xc_perdew_wang Module Reference

Calculate the Perdew-Wang correlation potential and energy density and ist derivatives with respect to the spin-up and spin-down densities up to 3rd order. More...

Functions/Subroutines
subroutine, public	perdew_wang_info (method, lsd, reference, shortform, needs, max_deriv, scale)
	Return some info on the functionals.
subroutine, public	perdew_wang_lda_eval (method, rho_set, deriv_set, order, scale)
	Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LDA version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy.
subroutine, public	perdew_wang_lsd_eval (method, rho_set, deriv_set, order, scale)
	Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LSD version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy.
subroutine, public	perdew_wang_fxc_calc (rho_a, rho_b, fxc_aa, fxc_ab, fxc_bb, scalec, eps_rho)
	...

Detailed Description

Calculate the Perdew-Wang correlation potential and energy density and ist derivatives with respect to the spin-up and spin-down densities up to 3rd order.

History

18-MAR-2002, TCH, working version fawzi (04.2004) : adapted to the new xc interface

See also

functionals_utilities

Function/Subroutine Documentation

perdew_wang_info()

subroutine, public xc_perdew_wang::perdew_wang_info	(	integer, intent(in)	method,
		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)	scale
	)

Return some info on the functionals.

Parameters

method	...
lsd	...
reference	full reference
shortform	short reference
needs	...
max_deriv	...
scale	...

Definition at line 66 of file xc_perdew_wang.F.

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perdew_wang_lda_eval()

subroutine, public xc_perdew_wang::perdew_wang_lda_eval	(	integer, intent(in)	method,
		type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	order,
		real(kind=dp), intent(in)	scale
	)

Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LDA version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy.

Parameters

method	...
rho_set	...
deriv_set	...
order	order of derivatives to calculate order must lie between -3 and 3. If it is negative then only that order will be calculated, otherwise all derivatives up to that order will be calculated.
scale	...

Definition at line 208 of file xc_perdew_wang.F.

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perdew_wang_lsd_eval()

subroutine, public xc_perdew_wang::perdew_wang_lsd_eval	(	integer, intent(in)	method,
		type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in), optional	order,
		real(kind=dp), intent(in)	scale
	)

Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LSD version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy.

Parameters

method	...
rho_set	...
deriv_set	...
order	order of derivatives to calculate order must lie between -3 and 3. If it is negative then only that order will be calculated, otherwise all derivatives up to that order will be calculated.
scale	...

Definition at line 339 of file xc_perdew_wang.F.

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perdew_wang_fxc_calc()

subroutine, public xc_perdew_wang::perdew_wang_fxc_calc	(	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_ab,
		type(pw_r3d_rs_type), intent(inout)	fxc_bb,
		real(kind=dp), intent(in)	scalec,
		real(kind=dp), intent(in)	eps_rho
	)

...

Parameters

rho_a	...
rho_b	...
fxc_aa	...
fxc_ab	...
fxc_bb	...
scalec	...
eps_rho	...

Definition at line 500 of file xc_perdew_wang.F.

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