LOCALIZED BASIS: Difference between revisions

Revision as of 14:04, 17 March 2026

DMFT_BASIS = MLWF | BLOCH | LOCPROJ

Description: Specifies which basis is used for Coulomb matrix elements in 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.

@@ Line 1: / Line 1: @@
-{{DISPLAYTITLE:DMFT_BASIS}}
+{{DISPLAYTITLE:LOCALIZED_BASIS}}
 {{TAGDEF|DMFT_BASIS|MLWF {{!}} BLOCH {{!}} LOCPROJ}}
@@ Line 8: / Line 8: @@
 The tag affects how {{TAG|NTARGET_STATES}} is interpreted.
 For instance
-  DMFT_BASIS = BLOCH
+  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,
-  DMFT_BASIS = MLWF
+  LOCALIZED_BASIS = MLWF
   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.
@@ Line 27: / Line 27: @@
 {{FILE|URijkl}}
-{{sc|DMFT_BASIS|Examples|Examples that use this tag}}
+{{sc|LOCALIZED_BASIS|Examples|Examples that use this tag}}
 ----
 [[Category:Wannier functions]][[Category:Many-body perturbation theory]][[Category:Constrained-random-phase approximation]]