Provides types for the management of the xc-functionals and their derivatives. More...

Data Types
type	xc_derivative_p_type
	represent a pointer to a derivative (to have arrays of derivatives) More...

type	xc_derivative_type
	represent a derivative of a functional More...

Functions/Subroutines
subroutine, public	xc_derivative_create (derivative, desc, r3d_ptr)
	allocates and initializes a derivative type

subroutine, public	xc_derivative_release (derivative, pw_pool)
	allocates and initializes a derivative type

subroutine, public	xc_derivative_get (deriv, split_desc, order, deriv_data, accept_null_data)
	returns various information on the given derivative

Detailed Description

Provides types for the management of the xc-functionals and their derivatives.

Function/Subroutine Documentation

subroutine, public xc_derivative_types::xc_derivative_create	(	type(xc_derivative_type)	derivative,
		integer, dimension(:), intent(in)	desc,
		real(kind=dp), dimension(:, :, :), pointer, contiguous	r3d_ptr
	)

allocates and initializes a derivative type

Parameters

derivative	the object to create
desc	the derivative description
r3d_ptr	the data array (the ownership of it passes to the derivative type), the array is not zeroed

Definition at line 57 of file xc_derivative_types.F.

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subroutine, public xc_derivative_types::xc_derivative_release	(	type(xc_derivative_type)	derivative,
		type(pw_pool_type), optional, pointer	pw_pool
	)

allocates and initializes a derivative type

Parameters

derivative	the object to create
pw_pool	if given gives back the cr3d array deriv_data back to it instead of deallocating it

Definition at line 75 of file xc_derivative_types.F.

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subroutine, public xc_derivative_types::xc_derivative_get	(	type(xc_derivative_type), intent(in)	deriv,
		integer, dimension(:), optional, pointer	split_desc,
		integer, intent(out), optional	order,
		real(kind=dp), dimension(:, :, :), optional, pointer	deriv_data,
		logical, intent(in), optional	accept_null_data
	)

returns various information on the given derivative

Parameters

deriv	the derivative you want information about
split_desc	an array that describes the derivative (each position represents a variable, see xc_derivative_desc.F)
order	the order of the derivative
deriv_data	the 3d real array with the derivative
accept_null_data	if deriv_data can be unassociated (defaults to no)

Definition at line 101 of file xc_derivative_types.F.