xc_rho_set_types Module Reference

contains the structure More...

Data Types
type	xc_rho_set_type
	represent a density, with all the representation and data needed to perform a functional evaluation More...

Functions/Subroutines
subroutine, public	xc_rho_set_create (rho_set, local_bounds, rho_cutoff, drho_cutoff, tau_cutoff)
	allocates and does (minimal) initialization of a rho_set
subroutine, public	xc_rho_set_release (rho_set, pw_pool)
	releases the given rho_set
subroutine, public	xc_rho_set_get (rho_set, can_return_null, rho, drho, norm_drho, rhoa, rhob, norm_drhoa, norm_drhob, rho_1_3, rhoa_1_3, rhob_1_3, laplace_rho, laplace_rhoa, laplace_rhob, drhoa, drhob, rho_cutoff, drho_cutoff, tau_cutoff, tau, tau_a, tau_b, local_bounds)
	returns the various attributes of rho_set
subroutine, public	xc_rho_set_recover_pw (rho_set, pw_grid, pw_pool, owns_data, rho, drho, norm_drho, rhoa, rhob, norm_drhoa, norm_drhob, rho_1_3, rhoa_1_3, rhob_1_3, laplace_rho, laplace_rhoa, laplace_rhob, drhoa, drhob, tau, tau_a, tau_b)
	Shifts association of the requested array to a pw grid Requires that the corresponding component of rho_set is associated If owns_data returns TRUE, the caller has to allocate the data later It is allowed to task for only one component per call. In case of drho, the array is allocated if not internally available and calculated from drhoa and drhob.
subroutine, public	xc_rho_set_update (rho_set, rho_r, rho_g, tau, needs, xc_deriv_method_id, xc_rho_smooth_id, pw_pool)
	updates the given rho set with the density given by rho_r (and rho_g). The rho set will contain the components specified in needs

Detailed Description

contains the structure

History

11.2003 created [fawzi]

Author

fawzi

Function/Subroutine Documentation

xc_rho_set_create()

subroutine, public xc_rho_set_types::xc_rho_set_create	(	type(xc_rho_set_type), intent(inout)	rho_set,
		integer, dimension(2, 3), intent(in)	local_bounds,
		real(kind=dp), intent(in), optional	rho_cutoff,
		real(kind=dp), intent(in), optional	drho_cutoff,
		real(kind=dp), intent(in), optional	tau_cutoff
	)

allocates and does (minimal) initialization of a rho_set

Parameters

rho_set	the structure to allocate
local_bounds	...
rho_cutoff	...
drho_cutoff	...
tau_cutoff	...

Definition at line 109 of file xc_rho_set_types.F.

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xc_rho_set_release()

subroutine, public xc_rho_set_types::xc_rho_set_release	(	type(xc_rho_set_type), intent(inout)	rho_set,
		type(pw_pool_type), optional, pointer	pw_pool
	)

releases the given rho_set

Parameters

rho_set	the structure to release
pw_pool	the plae where to give back the arrays

Definition at line 128 of file xc_rho_set_types.F.

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xc_rho_set_get()

subroutine, public xc_rho_set_types::xc_rho_set_get	(	type(xc_rho_set_type), intent(in)	rho_set,
		logical, intent(in), optional	can_return_null,
		real(kind=dp), dimension(:, :, :), optional, pointer	rho,
		type(cp_3d_r_cp_type), dimension(3), optional	drho,
		real(kind=dp), dimension(:, :, :), optional, pointer	norm_drho,
		real(kind=dp), dimension(:, :, :), optional, pointer	rhoa,
		real(kind=dp), dimension(:, :, :), optional, pointer	rhob,
		real(kind=dp), dimension(:, :, :), optional, pointer	norm_drhoa,
		real(kind=dp), dimension(:, :, :), optional, pointer	norm_drhob,
		real(kind=dp), dimension(:, :, :), optional, pointer	rho_1_3,
		real(kind=dp), dimension(:, :, :), optional, pointer	rhoa_1_3,
		real(kind=dp), dimension(:, :, :), optional, pointer	rhob_1_3,
		real(kind=dp), dimension(:, :, :), optional, pointer	laplace_rho,
		real(kind=dp), dimension(:, :, :), optional, pointer	laplace_rhoa,
		real(kind=dp), dimension(:, :, :), optional, pointer	laplace_rhob,
		type(cp_3d_r_cp_type), dimension(3), optional	drhoa,
		type(cp_3d_r_cp_type), dimension(3), optional	drhob,
		real(kind=dp), intent(out), optional	rho_cutoff,
		real(kind=dp), intent(out), optional	drho_cutoff,
		real(kind=dp), intent(out), optional	tau_cutoff,
		real(kind=dp), dimension(:, :, :), optional, pointer	tau,
		real(kind=dp), dimension(:, :, :), optional, pointer	tau_a,
		real(kind=dp), dimension(:, :, :), optional, pointer	tau_b,
		integer, dimension(2, 3), intent(out), optional	local_bounds
	)

returns the various attributes of rho_set

Parameters

rho_set	the object you want info about
can_return_null	if true the object returned can be null, if false (the default) it stops with an error if a requested component is not associated
rho	...
drho	...
norm_drho	...
rhoa	...
rhob	...
norm_drhoa	...
norm_drhob	...
rho_1_3	...
rhoa_1_3	...
rhob_1_3	...
laplace_rho	...
laplace_rhoa	...
laplace_rhob	...
drhoa	...
drhob	...
rho_cutoff	...
drho_cutoff	...
tau_cutoff	...
tau	...
tau_a	...
tau_b	...
local_bounds	...

Definition at line 277 of file xc_rho_set_types.F.

xc_rho_set_recover_pw()

subroutine, public xc_rho_set_types::xc_rho_set_recover_pw	(	type(xc_rho_set_type)	rho_set,
		type(pw_grid_type), intent(in), pointer	pw_grid,
		type(pw_pool_type), intent(in), pointer	pw_pool,
		logical, intent(out)	owns_data,
		type(pw_r3d_rs_type), optional, pointer	rho,
		type(pw_r3d_rs_type), dimension(3), intent(out), optional	drho,
		type(pw_r3d_rs_type), optional, pointer	norm_drho,
		type(pw_r3d_rs_type), optional, pointer	rhoa,
		type(pw_r3d_rs_type), optional, pointer	rhob,
		type(pw_r3d_rs_type), optional, pointer	norm_drhoa,
		type(pw_r3d_rs_type), optional, pointer	norm_drhob,
		type(pw_r3d_rs_type), optional, pointer	rho_1_3,
		type(pw_r3d_rs_type), optional, pointer	rhoa_1_3,
		type(pw_r3d_rs_type), optional, pointer	rhob_1_3,
		type(pw_r3d_rs_type), optional, pointer	laplace_rho,
		type(pw_r3d_rs_type), optional, pointer	laplace_rhoa,
		type(pw_r3d_rs_type), optional, pointer	laplace_rhob,
		type(pw_r3d_rs_type), dimension(3), intent(out), optional	drhoa,
		type(pw_r3d_rs_type), dimension(3), intent(out), optional	drhob,
		type(pw_r3d_rs_type), optional, pointer	tau,
		type(pw_r3d_rs_type), optional, pointer	tau_a,
		type(pw_r3d_rs_type), optional, pointer	tau_b
	)

Shifts association of the requested array to a pw grid Requires that the corresponding component of rho_set is associated If owns_data returns TRUE, the caller has to allocate the data later It is allowed to task for only one component per call. In case of drho, the array is allocated if not internally available and calculated from drhoa and drhob.

Parameters

rho_set	the object you want info about
pw_grid	...
pw_pool	...
owns_data	...
rho	...
drho	...
norm_drho	...
rhoa	...
rhob	...
norm_drhoa	...
norm_drhob	...
rho_1_3	...
rhoa_1_3	...
rhob_1_3	...
laplace_rho	...
laplace_rhoa	...
laplace_rhob	...
drhoa	...
drhob	...
tau	...
tau_a	...
tau_b	...

Definition at line 417 of file xc_rho_set_types.F.

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xc_rho_set_update()

subroutine, public xc_rho_set_types::xc_rho_set_update	(	type(xc_rho_set_type), intent(inout)	rho_set,
		type(pw_r3d_rs_type), dimension(:), intent(in)	rho_r,
		type(pw_c1d_gs_type), dimension(:), pointer	rho_g,
		type(pw_r3d_rs_type), dimension(:), intent(in), pointer	tau,
		type(xc_rho_cflags_type), intent(in)	needs,
		integer, intent(in)	xc_deriv_method_id,
		integer, intent(in)	xc_rho_smooth_id,
		type(pw_pool_type), pointer	pw_pool
	)

updates the given rho set with the density given by rho_r (and rho_g). The rho set will contain the components specified in needs

Parameters

rho_set	the rho_set to update
rho_r	the new density (in r space)
rho_g	the new density (in g space, needed for some derivatives)
tau	...
needs	the components of rho that are needed
xc_deriv_method_id	...
xc_rho_smooth_id	...
pw_pool	pool for the allocation of pw and cr3d

Definition at line 689 of file xc_rho_set_types.F.

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