420 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 449 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 954 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,
		type(dbcsr_p_type), dimension(:, :), intent(in), optional, pointer	rho_ao_external,
		real(kind=dp), intent(out), optional	exc_external,
		type(dbcsr_p_type), dimension(:), intent(inout), optional, pointer	matrix_vxc_external )

Evaluate molecular GauXC, optionally for an explicit configuration density.

Parameters

qs_env	...
xc_section	...
calculate_forces	...
rho_ao_external	Optional spin/image AO density; supply all three external arguments together
exc_external	Configuration XC energy, leaving the baseline energy unchanged
matrix_vxc_external	Initially null; caller owns the returned spin AO potential matrices

Note

External-density mode preserves baseline energy and KS storage and shares the geometry/model cache.

Definition at line 1031 of file xc_gauxc_functional.F.

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