LOCALIZED BASIS: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:LOCALIZED_BASIS}} | {{DISPLAYTITLE:LOCALIZED_BASIS}} | ||
{{TAGDEF| | {{TAGDEF|LOCALIZED_BASIS|MLWF {{!}} BLOCH {{!}} LOCPROJ}} | ||
Description: Specifies which basis is used for Coulomb matrix elements in CRPA calculations. | Description: Specifies which basis is used for Coulomb matrix elements in CRPA calculations. | ||
Revision as of 14:04, 17 March 2026
LOCALIZED_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.
Related tags and articles
ALGO, NCRPA_BANDS, NTARGET_STATES, LOCPROJ, VIJKL, UIJKL, VRijkl, URijkl