AGGAC: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Tag: Manual revert
 
(12 intermediate revisions by the same user not shown)
Line 1: Line 1:
{{TAGDEF|AGGAC|[real]|1.0 if {{TAG|AEXX}}<math>\neq</math>1.0 or 0.0 if {{TAG|LHFCALC}}<math>=</math>.TRUE. and {{TAG|AEXX}}<math>=</math>1.0}}
{{TAGDEF|AGGAC|[real]}}
{{DEF|AGGAC|1.0 | if {{TAG|LHFCALC}}<math>=</math>.FALSE. or {{TAG|AEXX}}<math>\neq</math>1.0 | 0.0 | if {{TAG|LHFCALC}}<math>=</math>.TRUE. and {{TAG|AEXX}}<math>=</math>1.0}}


Description: {{TAG|AGGAC}} is a parameter that multiplies the gradient correction in the GGA correlation.
Description: {{TAG|AGGAC}} is a parameter that multiplies the gradient correction in the GGA correlation functional.
----
----
{{TAG|AGGAC}} can be used as the fraction of gradient correction in the GGA correlation in a Hartree-Fock/GGA hybrid functional.  
{{TAG|AGGAC}} can be used as the fraction of gradient correction in the GGA correlation in a Hartree-Fock/DFT hybrid functional.  
{{NB|mind|
*{{TAG|AGGAC}} is implemented for all functionals listed at {{TAG|GGA}} except AM05.
*{{TAG|AGGAC}} is implemented for the functionals from Libxc (see {{TAG|LIBXC1}} for details).
}}


== Related tags and articles ==
== Related tags and articles ==
Line 13: Line 18:
{{TAG|AMGGAC}},
{{TAG|AMGGAC}},
{{TAG|LHFCALC}},
{{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|AGGAC|Examples|Examples that use this tag}}
{{sc|AGGAC|Examples|Examples that use this tag}}

Latest revision as of 11:12, 7 February 2024

AGGAC = [real] 

Default: AGGAC = 1.0 if LHFCALC.FALSE. or AEXX1.0
= 0.0 if LHFCALC.TRUE. and AEXX1.0

Description: AGGAC is a parameter that multiplies the gradient correction in the GGA correlation functional.


AGGAC can be used as the fraction of gradient correction in the GGA correlation in a Hartree-Fock/DFT hybrid functional.

Mind:
  • AGGAC is implemented for all functionals listed at GGA except AM05.
  • AGGAC is implemented for the functionals from Libxc (see LIBXC1 for details).

Related tags and articles

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

Examples that use this tag