xc_xwpbe Module Reference

Calculates short range exchange part for wPBE functional and averaged PBE exchange-hole functional (omega = 0.0 ) More...

Functions/Subroutines
subroutine, public	xwpbe_lda_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	xwpbe_lda_eval (rho_set, deriv_set, order, xwpbe_params)
	evaluates the screened hole averaged PBE exchange functional for lda
subroutine, public	xwpbe_lsd_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	xwpbe_lsd_eval (rho_set, deriv_set, order, xwpbe_params)
	evaluates the screened hole averaged PBE exchange functional for lsd

Detailed Description

Calculates short range exchange part for wPBE functional and averaged PBE exchange-hole functional (omega = 0.0 )

History

Manuel Guidon (05.2007) : initial version

Author

Manuel Guidon (05.2007)

Function/Subroutine Documentation

xwpbe_lda_info()

subroutine, public xc_xwpbe::xwpbe_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

05.2007 created [Manuel Guidon]

Author

Manuel Guidon

Definition at line 112 of file xc_xwpbe.F.

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xwpbe_lda_eval()

subroutine, public xc_xwpbe::xwpbe_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	xwpbe_params
	)

evaluates the screened hole averaged PBE 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)
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
xwpbe_params	input parameters (scaling,omega)

History

05.2007 created [Manuel Guidon]

Author

Manuel Guidon

Note

The current version provides code for derivatives up to second order. Using the maple sheet in cp2k/doc it is straightforward to produce routines for higher derivatives.

Definition at line 149 of file xc_xwpbe.F.

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xwpbe_lsd_info()

subroutine, public xc_xwpbe::xwpbe_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

05.2007 created [Manuel Guidon]

Author

Manuel Guidon

Definition at line 5219 of file xc_xwpbe.F.

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xwpbe_lsd_eval()

subroutine, public xc_xwpbe::xwpbe_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	xwpbe_params
	)

evaluates the screened hole averaged PBE exchange functional for lsd

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
xwpbe_params	input parameters (scaling,omega)

History

05.2007 created [Manuel Guidon]

Author

Manuel Guidon

Note

The current version provides code for derivatives up to second order. Using the maple sheet in cp2k/doc it is straightforward to produce routines for higher derivatives.

Definition at line 5254 of file xc_xwpbe.F.

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