LOCALIZED BASIS: Difference between revisions
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[[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