[DFTB-Plus-User] Size of Slater-Koster tables

[Bálint Aradi]

Dear Maxime,

On 3/11/20 1:36 PM, Maxime Van den Bossche via DFTB-Plus-User wrote:
> Hello again -- just a quick bump of the question below;
> it would be great if someone could clarify what's the
> precise behaviour of DFTB+ with regards to nGridPoints.
> There's no bug or problem, I just want to understand :).

As documented in

http://www.dftb.org/fileadmin/DFTB/public/misc/slakoformat.pdf

DFTB+ reads the SK-integral values from lines (both bounds inclusive):

4 -> nGridPoints + 3 (homo-nuclear, simple format)
5 -> nGridPoints + 4 (homo-nuclear, extended format)
3 -> nGridPoints + 2 (hetero-nuclear, simple format)
4 -> nGridPoints + 3 (hetero-nuclear, extended format)

The first line of each interval corresponds to the distance gridDist,
every further line is gridDist farther apart.

Some tables are longer due to historical reasons (people generating
SK-files manually not understanding the details of the horrible
SK-format...). Those extra lines are ignored by DFTB+.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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