xc_tpss Module Reference

Calculates the tpss functional. More...

Functions/Subroutines
subroutine, public	tpss_lda_info (tpss_params, reference, shortform, needs, max_deriv)
	return various information on the functional
subroutine, public	tpss_lda_eval (rho_set, deriv_set, grad_deriv, tpss_params)
	evaluates the tpss functional in the spin unpolarized (lda) case

Detailed Description

Calculates the tpss functional.

Note

The derivation of the formulaes is lengthly, and not fully trivial, so I have put it in doc/tpss.mw

History

05.2004 created

Author

fawzi

Function/Subroutine Documentation

tpss_lda_info()

subroutine, public xc_tpss::tpss_lda_info	(	type(section_vals_type), pointer	tpss_params,
		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

tpss_params	...
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	the highest derivative available

Author

fawzi

Definition at line 59 of file xc_tpss.F.

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tpss_lda_eval()

subroutine, public xc_tpss::tpss_lda_eval	(	type(xc_rho_set_type), intent(in)	rho_set,
		type(xc_derivative_set_type), intent(in)	deriv_set,
		integer, intent(in)	grad_deriv,
		type(section_vals_type), pointer	tpss_params )

evaluates the tpss functional in the spin unpolarized (lda) case

Parameters

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	degree of the derivative that should be evaluated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated
tpss_params	...

Author

fawzi

Definition at line 108 of file xc_tpss.F.

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