xc_xlda_hole_t_c_lr Module Reference

Calculates the lda exchange hole in a truncated coulomb potential. Can be used as longrange correction for truncated hfx calculations. More...

Functions/Subroutines
subroutine, public	xlda_hole_t_c_lr_lda_info (reference, shortform, needs, max_deriv)
	returns various information on the functional
subroutine, public	xlda_hole_t_c_lr_lsd_info (reference, shortform, needs, max_deriv)
	returns various information on the functional
subroutine, public	xlda_hole_t_c_lr_lda_eval (rho_set, deriv_set, order, params)
	evaluates the truncated lda exchange hole
subroutine, public	xlda_hole_t_c_lr_lda_calc_0 (order, rho, e_0, e_rho, sx, r)
	low level routine
subroutine, public	xlda_hole_t_c_lr_lsd_eval (rho_set, deriv_set, order, params)
	evaluates the truncated lsd exchange hole. Calls the lda routine and applies spin scaling relation

Detailed Description

Calculates the lda exchange hole in a truncated coulomb potential. Can be used as longrange correction for truncated hfx calculations.

History

Manuel Guidon (12.2008) : created

Author

Manuel Guidon (06.2008)

Function/Subroutine Documentation

xlda_hole_t_c_lr_lda_info()

subroutine, public xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_info	(	character(len=*), intent(out), optional	reference,
		character(len=*), intent(out), optional	shortform,
		type(xc_rho_cflags_type), intent(inout), optional	needs,
		integer, intent(out), optional	max_deriv
	)

returns various information on the functional

Parameters

reference	string with the reference of the actual functional
shortform	string with the shortform of the functional name
needs	the components needed by this functional are set to true (does not set the unneeded components to false)
max_deriv	controls the number of derivatives

History

12.2008 created [mguidon]

Author

mguidon

Definition at line 66 of file xc_xlda_hole_t_c_lr.F.

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xlda_hole_t_c_lr_lsd_info()

subroutine, public xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lsd_info	(	character(len=*), intent(out), optional	reference,
		character(len=*), intent(out), optional	shortform,
		type(xc_rho_cflags_type), intent(inout), optional	needs,
		integer, intent(out), optional	max_deriv
	)

returns various information on the functional

Parameters

reference	string with the reference of the actual functional
shortform	string with the shortform of the functional name
needs	the components needed by this functional are set to true (does not set the unneeded components to false)
max_deriv	controls the number of derivatives

History

12.2008 created [mguidon]

Author

mguidon

Definition at line 95 of file xc_xlda_hole_t_c_lr.F.

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xlda_hole_t_c_lr_lda_eval()

subroutine, public xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	order,
		type(section_vals_type), pointer	params
	)

evaluates the truncated lda exchange hole

Parameters

rho_set	the density where you want to evaluate the functional
deriv_set	place where to store the functional derivatives (they are added to the derivatives)
order	degree of the derivative that should be evaluated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated
params	input parameters (scaling, cutoff_radius)

History

12.2008 created [Manuel Guidon]

Author

Manuel Guidon

Definition at line 126 of file xc_xlda_hole_t_c_lr.F.

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xlda_hole_t_c_lr_lda_calc_0()

subroutine, public xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lda_calc_0	(	integer, intent(in)	order,
		real(kind=dp), intent(in)	rho,
		real(kind=dp), intent(inout)	e_0,
		real(kind=dp), intent(inout)	e_rho,
		real(kind=dp), intent(in)	sx,
		real(kind=dp), intent(in)	r
	)

low level routine

Parameters

order	...
rho	...
e_0	...
e_rho	...
sx	...
R	...

History

12.2008 created [Manuel Guidon]

Author

Manuel Guidon

Definition at line 235 of file xc_xlda_hole_t_c_lr.F.

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xlda_hole_t_c_lr_lsd_eval()

subroutine, public xc_xlda_hole_t_c_lr::xlda_hole_t_c_lr_lsd_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	order,
		type(section_vals_type), pointer	params
	)

evaluates the truncated lsd exchange hole. Calls the lda routine and applies spin scaling relation

Parameters

rho_set	the density where you want to evaluate the functional
deriv_set	place where to store the functional derivatives (they are added to the derivatives)
order	degree of the derivative that should be evaluated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated
params	input parameters (scaling, cutoff_radius)

History

12.2008 created [Manuel Guidon]

Author

Manuel Guidon

Definition at line 307 of file xc_xlda_hole_t_c_lr.F.

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