xc_xbecke88 Module Reference

calculates the Becke 88 exchange functional More...

Functions/Subroutines
subroutine, public	xb88_lda_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	xb88_lsd_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	xb88_lda_eval (rho_set, deriv_set, grad_deriv, xb88_params)
	evaluates the becke 88 exchange functional for lda
subroutine, public	xb88_lsd_eval (rho_set, deriv_set, grad_deriv, xb88_params)
	evaluates the becke 88 exchange functional for lsd

Detailed Description

calculates the Becke 88 exchange functional

History

11.2003 created [fawzi]

Author

fawzi

Function/Subroutine Documentation

xb88_lda_info()

subroutine, public xc_xbecke88::xb88_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	...

History

11.2003 created [fawzi]

Author

fawzi

Definition at line 58 of file xc_xbecke88.F.

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xb88_lsd_info()

subroutine, public xc_xbecke88::xb88_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	...

History

11.2003 created [fawzi]

Author

fawzi

Definition at line 89 of file xc_xbecke88.F.

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xb88_lda_eval()

subroutine, public xc_xbecke88::xb88_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	xb88_params
	)

evaluates the becke 88 exchange functional for lda

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
xb88_params	input parameters (scaling)

History

11.2003 created [fawzi] 01.2007 added scaling [Manuel Guidon]

Author

fawzi

Definition at line 123 of file xc_xbecke88.F.

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xb88_lsd_eval()

subroutine, public xc_xbecke88::xb88_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	xb88_params
	)

evaluates the becke 88 exchange functional for lsd

Parameters

rho_set	...
deriv_set	...
grad_deriv	...
xb88_params	...

History

11.2003 created [fawzi] 01.2007 added scaling [Manuel Guidon]

Author

fawzi

Definition at line 636 of file xc_xbecke88.F.

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