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

Classes
struct	xc_derivative_type
	represent a derivative of a functional More...
struct	xc_derivative_p_type
	represent a pointer to a derivative (to have arrays of derivatives) More...
Functions
subroutine, public	xc_derivative_create (derivative, desc, cr3d_ptr, error)
	allocates and initializes a derivative type
subroutine, public	xc_derivative_retain (deriv, error)
	retains the given derivative (see doc/ReferenceCounting.html)
subroutine, public	xc_derivative_release (derivative, pw_pool, error)
	allocates and initializes a derivative type
subroutine, public	xc_derivative_get (deriv, desc, split_desc, order, deriv_data, accept_null_data, error)
	returns various information on the given derivative
Variables
INTEGER, save	derivative_id_nr = 1
CHARACTER(len=*), parameter, private	moduleN = 'xc_derivative_types'

Detailed Description

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

Function Documentation

subroutine,public xc_derivative_types::xc_derivative_create	(	TYPE(xc_derivative_type),pointer	derivative,
		CHARACTER(len=*),intent(in)	desc,
		REAL(kind=dp),dimension(:, :, :),pointer	cr3d_ptr,
		TYPE(cp_error_type),intent(inout)	error
	)

allocates and initializes a derivative type

Parameters:

derivative	the object to create
desc	the derivative description
cr	3d_ptr : the data array (the ownership of it passes to the derivative type), the array is not zeroed
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 65 of file xc_derivative_types.f90.

References CPPostcondition, derivative_id_nr, and xc_derivative_desc::MAX_DERIVATIVE_DESC_LENGTH.

Referenced by xc_derivative_set_types::xc_dset_get_derivative().

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subroutine,public xc_derivative_types::xc_derivative_get	(	TYPE(xc_derivative_type),pointer	deriv,
		CHARACTER (len=MAX_DERIVATIVE_DESC_LENGTH),intent(out),optional	desc,
		CHARACTER(len=MAX_LABEL_LENGTH),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,
		TYPE(cp_error_type),intent(inout)	error
	)

returns various information on the given derivative

Parameters:

deriv	thederivative you whant information about
desc	a string that describes the derivative (empty string for the function itself, otherwise a string of the form "(rho)(rho)(norm_drhoa)")
split_desc	the same as desc but with an array of strings, and a derivative coordinate in each string (the previous example would become (/"rho","rho","norm_drhoa"/)
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)
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 189 of file xc_derivative_types.f90.

References error, and xc_derivative_desc::MAX_DERIVATIVE_DESC_LENGTH.

Referenced by xc_pot_saop::add_saop_pot(), xc_b97::b97_lda_eval(), xc_b97::b97_lsd_eval(), atom_xc::calculate_atom_vxc_lda(), atom_xc::calculate_atom_vxc_lsd(), xc_cs1::cs1_lda_eval(), xc_cs1::cs1_lsd_eval(), xc::divide_by_norm_drho(), xc_pot_saop::gapw_add_atomic_saop_pot(), 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_pade::pade_lda_pw_eval(), xc_pade::pade_lsd_pw_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::xc_calc_2nd_deriv(), xc::xc_exc_calc(), xc::xc_vxc_pw_create(), xc::xc_vxc_pw_create_debug(), xc::xc_vxc_pw_create_test_lsd(), 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_derivative_types::xc_derivative_release	(	TYPE(xc_derivative_type),pointer	derivative,
		TYPE(pw_pool_type),optional,pointer	pw_pool,
		TYPE(cp_error_type),intent(inout)	error
	)

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
error	variable to control error logging, stopping,... see module cp_error_handling

Definition at line 133 of file xc_derivative_types.f90.

References CPPostcondition, CPPostconditionNoFail, and pw_pool_types::pw_pool_give_back_cr3d().

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