xc_rho_set_types Namespace Reference

contains the structure More...

Classes
struct	xc_rho_set_type
	represent a density, with all the representation and data needed to perform a functional evaluation More...
Functions
subroutine, public	xc_rho_set_create (rho_set, local_bounds, rho_cutoff, drho_cutoff, tau_cutoff, error)
	allocates and does (minimal) initialization of a rho_set
subroutine, public	xc_rho_set_retain (rho_set, error)
	retains the given rho_set
subroutine, public	xc_rho_set_release (rho_set, pw_pool, error)
	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, drhoa_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, error)
	returns the various attributes of rho_set
subroutine	xc_rho_set_clean (rho_set, pw_pool, error)
	cleans (releases) most of the data stored in the rho_set giving back what it can to the pw_pool
subroutine, public	xc_rho_set_update (rho_set, rho_r, rho_g, tau, needs, xc_deriv_method_id, xc_rho_smooth_id, cell, pw_pool, error)
	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
Variables
LOGICAL, parameter, private	debug_this_module = .FALSE.
CHARACTER(len=*), parameter, private	moduleN = 'xc_rho_set_types'
INTEGER, save	last_rho_set_id = 0

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Detailed Description

contains the structure

History

11.2003 created [fawzi]

Author:

fawzi

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Function Documentation

subroutine xc_rho_set_types::xc_rho_set_clean	(	TYPE(xc_rho_set_type),pointer	rho_set,
		TYPE(pw_pool_type),pointer	pw_pool,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

cleans (releases) most of the data stored in the rho_set giving back what it can to the pw_pool

Parameters:

rho_set	the rho_set to be cleaned
pw_pool	place to give back 3d arrays,...
error	variable to control error logging, stopping,... see module cp_error_handling

Author:

Fawzi Mohamed

Definition at line 484 of file xc_rho_set_types.f90.

Referenced by xc_rho_set_release(), and xc_rho_set_update().

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subroutine,public xc_rho_set_types::xc_rho_set_create	(	TYPE(xc_rho_set_type),pointer	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,
		TYPE(cp_error_type),intent(inout)	error
	)

allocates and does (minimal) initialization of a rho_set

Parameters:

rho_set	the structure to allocate
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 123 of file xc_rho_set_types.f90.

References CPPostcondition, error, and last_rho_set_id.

Referenced by xc_pot_saop::add_saop_pot(), qs_linres_methods::apply_op_2(), atom_xc::calculate_atom_vxc_lda(), atom_xc::calculate_atom_vxc_lsd(), qs_vxc_atom::calculate_vxc_atom(), qs_vxc_atom::calculate_xc_2nd_deriv_atom(), xc_pot_saop::gapw_add_atomic_saop_pot(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), and xc::xc_rho_set_and_dset_create().

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subroutine,public xc_rho_set_types::xc_rho_set_get	(	TYPE(xc_rho_set_type),pointer	rho_set,
		LOGICAL,intent(in),optional	can_return_null,
		REAL(KIND=dp),dimension(:, :, :),optional,pointer	rho,
		TYPE(cp_3d_r_p_type),dimension(:),optional,pointer	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	drhoa_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_p_type),dimension(:),optional,pointer	drhoa,
		TYPE(cp_3d_r_p_type),dimension(:),optional,pointer	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(:, :),optional,pointer	local_bounds,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the various attributes of rho_set

Parameters:

rho_set	the object you whant 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
error	variable to control error logging, stopping,... see module cp_error_handling

for the other components see the attributes of xc_rho_set

Definition at line 344 of file xc_rho_set_types.f90.

References CPAssert, and error.

Referenced by xc_b97::b97_lda_eval(), xc_b97::b97_lsd_eval(), xc_cs1::cs1_lda_eval(), xc_cs1::cs1_lsd_eval(), xc_hcth::hcth_lda_eval(), xc_ke_gga::ke_gga_lda_eval(), xc_ke_gga::ke_gga_lsd_eval(), xc_lyp_adiabatic::lyp_adiabatic_lda_eval(), xc_lyp_adiabatic::lyp_adiabatic_lsd_eval(), xc_lyp::lyp_lda_eval(), xc_lyp::lyp_lsd_eval(), xc_optx::optx_lda_eval(), xc_optx::optx_lsd_eval(), xc_perdew86::p86_lda_eval(), xc_pbe::pbe_lda_eval(), xc_pbe::pbe_lsd_eval(), xc_perdew_wang::perdew_wang_lda_eval(), xc_perdew_wang::perdew_wang_lsd_eval(), xc_perdew_zunger::pz_lda_eval(), xc_perdew_zunger::pz_lsd_eval(), xc_tfw::tfw_lda_eval(), xc_tfw::tfw_lsd_eval(), xc_thomas_fermi::thomas_fermi_lda_eval(), xc_thomas_fermi::thomas_fermi_lsd_eval(), xc_tpss::tpss_lda_eval(), xc_tpss::tpss_lsd_eval(), xc_vwn::vwn_lda_eval(), xc_vwn::vwn_lsd_eval(), xc_atom::vxc_of_r_new(), xc_xalpha::xalpha_lda_eval(), xc_xalpha::xalpha_lsd_eval(), xc_xbecke88::xb88_lda_eval(), xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lda_eval(), xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_lsd_eval(), xc_xbecke88_long_range::xb88_lr_lda_eval(), xc_xbecke88_long_range::xb88_lr_lsd_eval(), xc_xbecke88::xb88_lsd_eval(), xc_xbecke_roussel::xbecke_roussel_lda_eval(), xc_xbecke_roussel::xbecke_roussel_lsd_eval(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_eval(), xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_eval(), xc_atom::xc_2nd_deriv_of_r(), xc_derivatives::xc_functional_eval(), xc_exchange_gga::xgga_eval(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_eval(), xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lsd_eval(), xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_eval(), xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lsd_eval(), xc_xwpbe::xwpbe_lda_eval(), and xc_xwpbe::xwpbe_lsd_eval().

