xc_vwn Module Reference

Calculate the LDA functional according to Vosk, Wilk and Nusair Literature: S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980). More...

Functions/Subroutines
subroutine, public	vwn_lda_info (reference, shortform, needs, max_deriv)
	...
subroutine, public	vwn_lsd_info (reference, shortform, needs, max_deriv)
	...
subroutine, public	vwn_lda_eval (rho_set, deriv_set, order, vwn_params)
	...
subroutine, public	vwn_lsd_eval (rho_set, deriv_set, order, vwn_params)
	...

Detailed Description

Calculate the LDA functional according to Vosk, Wilk and Nusair Literature: S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980).

Note

Order of derivatives is: LDA 0; 1; 2; 3;

History

JGH (26.02.2003) : OpenMP enabled fawzi (04.2004) : adapted to the new xc interface MG 01.2007 : added scaling MG 01.2007 : bug fix in vwn_lda_xx

Author

JGH (26.02.2002)

Function/Subroutine Documentation

vwn_lda_info()

subroutine, public xc_vwn::vwn_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 )

...

Parameters

reference	...
shortform	...
needs	...
max_deriv	...

Definition at line 114 of file xc_vwn.F.

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vwn_lsd_info()

subroutine, public xc_vwn::vwn_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 )

...

Parameters

reference	...
shortform	...
needs	...
max_deriv	...

Definition at line 140 of file xc_vwn.F.

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vwn_lda_eval()

subroutine, public xc_vwn::vwn_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	vwn_params )

...

Parameters

rho_set	...
deriv_set	...
order	...
vwn_params	...

Definition at line 166 of file xc_vwn.F.

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vwn_lsd_eval()

subroutine, public xc_vwn::vwn_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	vwn_params )

...

Parameters

rho_set	...
deriv_set	...
order	...
vwn_params	...

Definition at line 467 of file xc_vwn.F.

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