LRHFCALC: Difference between revisions

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:

If LRHFCALC=.TRUE., then LHFCALC=.TRUE. is automatically set.
If LRHFCALC=.TRUE., then AEXX=1 is automatically set, but AEXX can be set to another value.

@@ Line 1: / Line 1: @@
 {{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]].
 ----
-If {{TAG|LRHFCALC}}=.TRUE. the exchange operator is decomposed into short-range (density functional) and long-range (Hartee-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|
-*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 ==
@@ Line 14: / Line 15: @@
 {{TAG|AEXX}},
 {{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}}