LOCALIZED BASIS: Difference between revisions
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{{DISPLAYTITLE: | {{DISPLAYTITLE:LOCALIZED_BASIS}} | ||
{{TAGDEF| | {{TAGDEF|LOCALIZED_BASIS|MLWF {{!}} BLOCH {{!}} LOCPROJ}} | ||
Description: Specifies which basis is used for Coulomb matrix elements in | Description: Specifies which basis is used for Coulomb matrix elements in constrained random-phase approximation (cRPA) calculations. | ||
---- | ---- | ||
This tag is effective for {{TAG|ALGO}} | This tag is effective for {{TAG|ALGO|CRPA}}[R] and {{TAG|ALGO|2E4W}} and is ignored otherwise. | ||
The tag affects how {{TAG|NTARGET_STATES}} is interpreted. | The tag affects how {{TAG|NTARGET_STATES}} is interpreted. | ||
For instance | For instance | ||
LOCALIZED_BASIS = BLOCH | |||
NTARGET_STATES = 1 4 5 8 | NTARGET_STATES = 1 4 5 8 | ||
evaluates the Coulomb matrix elements in the Bloch basis for band 1, 4, 5 and 8. | evaluates the Coulomb matrix elements in the Bloch basis for band 1, 4, 5 and 8. | ||
In contrast, | In contrast, | ||
LOCALIZED_BASIS = MLWF | |||
NTARGET_STATES = 1 4 5 8 | NTARGET_STATES = 1 4 5 8 | ||
evaluates the Coulomb matrix elements in the [[LWANNIER90|Wannier basis]] for the states 1, 4, 5 and 8 defined in the {{FILE|INCAR}} file or read from the {{FILE|WANPROJ}} file. | evaluates the Coulomb matrix elements in the [[LWANNIER90|Wannier basis]] for the states 1, 4, 5 and 8 defined in the {{FILE|INCAR}} file or read from the {{FILE|WANPROJ}} file. | ||
== Related tags and articles == | |||
{{TAG|ALGO}}, | {{TAG|ALGO}}, | ||
{{TAG|NCRPA_BANDS}}, | {{TAG|NCRPA_BANDS}}, | ||
{{TAG|NTARGET_STATES}}, | {{TAG|NTARGET_STATES}}, | ||
{{TAG|LOCPROJ}} | {{TAG|LOCPROJ}}, | ||
{{FILE|VIJKL}}, | |||
{{FILE|UIJKL}}, | |||
{{FILE|VRijkl}}, | |||
{{FILE|URijkl}} | |||
{{sc| | {{sc|LOCALIZED_BASIS|Howto|Workflows that use this tag}} | ||
[[Category:Wannier functions]][[Category:Many-body perturbation theory]][[Category:Constrained-random-phase approximation]] | [[Category:Wannier functions]][[Category:Many-body perturbation theory]][[Category:Constrained-random-phase approximation]] | ||
Latest revision as of 09:57, 20 March 2026
LOCALIZED_BASIS = MLWF | BLOCH | LOCPROJ
Description: Specifies which basis is used for Coulomb matrix elements in constrained random-phase approximation (cRPA) calculations.
This tag is effective for ALGO = CRPA[R] and ALGO = 2E4W and is ignored otherwise.
The tag affects how NTARGET_STATES is interpreted.
For instance
LOCALIZED_BASIS = BLOCH NTARGET_STATES = 1 4 5 8
evaluates the Coulomb matrix elements in the Bloch basis for band 1, 4, 5 and 8.
In contrast,
LOCALIZED_BASIS = MLWF NTARGET_STATES = 1 4 5 8
evaluates the Coulomb matrix elements in the Wannier basis for the states 1, 4, 5 and 8 defined in the INCAR file or read from the WANPROJ file.
Related tags and articles
ALGO, NCRPA_BANDS, NTARGET_STATES, LOCPROJ, VIJKL, UIJKL, VRijkl, URijkl