xc_perdew_zunger Module Reference

Calculate the Perdew-Zunger 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	pz_info (method, lsd, reference, shortform, needs, max_deriv)
	Return some info on the functionals.
subroutine, public	pz_lda_eval (method, rho_set, deriv_set, order, pz_params)
	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-Zunger correlation energy If no order argument is given, then the routine calculates just the energy.
subroutine, public	pz_lsd_eval (method, rho_set, deriv_set, order, pz_params)
	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-Zunger correlation energy If no order argument is given, then the routine calculates just the energy.

Detailed Description

Calculate the Perdew-Zunger 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

pz_info()

subroutine, public xc_perdew_zunger::pz_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 )

Return some info on the functionals.

Parameters

method	...
lsd	...
reference	CHARACTER(*), INTENT(OUT), OPTIONAL - full reference
shortform	CHARACTER(*), INTENT(OUT), OPTIONAL - short reference
needs	...
max_deriv	...

History

18-MAR-2002, TCH, working version

Definition at line 69 of file xc_perdew_zunger.F.

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pz_lda_eval()

subroutine, public xc_perdew_zunger::pz_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,
		type(section_vals_type), pointer	pz_params )

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-Zunger correlation energy If no order argument is given, then the routine calculates just the energy.

Parameters

method	...
rho_set	...
deriv_set	...
order	INTEGER, OPTIONAL - maximum order of derivatives to calculate order must lie between 0 and 3.
pz_params	input parameter (scaling)

History

01.2007 added scaling [Manuel Guidon]

Definition at line 134 of file xc_perdew_zunger.F.

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pz_lsd_eval()

subroutine, public xc_perdew_zunger::pz_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,
		type(section_vals_type), pointer	pz_params )

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-Zunger correlation energy If no order argument is given, then the routine calculates just the energy.

Parameters

method	...
rho_set	...
deriv_set	...
order	INTEGER, OPTIONAL - maximum order of derivatives to calculate order must lie between 0 and 3.
pz_params	input parameter (scaling)

History

01.2007 added scaling [Manuel Guidon]

Definition at line 260 of file xc_perdew_zunger.F.

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