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

[Sharma SRK Chaitanya Yamijala]

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/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20161004/eee3d97e/attachment.htm>