LIBXC1: Difference between revisions

Revision as of 15:35, 20 December 2021

LIBXC1/LIBXC2 = [integer] or [string]

Description: LIBXC1 and LIBXC2 specify the functionals from the library of exchange-correlation functionals ^[1]^[2] that one wants to use.

LIBXC1 and LIBXC2 can be either integers or strings. Typically, LIBXC1 will be excnage The available functionals are listed on the Libxc website^[3].

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	{{TAGDEF\|LIBXC1\|[integer] or [string]}}		{{TAGDEF\|LIBXC1/LIBXC2\|[integer] or [string]}}

	Description: {{TAG\|LIBXC1}} and {{TAG\|LIBXC2}} specify the functionals from the library of exchange-correlation functionals {{cite\|marques:cpc:2012}}{{cite\|lehtola:sx:2018}} that one wants to use.		Description: {{TAG\|LIBXC1}} and {{TAG\|LIBXC2}} specify the functionals from the library of exchange-correlation functionals {{cite\|marques:cpc:2012}}{{cite\|lehtola:sx:2018}} that one wants to use.