xc_exchange_gga Module Reference

Calculate several different exchange energy functionals with a GGA form. More...

Functions/Subroutines
subroutine, public	xgga_info (functional, lsd, reference, shortform, needs, max_deriv)
	return various information on the xgga functionals
subroutine, public	xgga_eval (functional, lsd, rho_set, deriv_set, order)
	evaluates different exchange gga

Detailed Description

Calculate several different exchange energy functionals with a GGA form.

History

JGH (26.02.2003) : OpenMP enabled fawzi (04.2004) : adapted to the new xc interface

Author

JGH (27.02.2002)

Function/Subroutine Documentation

xgga_info()

subroutine, public xc_exchange_gga::xgga_info	(	integer, intent(in)	functional,
		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 various information on the xgga functionals

Parameters

functional	integer selecting the xgga functional, it should be one of the constants defined in this module: xgga_b88, xgga_pw86,...
lsd	a logical that specifies if you are asking about the lsd or lda version of the functional
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	...

Author

fawzi

Definition at line 77 of file xc_exchange_gga.F.

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xgga_eval()

subroutine, public xc_exchange_gga::xgga_eval	(	integer, intent(in)	functional,
		logical, intent(in)	lsd,
		type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	order
	)

evaluates different exchange gga

Parameters

functional	integer to select the functional that should be evaluated
lsd	if the lsd version of the functional should be used
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)
order	...

Author

fawzi

Definition at line 159 of file xc_exchange_gga.F.

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