LIBXC1 Pn: Difference between revisions

Revision as of 13:10, 5 January 2022

Description: LIBXC1_Pn and LIBXC2_Pn, where n=1, 2, ... specifies the values of the parameters of functionals from Libxc.

The sum of the fraction of the exact exchange and LDA exchange is always 1.0, and it is not possible to set the amount of LDA exchange indepently. Examples: if AEXX=0.25, 1/4 of the exact exchange is used, and 3/4 of the LDA exchange is added. For AEXX=0.5, half of the exact exchange is used, and one half of the LDA exchange is added.

The amount of LDA correlation included in the hybrid functional can be specified through the ALDAC-tag.

The amount of gradient correction to the exchange and the correlation contributions can be set indepently, however (some popular hybride functionals for instance use only 0.8 of the gradient contribition to the exchange). The GGA flags AGGAX and AGGAC are only used if GGA is already selected (for LDA type calculations no gradient correction will be added regardless of values is used for AGGAX and AGGAC).

Related Tags and Sections

AEXX, AGGAX, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals

Examples that use this tag

Contents

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 {{TAGDEF|LIBXC1_Pn|[real]}}
-Description: {{TAG|LIBXC1_Pn}} and [[LIBXC1_Pn|LIBXC2_Pn]], where ''n=1, 2, ...''  specifies the values of the parameters of thegradient corrections to the correlation in a Hartree-Fock/DFT hybrid functional type calculation.
+Description: {{TAG|LIBXC1_Pn}} and [[LIBXC1_Pn|LIBXC2_Pn]], where ''n=1, 2, ...''  specifies the values of the parameters of functionals from Libxc.
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 The sum of the fraction of the exact exchange and LDA exchange is always 1.0, and it is not possible to set the amount of LDA exchange indepently. Examples: if {{TAG|AEXX}}=0.25, 1/4 of the exact exchange is used, and 3/4 of the LDA exchange is added. For {{TAG|AEXX}}=0.5, half of the exact exchange is used, and one half of the LDA exchange is added.