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

releases the given rho_set

Parameters:

rho_set	the structure to release
pw_pool	the plae where to give back the arrays
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 201 of file xc_rho_set_types.f90.

References CPPostconditionNoFail, CPPreconditionNoFail, and xc_rho_set_clean().

Referenced by harris_force::harris_calc_nsc_force(), harris_force::harris_force_correction(), harris_force::harris_force_EVal(), and qs_kpp1_env_types::kpp1_release().

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subroutine,public xc_rho_set_types::xc_rho_set_retain	(	TYPE(xc_rho_set_type),pointer	rho_set,
		TYPE(cp_error_type),intent(inout)	error
	)

retains the given rho_set

Parameters:

rho_set	the object to retain
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 177 of file xc_rho_set_types.f90.

References CPPreconditionNoFail.

subroutine,public xc_rho_set_types::xc_rho_set_update	(	TYPE(xc_rho_set_type),pointer	rho_set,
		TYPE(pw_p_type),dimension(:),pointer	rho_r,
		TYPE(pw_p_type),dimension(:),pointer	rho_g,
		TYPE(pw_p_type),dimension(:),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(cell_type),pointer	cell,
		TYPE(pw_pool_type),pointer	pw_pool,
		TYPE(cp_error_type),intent(inout)	error
	)

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)
needs	the components of rho that are needed
cell	cell parameters (to rescale the derivative)
pw_pool	pool for the allocation of pw and cr3d
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 621 of file xc_rho_set_types.f90.

References cell, pw_types::COMPLEXDATA1D, CPAssert, CPPostcondition, error, pw_spline_utils::nn10_coeffs, pw_spline_utils::nn10_deriv_coeffs, pw_spline_utils::nn50_coeffs, pw_spline_utils::nn50_deriv_coeffs, pw_methods::pw_copy(), pw_spline_utils::pw_nn_deriv_r(), pw_spline_utils::pw_nn_smear_r(), pw_pool_types::pw_pool_create_cr3d(), pw_spline_utils::pw_spline2_deriv_g(), pw_spline_utils::pw_spline2_interpolate_values_g(), pw_spline_utils::pw_spline3_deriv_g(), pw_spline_utils::pw_spline3_interpolate_values_g(), pw_spline_utils::pw_spline_scale_deriv(), pw_spline_utils::spline2_coeffs, pw_spline_utils::spline2_deriv_coeffs, pw_spline_utils::spline3_coeffs, pw_spline_utils::spline3_deriv_coeffs, input_constants::xc_deriv_collocate, input_constants::xc_deriv_nn10_smooth, input_constants::xc_deriv_nn50_smooth, input_constants::xc_deriv_pw, input_constants::xc_deriv_spline2, input_constants::xc_deriv_spline2_smooth, input_constants::xc_deriv_spline3, input_constants::xc_deriv_spline3_smooth, xc_rho_cflags_types::xc_rho_cflags_equal(), input_constants::xc_rho_nn10, input_constants::xc_rho_nn50, input_constants::xc_rho_no_smooth, xc_rho_set_clean(), input_constants::xc_rho_spline2_smooth, and input_constants::xc_rho_spline3_smooth.

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Variable Documentation

LOGICAL,parameter,private xc_rho_set_types::debug_this_module = .FALSE.

Definition at line 51 of file xc_rho_set_types.f90.

INTEGER,save xc_rho_set_types::last_rho_set_id = 0

Definition at line 53 of file xc_rho_set_types.f90.

Referenced by xc_rho_set_create().

CHARACTER(len=*),parameter,private xc_rho_set_types::moduleN = 'xc_rho_set_types'

Definition at line 52 of file xc_rho_set_types.f90.