[Wien] Query Regarding f-Orbital Density Matrix Representation in DFT+U Calculations

[Peter Blaha]

The density matrices are given in the basis of complex spherical 
harmonics, running from m=-l ... l


Am 02.07.2026 um 12:47 schrieb Roopam Pandey:
> Dear All,
> 
> I am working on PrAlGe, which crystallizes in a body-centered tetragonal 
> structure. I intend to perform DFT+U calculations to explore possible 
> local and global energy minima by  manipulating case.dmatup/dn files to 
> initialize different occupations of the Pr 4f states.
> 
> While I understand that, for f orbitals, these files contain a 7 × 7 
> complex density matrix, I am unsure about the ordering of the basis 
> functions. Specifically:
> 
> 1. I would like to know whether the rows and columns correspond directly 
> to the spherical harmonic basis |(l,m)>, i.e., ((3,-3), (3,-2), ..., 
> (3,3)), or whether they are expressed in terms of real-spherical 
> harmonic such as (f_{xyz}), (f_{z^3}), etc. If yes for real- 
> sphercial harmonics, what will be the order of the f-orbitals?
> 
> 2. Additionally, is there a way to have the code write the |case.dmatup/ 
> dn| files explicitly in the (Y_{lm}) (spherical harmonic) basis instead 
> of the default representation?
> 
> I would greatly appreciate any clarification or suggestions.
> 
> 
> 
> 
> 
> 
> 
> /Thanks & Regards//,/
> /Roopam Pandey/
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /
> /"A fool thinks himself to be wise, but a wise man knows himself to be a 
> fool"/
> 
> _______________________________________________
> Wien mailing list
> Wien at unused
> https://unused/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------