xc_derivatives Module Reference

Functions/Subroutines
subroutine, public	xc_functional_get_info (functional, lsd, reference, shortform, needs, max_deriv, print_warn)
	get the information about the given functional More...
subroutine, public	xc_functionals_eval (functionals, lsd, rho_set, deriv_set, deriv_order)
	... More...
type(xc_rho_cflags_type) function, public	xc_functionals_get_needs (functionals, lsd, calc_potential)
	... More...

Function/Subroutine Documentation

xc_functional_get_info()

subroutine, public xc_derivatives::xc_functional_get_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,
		logical, intent(in), optional	print_warn
	)

get the information about the given functional

Parameters

functional	the functional you want info about
lsd	if you are using lsd or lda
reference	the reference to the acticle 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
print_warn	whether to print warnings (mainly relevant for libxc)

Author

fawzi

Definition at line 145 of file xc_derivatives.F.

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xc_functionals_eval()

subroutine, public xc_derivatives::xc_functionals_eval	(	type(section_vals_type), pointer	functionals,
		logical, intent(in)	lsd,
		type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	deriv_order
	)

...

Parameters

functionals	a section containing the functional combination to be applied
lsd	if a local spin desnity is performed
rho_set	a rho set where all the arguments needed by this functional should be valid (which argument are needed can be found with xc_functional_get_info)
deriv_set	place where to store the functional derivatives (they are added to the derivatives)
deriv_order	degree of the derivative that should be evaluated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is requested (but to simplify the code all the derivatives might be calculated, you should ignore them when adding derivatives of various functionals they might contain the derivative of just one functional)

Author

fawzi

Definition at line 563 of file xc_derivatives.F.

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xc_functionals_get_needs()

type(xc_rho_cflags_type) function, public xc_derivatives::xc_functionals_get_needs	(	type(section_vals_type), pointer	functionals,
		logical, intent(in)	lsd,
		logical, intent(in), optional	calc_potential
	)

...

Parameters

functionals	a section containing the functional combination to be applied
lsd	if a local spin desnity is performed
calc_potential	set, if potential calculation will be carried out later. helps to save memory and flops. defaults to false.

Returns

...

Author

fawzi

Definition at line 598 of file xc_derivatives.F.

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