[DFTB-Plus-User] Forces in DFTB+

[Bálint Aradi]

> Thanks for your response. I got current-induced forces from
> analytical/numerical calculation (for each atoms), now I want to
> perform dynamical simulations of the atomic motion under the forces
> that I have provided. How can I overwrite the getGradient() with my
> force data? the getGradient()shows:

You just replace the getGradient() routine with a custom one, where you
return in derivs(:,:) the gradients.

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/




-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 801 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180110/173e3411/attachment.sig>