[DFTB-Plus-User] overlap between two MD frames

[Sharma SRK Chaitanya Yamijala]

Dear Ben,

Thank you for your quick response. I am interested in calculating the
overlap between atomic orbitals of one frame with the atomic orbitals of
the other.
Sij = < Xi | Xj >,
Xi = 1st frame atomic orbitals
Xj = 2nd frame atomic orbitals

Thanking you again for your quick response,
Sincerely,
Sharma.





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


On Tue, Oct 4, 2016 at 10:24 AM, Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> Hello Sharma,
> what sort of overlap are you trying to calculate, positional similarity,
> wavefunction overlap or something else?
>
> Regards
>
> Ben
>
>
> On 04/10/16 15:12, Sharma SRK Chaitanya Yamijala wrote:
>
> Dear all,
>
> Is there any simple hack to calculate the overlap between two frames using
> DFTB+. I have gone through the source code and I found that it is dependent
> on many modules in lib_dftb like non-scc.f90, sk.f90, slako_cont.f90 ...
> and also on the lib_math modules like sort.f90, bisection.f90 (while
> calculating neighbor lists) etc. Any suggestion, please?
>
> Thank you for your help,
> Sincerely,
> Sharma.
>
>
>
>
> --------------------------------------------------------------------
> Sharma
> http://www.chem.rochester.edu/groups/huo/people/
>
>
>
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>
> --
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
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