DMFT BASIS: Difference between revisions
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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}}, | ||
Latest revision as of 15:17, 6 February 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
DMFT_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 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