LOCALIZED BASIS: Difference between revisions
m (Kaltakm moved page DMFT BASIS to LOCALIZED BASIS) |
(Spell out cRPA in description; {{TAG|ALGO|value}} form for CRPA and 2E4W) |
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{{TAGDEF|LOCALIZED_BASIS|MLWF {{!}} BLOCH {{!}} LOCPROJ}} | {{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 | ||
Revision as of 09:17, 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