LIBXC1: Difference between revisions

Revision as of 14:46, 20 December 2021

LIBXC1/LIBXC2 = [integer] or [string]

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

LIBXC1 and LIBXC2 can be either integers (e.g, 101 for PBE exchange) or strings (e.g., GGA_X_PBE). The list

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

	Description: {{TAG\|LIBXC1/LIBXC2}} specify the functionals from the library of exchange-correlation functionals <ref name="lehtola:sx:18"/> that one wants to use.		Description: {{TAG\|LIBXC1/LIBXC2}} specify the functionals from the library of exchange-correlation functionals <ref name="lehtola:sx:18"/> that one wants to use.