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

Ben Hourahine benjamin.hourahine at strath.ac.uk
Tue Oct 4 16:24:38 CEST 2016

Hello Sharma,

what sort of overlap are you trying to calculate, positional similarity,
wavefunction overlap or something else?



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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