xc_xbecke88_long_range Module Reference

calculates the longrange part of Becke 88 exchange functional More...

Functions/Subroutines
subroutine, public	xb88_lr_lda_info (reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	xb88_lr_lsd_info (reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	xb88_lr_lda_eval (rho_set, deriv_set, grad_deriv, xb88_lr_params)
	evaluates the becke 88 longrange exchange functional for lda More...
subroutine, public	xb88_lr_lsd_eval (rho_set, deriv_set, grad_deriv, xb88_lr_params)
	evaluates the becke 88 longrange exchange functional for lsd More...

Detailed Description

calculates the longrange part of Becke 88 exchange functional

History

01.2008 created [mguidon]

Author

Manuel Guidon

Function/Subroutine Documentation

xb88_lr_lda_info()

subroutine, public xc_xbecke88_long_range::xb88_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	...

History

01.2008 created [mguidon]

Author

Manuel Guidon

Definition at line 59 of file xc_xbecke88_long_range.F.

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xb88_lr_lsd_info()

subroutine, public xc_xbecke88_long_range::xb88_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	...

History

01.2008 created [mguidon]

Author

Manuel Guidon

Definition at line 89 of file xc_xbecke88_long_range.F.

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xb88_lr_lda_eval()

subroutine, public xc_xbecke88_long_range::xb88_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	xb88_lr_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_params	input parameters (scaling)

History

01.2008 created [mguidon]

Author

Manuel Guidon

Definition at line 122 of file xc_xbecke88_long_range.F.

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xb88_lr_lsd_eval()

subroutine, public xc_xbecke88_long_range::xb88_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	xb88_lr_params
	)

evaluates the becke 88 longrange exchange functional for lsd

Parameters

rho_set	...
deriv_set	...
grad_deriv	...
xb88_lr_params	...

History

01.2008 created [mguidon]

Author

Manuel Guidon

Definition at line 837 of file xc_xbecke88_long_range.F.

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