xc_lyp Module Reference

calculates the lyp correlation functional More...

Functions/Subroutines
subroutine, public	lyp_lda_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	lyp_lsd_info (reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	lyp_lda_eval (rho_set, deriv_set, grad_deriv, lyp_params)
	evaluates the lyp correlation functional for lda
subroutine, public	lyp_lsd_eval (rho_set, deriv_set, grad_deriv, lyp_params)
	evaluates the becke 88 exchange functional for lsd

Detailed Description

calculates the lyp correlation functional

History

11.2003 created [fawzi]

Author

fawzi

Function/Subroutine Documentation

lyp_lda_info()

subroutine, public xc_lyp::lyp_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_lyp.F.

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lyp_lsd_info()

subroutine, public xc_lyp::lyp_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_lyp.F.

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lyp_lda_eval()

subroutine, public xc_lyp::lyp_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	lyp_params )

evaluates the lyp correlation 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	maximum degree of the derivative that should be evaluated
lyp_params	input parameters (scaling)

History

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

Author

fawzi

Definition at line 121 of file xc_lyp.F.

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lyp_lsd_eval()

subroutine, public xc_lyp::lyp_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	lyp_params )

evaluates the becke 88 exchange functional for lsd

Parameters

rho_set	...
deriv_set	...
grad_deriv	...
lyp_params	input parameter (scaling)

History

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

Author

fawzi

Definition at line 540 of file xc_lyp.F.

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