xc_hcth Module Reference

calculate the Hamprecht, Cohen, Tozer, and Handy (HCTH) exchange functional More...

Functions/Subroutines
subroutine, public	hcth_lda_info (iparset, reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	hcth_lda_eval (iparset, rho_set, deriv_set, grad_deriv)
	evaluates the hcth functional for lda

Detailed Description

calculate the Hamprecht, Cohen, Tozer, and Handy (HCTH) exchange functional

Author

fawzi

Function/Subroutine Documentation

hcth_lda_info()

subroutine, public xc_hcth::hcth_lda_info	(	integer, intent(in)	iparset,
		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 functional

Parameters

iparset	...
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 48 of file xc_hcth.F.

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hcth_lda_eval()

subroutine, public xc_hcth::hcth_lda_eval	(	integer, intent(in)	iparset,
		type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	grad_deriv )

evaluates the hcth functional for lda

Parameters

iparset	the parameter set that should be used (93,120,147,407)
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)
grad_deriv	maximum degree of the derivative that should be evaluated

Author

fawzi

Definition at line 115 of file xc_hcth.F.

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