LFOCKACE: Difference between revisions

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{{DEF|LFOCKACE|.TRUE.|for VASP.6|N/A|for VASP.5.X and older}}
{{DEF|LFOCKACE|.TRUE.|for VASP.6|N/A|for VASP.5.X and older}}


Description: {{TAG|LFOCKACE}} determines whether the Adaptively Compressed Exchange Operator is used.{{cite|linlin:jctc:2016}}
Description: {{TAG|LFOCKACE}} determines whether the Adaptively Compressed Exchange Operator is used.{{cite|linlin:jctc:2016}}  
 
*N.B.:Available for CPU and OpenACC version of VASP.6 when compiled with [[Precompiler flags|-Dfock_dblbuf]].
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For {{TAG|LFOCKACE}}=.TRUE. the Cholesky decomposition <math>X=LL^\dagger</math> of the Fock exchange matrix <math>X_{ij} = \langle \tilde\psi_i \mid \tilde V_X \mid \tilde\psi_j \rangle </math> is calculated and the adaptively compressed exchange operator <math>\tilde V_{ACE} = -\sum_i \mid \tilde X_i \rangle \langle \tilde X_i \mid </math> is used for the action of the Fock exchange on the pseudo orbitals. This method can be used for [[:Category:Hybrid functionals|hybrid functionals]] in combination with the Davidson algorithm ({{TAGBL|ALGO}}=Normal) to save a factor of <math>\approx 3</math> in computation time. 
For {{TAG|LFOCKACE}}=.FALSE. the conventional orbital representation is used.
Note: it is good scientific practice to cite the original publication (Ref. {{cite|linlin:jctc:2016}}) if you use this feature. The feature is used by default, if the Davidson algorithm ({{TAG|ALGO}} = Normal) is used; ACE is not used for {{TAG|ALGO}} = Damped or {{TAG|ALGO}} = All. 


== Related Tags and Sections ==
== Related tags and articles ==
{{TAG|AEXX}},
{{TAG|AEXX}},
{{TAG|AEXX}},
{{TAG|AEXX}},
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{{TAG|AGGAC}},
{{TAG|AGGAC}},
{{TAG|LHFCALC}},
{{TAG|LHFCALC}},
[[Hartree-Fock_and_HF/DFT_hybrid_functionals|hybrid functionals]],
[[list_of_hybrid_functionals|List of hybrid functionals]],
[[specific_hybrid_functionals|settings for specific hybrid functionals]]
[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]]


{{sc|LHFCALC|Examples|Examples that use this tag}}
{{sc|LHFCALC|Examples|Examples that use this tag}}
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[[Category:INCAR]][[Category:XC Functionals]][[Category:Hybrids]][[Category:VASP6]]
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]]

Latest revision as of 06:30, 21 February 2024

LFOCKACE = .TRUE. | .FALSE.
Default: LFOCKACE = .TRUE. 

Default: LFOCKACE = .TRUE. for VASP.6
= N/A for VASP.5.X and older

Description: LFOCKACE determines whether the Adaptively Compressed Exchange Operator is used.[1]

  • N.B.:Available for CPU and OpenACC version of VASP.6 when compiled with -Dfock_dblbuf.

For LFOCKACE=.TRUE. the Cholesky decomposition of the Fock exchange matrix is calculated and the adaptively compressed exchange operator is used for the action of the Fock exchange on the pseudo orbitals. This method can be used for hybrid functionals in combination with the Davidson algorithm (ALGO=Normal) to save a factor of in computation time.

For LFOCKACE=.FALSE. the conventional orbital representation is used.

Note: it is good scientific practice to cite the original publication (Ref. [1]) if you use this feature. The feature is used by default, if the Davidson algorithm (ALGO = Normal) is used; ACE is not used for ALGO = Damped or ALGO = All.

Related tags and articles

AEXX, AEXX, AGGAX, AGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism

Examples that use this tag

References