LRHFCALC: Difference between revisions

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{{TAGDEF|LRHFCALC|.TRUE. {{!}} .FALSE. |.FALSE.}}
{{TAGDEF|LRHFCALC|.TRUE. {{!}} .FALSE. |.FALSE.}}


Description: {{TAG|LRHFCALC}} selects a decomposition of the exchange functional for calculations with the [[:Category:Hybrid_functionals|range-separated hybrid RSHX functional]].
Description: Switch on the decomposition of the exchange functional for the [[Hybrid_functionals:_formalism#Error_function_screening_with_long-range_Hartree-Fock_exchange|range-separated hybrid RSHXLDA or RSHXPBE functionals]].
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If {{TAG|LRHFCALC}}=.TRUE. the exchange operator is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock parts for calculations with the range-separated hybrid RSHX functional.{{cite|gerber:cpl:2005}}{{cite|gerber:jcp:2007}} The screening parameter is specified by means of the {{TAG|HFSCREEN}} tag.
If {{TAG|LRHFCALC}}=.TRUE. the exchange functional is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock for calculations with the range-separated hybrid RSHXLDA or RSHXPBE functionals.{{cite|iikura:jcp:2001}}{{cite|gerber:cpl:2005}}{{cite|gerber:jcp:2007}} The screening parameter is specified by means of the {{TAG|HFSCREEN}} tag.


The setting of the RSHXLDA and RSHXPBE functionals is shown on the [[list_of_hybrid_functionals|page listing the hybrid functionals]].
{{NB|mind|
{{NB|mind|
*By default, {{TAG|AEXX}}{{=}}1 for the RSHX functional, but {{TAG|AEXX}} can be set to another value.
*If {{TAG|LRHFCALC}}{{=}}.TRUE., then {{TAG|LHFCALC}}{{=}}.TRUE. is automatically set.
*Only LDA or PBE can be used for the short-range density functional part.}}
*If {{TAG|LRHFCALC}}{{=}}.TRUE., then {{TAG|AEXX}}{{=}}1 is automatically set, but {{TAG|AEXX}} can be set to another value.}}


== Related tags and articles ==
== Related tags and articles ==
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{{TAG|AEXX}},
{{TAG|AEXX}},
{{TAG|LTHOMAS}},
{{TAG|LTHOMAS}},
[[list_of_hybrid_functionals|list_of_hybrid_functionals]]
[[list_of_hybrid_functionals|list of hybrid functionals]],
[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]]


{{sc|LRHFCALC|Examples|Examples that use this tag}}
{{sc|LRHFCALC|Examples|Examples that use this tag}}

Latest revision as of 05:39, 20 October 2023

LRHFCALC = .TRUE. | .FALSE.
Default: LRHFCALC = .FALSE. 

Description: Switch on the decomposition of the exchange functional for the range-separated hybrid RSHXLDA or RSHXPBE functionals.


If LRHFCALC=.TRUE. the exchange functional is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock for calculations with the range-separated hybrid RSHXLDA or RSHXPBE functionals.[1][2][3] The screening parameter is specified by means of the HFSCREEN tag.

The setting of the RSHXLDA and RSHXPBE functionals is shown on the page listing the hybrid functionals.

Mind:

Related tags and articles

LHFCALC, HFSCREEN, AEXX, LTHOMAS, list of hybrid functionals, Hybrid functionals: formalism

Examples that use this tag