xc_xbecke88_lr_adiabatic Module Reference

Calculates the density_scaled BECKE88 long-range functional when used in adiabatic hybrids. The energy is given as. More...

Functions/Subroutines
subroutine, public	xb88_lr_adiabatic_lda_info (reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	xb88_lr_adiabatic_lsd_info (reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	xb88_lr_adiabatic_lda_eval (rho_set, deriv_set, grad_deriv, xb88_lr_ad_params)
	evaluates the becke 88 longrange exchange functional for lda More...
subroutine, public	xb88_lr_adiabatic_lsd_eval (rho_set, deriv_set, grad_deriv, xb88_lr_ad_params)
	evaluates the becke 88 longrange exchange functional for lsd More...

Detailed Description

Calculates the density_scaled BECKE88 long-range functional when used in adiabatic hybrids. The energy is given as.

Ec = 2*lambda*Ex(rho/lambda) + lambda^2*d/dlambda(Ex(rho/lambda)),

where rho/lambda is the scaled density

History

01.2008 created [mguidon]

Author

Manuel Guidon

Function/Subroutine Documentation

xb88_lr_adiabatic_lda_info()

subroutine, public xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_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

01.2008 created [mguidon]

Author

Manuel Guidon

Definition at line 66 of file xc_xbecke88_lr_adiabatic.F.

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xb88_lr_adiabatic_lsd_info()

subroutine, public xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_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

01.2008 created [mguidon]

Author

Manuel Guidon

Definition at line 96 of file xc_xbecke88_lr_adiabatic.F.

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xb88_lr_adiabatic_lda_eval()

subroutine, public xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_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_lr_ad_params
	)

evaluates the becke 88 longrange 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_lr_ad_params	input parameters (scaling)

History

01.2008 created [mguidon]

Author

Manuel Guidon

Definition at line 129 of file xc_xbecke88_lr_adiabatic.F.

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xb88_lr_adiabatic_lsd_eval()

subroutine, public xc_xbecke88_lr_adiabatic::xb88_lr_adiabatic_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_lr_ad_params
	)

evaluates the becke 88 longrange exchange functional for lsd

Parameters

rho_set	...
deriv_set	...
grad_deriv	...
xb88_lr_ad_params	...

History

01.2008 created [mguidon]

Author

Manuel Guidon

Definition at line 2849 of file xc_xbecke88_lr_adiabatic.F.

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