xc_xbeef Module Reference

calculates the Exchange contribution in the BEEF-vdW functional More...

Functions/Subroutines
subroutine, public	xbeef_lda_info (reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	xbeef_lsd_info (reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	xbeef_lda_eval (rho_set, deriv_set, grad_deriv, xbeef_params)
	evaluates the beef exchange functional for lda More...
subroutine, public	xbeef_lsd_eval (rho_set, deriv_set, grad_deriv, xbeef_params)
	evaluates the beef 88 exchange functional for lsd More...

Detailed Description

calculates the Exchange contribution in the BEEF-vdW functional

History

02.2014 created based on xc_xbecke88.F [rkoitz]

Author

rkoitz

Function/Subroutine Documentation

xbeef_lda_info()

subroutine, public xc_xbeef::xbeef_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

02.2014 created

Author

rkoitz

Definition at line 72 of file xc_xbeef.F.

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xbeef_lsd_info()

subroutine, public xc_xbeef::xbeef_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

02.2014 created

Author

rkoitz

Definition at line 103 of file xc_xbeef.F.

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xbeef_lda_eval()

subroutine, public xc_xbeef::xbeef_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	xbeef_params
	)

evaluates the beef 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
xbeef_params	input parameters (scaling)

History

02.2014 created

Author

rkoitz

Definition at line 136 of file xc_xbeef.F.

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xbeef_lsd_eval()

subroutine, public xc_xbeef::xbeef_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	xbeef_params
	)

evaluates the beef 88 exchange functional for lsd

Parameters

rho_set	...
deriv_set	...
grad_deriv	...
xbeef_params	...

History

2/2014 rkoitz [created based on Becke 88]

Author

rkoitz

Definition at line 310 of file xc_xbeef.F.

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