xc_derivative_set_types Module Reference

represent a group ofunctional derivatives More...

Data Types
type	xc_derivative_set_type
	A derivative set contains the different derivatives of a xc-functional in form of a linked list. More...

Functions/Subroutines
type(xc_derivative_type) function, pointer, public	xc_dset_get_derivative (derivative_set, description, allocate_deriv)
	returns the requested xc_derivative
subroutine, public	xc_dset_create (derivative_set, pw_pool, local_bounds)
	creates a derivative set object
subroutine, public	xc_dset_release (derivative_set)
	releases a derivative set
subroutine, public	xc_dset_zero_all (deriv_set)
	...
subroutine, public	xc_dset_recover_pw (deriv_set, description, pw, pw_grid, pw_pool)
	Recovers a derivative on a pw_r3d_rs_type, the caller is responsible to release the grid later If the derivative is not found, either creates a blank pw_r3d_rs_type from pw_pool or leaves it unassociated.

Detailed Description

represent a group ofunctional derivatives

History

11.2003 created [fawzi]

Author

fawzi & thomas

Function/Subroutine Documentation

xc_dset_get_derivative()

type(xc_derivative_type) function, pointer, public xc_derivative_set_types::xc_dset_get_derivative	(	type(xc_derivative_set_type), intent(in)	derivative_set,
		integer, dimension(:), intent(in)	description,
		logical, intent(in), optional	allocate_deriv
	)

returns the requested xc_derivative

Parameters

derivative_set	the set where to search for the derivative
description	the description of the derivative you want to have
allocate_deriv	if the derivative should be allocated when not present Defaults to false.

Returns

...

Definition at line 63 of file xc_derivative_set_types.F.

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xc_dset_create()

subroutine, public xc_derivative_set_types::xc_dset_create	(	type(xc_derivative_set_type), intent(out)	derivative_set,
		type(pw_pool_type), optional, pointer	pw_pool,
		integer, dimension(2, 3), intent(in), optional	local_bounds
	)

creates a derivative set object

Parameters

derivative_set	the set where to search for the derivative
pw_pool	pool where to get the cr3d arrays needed to store the derivatives
local_bounds	...

Definition at line 110 of file xc_derivative_set_types.F.

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xc_dset_release()

subroutine, public xc_derivative_set_types::xc_dset_release

(

type(xc_derivative_set_type)

derivative_set

)

releases a derivative set

Parameters

derivative_set

the set to release

Definition at line 141 of file xc_derivative_set_types.F.

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xc_dset_zero_all()

subroutine, public xc_derivative_set_types::xc_dset_zero_all

(

type(xc_derivative_set_type), intent(in)

deriv_set

)

...

Parameters

deriv_set

...

Definition at line 164 of file xc_derivative_set_types.F.

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xc_dset_recover_pw()

subroutine, public xc_derivative_set_types::xc_dset_recover_pw	(	type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, dimension(:), intent(in)	description,
		type(pw_r3d_rs_type), intent(out)	pw,
		type(pw_grid_type), intent(in), pointer	pw_grid,
		type(pw_pool_type), intent(in), optional, pointer	pw_pool
	)

Recovers a derivative on a pw_r3d_rs_type, the caller is responsible to release the grid later If the derivative is not found, either creates a blank pw_r3d_rs_type from pw_pool or leaves it unassociated.

Parameters

deriv_set	...
description	...
pw	...
pw_grid	...
pw_pool	create pw from this pool if derivative not found

Definition at line 191 of file xc_derivative_set_types.F.

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