[DFTB-Plus-User] d orbital order {hh(4, 1) element for "subroutine dd" in lib_dftb/sk.F90}

Bálint Aradi aradi at uni-bremen.de
Fri Sep 23 08:14:07 CEST 2016

Dear Sharma,

> hh(4,1) matches exactly when L and M (directional cosines) are
> interchanged. I guess, this could be because of the order of the
> orbitals considered. Could you please correct me, if I am wrong?

We use real tesserals, and order them as -l, -l+1, ..., l-1, l.
(For example, for p-orbitals, the order would be accordingly py, pz, px).

I hope, this helps.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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