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

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Thu Sep 22 23:50:22 CEST 2016


Dear developers,

I am trying to understand the code and in the process, I read the
Podolskiy's "compact expression" paper (PRB, 69, 233101, 2004). I was
trying to relate their equations 27-28 with the hamiltonian elements
expressed in the sk.F90.

I was able to identify (exactly) the elements for eqns 27 and 28 of the
paper with hh(3,1) of pp subroutine and hh(4,3) of pd subroutine,
respectively.

However, for eqn. 29 of the paper I couldn't find an exact match in the
subroutine dd of sk.F90. Based on the indices in the paper, it should
correspond to either hh(2,1) or hh(1,2) (if my understanding is correct).
These two elements didn't match at all. But, the element 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?

Thanking you,
Sincerely,
Sharma.




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