[Wien] definitions for p-orbitals

[Peter Blaha]

Hi,
the comment in xspl.F is wrong. It calculates partial charges in an lm 
basis, no linear combinations to obtain "real" px,py orbitals.

This "XDOS" is used only for telnes calculations and contains also 
crossterms,....

> I was wondering if the definitions of p-orbitals used in the  
> subroutine XSPLT
> is the same as in P3SPLT. I need to calculate p-DOS matrix and it  
> seems to me that
> in order to be consistent with P3SPLT I have to rotate it by 45  
> degrees around local z-axis.
> Is this correct?
> 
> Thanks,
> Ilya
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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