xc_xbr_pbe_lda_hole_t_c_lr Module Reference

This functional is a combination of three different exchange hole models. The ingredients are: More...

Functions/Subroutines
subroutine, public	xbr_pbe_lda_hole_tc_lr_lda_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	xbr_pbe_lda_hole_tc_lr_lsd_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	xbr_pbe_lda_hole_tc_lr_lda_eval (rho_set, deriv_set, grad_deriv, params)
	Intermediate routine that gets grids, derivatives and some params.
subroutine, public	xbr_pbe_lda_hole_tc_lr_lsd_eval (rho_set, deriv_set, grad_deriv, params)
	Intermediate routine that gets grids, derivatives and some params.

Detailed Description

This functional is a combination of three different exchange hole models. The ingredients are:

1. Becke Roussel exchange hole
2. PBE exchange hole
3. LDA exchange hole

The full functionals is given as follows

Fx = eps_lr_lda/eps_lr_br Fcorr = alpha/( exp( (Fx-mu)/N ) + 1) rhox = Fcorr * eps_lr_pbe + (1-Fcorr)*eps_lr_br eps = int_{R}^{\infty} rhox*s*ds

with alpha, mu and N fitting parameters

History

01.2009 created [mguidon]

Author

mguidon

Function/Subroutine Documentation

xbr_pbe_lda_hole_tc_lr_lda_info()

subroutine, public xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_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
	)

return 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	...

Author

mguidon (01.2009)

Definition at line 114 of file xc_xbr_pbe_lda_hole_t_c_lr.F.

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xbr_pbe_lda_hole_tc_lr_lsd_info()

subroutine, public xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_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
	)

return 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	...

Author

mguidon (01.2009)

Definition at line 146 of file xc_xbr_pbe_lda_hole_t_c_lr.F.

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xbr_pbe_lda_hole_tc_lr_lda_eval()

subroutine, public xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lda_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	grad_deriv,
		type(section_vals_type), pointer	params
	)

Intermediate routine that gets grids, derivatives and some params.

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)
grad_deriv	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	parameters for functional

Author

mguidon (01.2009)

Definition at line 179 of file xc_xbr_pbe_lda_hole_t_c_lr.F.

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xbr_pbe_lda_hole_tc_lr_lsd_eval()

subroutine, public xc_xbr_pbe_lda_hole_t_c_lr::xbr_pbe_lda_hole_tc_lr_lsd_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	grad_deriv,
		type(section_vals_type), pointer	params
	)

Intermediate routine that gets grids, derivatives and some params.

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)
grad_deriv	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	parameters for functional

Author

mguidon (01.2009)

Definition at line 436 of file xc_xbr_pbe_lda_hole_t_c_lr.F.

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