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

[Sharma SRK Chaitanya Yamijala]

Dea Balint,

Sorry for raising the issue again. Based on your two earlier emails and the
paper, the equation 29 should correspond to hh(2,1) or hh(1,2), right?
However, it is matching closely with hh(4,1).

Eqn 29 is:

Exy,yz = <2,− 2,0|H|2,− 1,R> = 3LM^2 N(ddsigma) + LN(1−4M^2)*(ddpi) +
LN(M^2 − 1)(ddsigma)

As xy, yz, z2, xz, x2-y2 = -2 -1 0 1 2 = 1 2 3 4 5
==>   Exy,yz = hh(1,2)

    hh(2,1) = -3.0_dp*ll*(-1.0_dp+nn**2+ll**2)*nn*sk(1)&
        &+(4.0_dp*nn**2+4.0_dp*ll**2-3.0_dp)*nn*ll*sk(2)&
        &-ll*(nn**2+ll**2)*nn*sk(3)

    hh(4,1) = 3.0_dp*(ll**2)*mm*nn*sk(1)-(4.0_dp*ll**2-1.0_dp)*nn*mm&
        &*sk(2)+mm*(-1.0_dp+ll**2)*nn*sk(3)


Thank you really for your help,
Sincerely,
Sharma.





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


On Fri, Sep 23, 2016 at 11:46 AM, Sharma SRK Chaitanya Yamijala <
sharmajncasr at gmail.com> wrote:

> 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/
>>
>>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160923/2b4b05fe/attachment-0001.html>