AGGAX: Difference between revisions

Latest revision as of 17:25, 14 February 2024

AGGAX = [real]

Default: AGGAX	= 1.0-AEXX	if LHFCALC=.TRUE.
	= 1.0	if LHFCALC=.FALSE.

Description: AGGAX is a parameter that multiplies the gradient correction in the GGA exchange functional.

AGGAX can be used as the fraction of gradient correction in the GGA exchange in a Hartree-Fock/GGA hybrid functional.

Important: AGGAX can be used only if LHFCALC=.TRUE.

Mind:

AGGAX is implemented for all functionals listed at GGA except AM05.
AGGAX is implemented for the functionals from Libxc (see LIBXC1 for details).

Related tags and articles

AEXX, ALDAX, ALDAC, AGGAC, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism

Examples that use this tag

@@ Line 1: / Line 1: @@
-{{TAGDEF|AGGAX|[real]|1.0-{{TAG|AEXX}}}}
+{{TAGDEF|AGGAX|[real]}}
+{{DEF|AGGAX|1.0-{{TAG|AEXX}} | if {{TAG|LHFCALC}}{{=}}.TRUE. | 1.0 | if {{TAG|LHFCALC}}{{=}}.FALSE.}}
-Description: {{TAG|AGGAX}} specifies the fraction of gradient corrections to the exchange in a Hartree-Fock/DFT hybrid functional type calculation.
+Description: {{TAG|AGGAX}} is a parameter that multiplies the gradient correction in the GGA exchange functional.
 ----
-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 independently. 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.
+{{TAG|AGGAX}} can be used as the fraction of gradient correction in the GGA exchange in a Hartree-Fock/GGA hybrid functional.
+{{NB|important|{{TAG|AGGAX}} can be used only if {{TAG|LHFCALC}}{{=}}.TRUE.}}
-The amount of LDA correlation included in the hybrid functional can be specified through the {{TAG|ALDAC}}-tag.
+{{NB|mind|
+*{{TAG|AGGAX}} is implemented for all functionals listed at {{TAG|GGA}} except AM05.
-The amount of gradient correction to the exchange and the correlation contributions can be set indepently, however (some [[list_of_hybrid_functionals|popular hybride functionals]] for instance use only 0.8 of the gradient contribition to the exchange). The GGA flags {{TAG|AGGAX}} and {{TAG|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 {{TAG|AGGAX}} and {{TAG|AGGAC}}).
+*{{TAG|AGGAX}} is implemented for the functionals from Libxc (see {{TAG|LIBXC1}} for details).
+}}
 == Related tags and articles ==
 {{TAG|AEXX}},
+{{TAG|ALDAX}},
+{{TAG|ALDAC}},
 {{TAG|AGGAC}},
-{{TAG|ALDAC}},
+{{TAG|AMGGAX}},
+{{TAG|AMGGAC}},
 {{TAG|LHFCALC}},
-[[list_of_hybrid_functionals|List of hybrid functionals]]
+[[list_of_hybrid_functionals|List of hybrid functionals]],
+[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]]
 {{sc|AGGAX|Examples|Examples that use this tag}}