xc_xalpha Module Reference

Calculate the local exchange functional. More...

Functions/Subroutines
subroutine, public	xalpha_info (lsd, reference, shortform, needs, max_deriv, xa_parameter, scaling)
	...
subroutine, public	xalpha_lda_eval (rho_set, deriv_set, order, xa_params, xa_parameter)
	...
subroutine, public	xalpha_lsd_eval (rho_set, deriv_set, order, xa_params, xa_parameter)
	...
subroutine, public	xalpha_fxc_eval (rho_a, rho_b, fxc_aa, fxc_bb, scale_x, eps_rho)
	...

Detailed Description

Calculate the local exchange functional.

Note

Order of derivatives is: LDA 0; 1; 2; 3; LSD 0; a b; aa bb; aaa bbb;

History

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

Author

JGH (17.02.2002)

Function/Subroutine Documentation

xalpha_info()

subroutine, public xc_xalpha::xalpha_info	(	logical, intent(in)	lsd,
		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,
		real(kind=dp), intent(in), optional	xa_parameter,
		real(kind=dp), intent(in), optional	scaling
	)

...

Parameters

lsd	...
reference	...
shortform	...
needs	...
max_deriv	...
xa_parameter	...
scaling	...

Definition at line 90 of file xc_xalpha.F.

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xalpha_lda_eval()

subroutine, public xc_xalpha::xalpha_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	xa_params,
		real(kind=dp), intent(in), optional	xa_parameter
	)

...

Parameters

rho_set	...
deriv_set	...
order	...
xa_params	...
xa_parameter	...

Definition at line 152 of file xc_xalpha.F.

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xalpha_lsd_eval()

subroutine, public xc_xalpha::xalpha_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	xa_params,
		real(kind=dp), intent(in), optional	xa_parameter
	)

...

Parameters

rho_set	...
deriv_set	...
order	...
xa_params	...
xa_parameter	...

Definition at line 222 of file xc_xalpha.F.

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xalpha_fxc_eval()

subroutine, public xc_xalpha::xalpha_fxc_eval	(	type(pw_r3d_rs_type), intent(in)	rho_a,
		type(pw_r3d_rs_type), intent(in)	rho_b,
		type(pw_r3d_rs_type), intent(inout)	fxc_aa,
		type(pw_r3d_rs_type), intent(inout)	fxc_bb,
		real(kind=dp), intent(in)	scale_x,
		real(kind=dp), intent(in)	eps_rho
	)

...

Parameters

rho_a	...
rho_b	...
fxc_aa	...
fxc_bb	...
scale_x	...
eps_rho	...

Definition at line 558 of file xc_xalpha.F.

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