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

[Sharma SRK Chaitanya Yamijala]

Thank you, Balint, for your quick clarification.

Sincerely,
Sharma.





--------------------------------------------------------------------
Sharma
http://www.chem.rochester.edu/groups/huo/people/


On Fri, Sep 23, 2016 at 11:43 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Sharma,
>
> > Thank you. I understood that you are using rotated tesseral (real)
> > spherical harmonics and for p-orbitals, I was able to match the
> > equations with the subroutines. I want to know the order of
> > dxy,dyz,dxy,dx2-y2,dz2 in the current implementation in terms of 'm'
> >  (=-2,-1,0,1,2). Based on the equations in the paper,  dxy=-2,
> > dyz=-1, dzx=1. I am assuming dz2=0 and dx2-y2=2. Could you please
> > let me know whether this order is correct or not?
>
> I think, the order should be xy, yz, z2, xz, x2-y2.
>
> > Also, would it be possible to you to tell me on how do you decide
> > this kind of order, apriori (I have seen textbooks with different
> > orders, and hence, the question)?
>
> The one programming the SK-transformation routines in DFTB+ decided for
> a given order. Since it appears in the code at exactly one place only,
> the choice of the order is not really a relevant issue.
>
> 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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