LIBXC1: Difference between revisions
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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. | ||
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LIBXC1 and LIBXC2 can be either integers or strings. The possibilities are the | LIBXC1 and LIBXC2 can be either integers or strings. The possibilities are the following: | ||
*{{TAGDEF|LIBXC1}} and {{TAGDEF| | *Both {{TAGDEF|LIBXC1}} and {{TAGDEF|LIBXC2}} are used and correspond to the exchange (_X_) and correlation (_C_) functionals, respectively, or the reverse. | ||
* | *Only {{TAGDEF|LIBXC1}} is used and corresponds to an exchange (_X_) or exchange-correlation (_XC_) functional. | ||
* | * | ||
The available functionals are listed on the Libxc website<ref name="libxc"/>. | The available functionals are listed on the Libxc website<ref name="libxc"/>. | ||
Revision as of 15:53, 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. The possibilities are the following:
- Both LIBXC1 and LIBXC2 are used and correspond to the exchange (_X_) and correlation (_C_) functionals, respectively, or the reverse.
- Only LIBXC1 is used and corresponds to an exchange (_X_) or exchange-correlation (_XC_) functional.
The available functionals are listed on the Libxc website[3].
Related Tags and Sections
AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals