[DFTB-Plus-User] Dipole moment for periodic and non periodic systems

[Bálint Aradi]

Dear Ariadni,

the dipole moment is calculated the same way for both, periodic and 
non-periodic systems, see

https://github.com/dftbplus/dftbplus/blob/75478446f3ba2752b58491e0ab24e1b64bc4620e/src/dftbp/dftbplus/main.F90#L5351-L5390

Of course, this has the disadvantage, that its value will depend on the 
choice of the supercell in the periodic case...

Best regards,

Bálint

On 17.04.24 13:37, Ariadni BOZIKI wrote:
> Dear all,
> 
> After reviewing both the source code and the mailing list discussions, I 
> am uncertain whether the dipole moment calculation method remains the 
> same for both periodic and non-periodic systems in DFTB+. I am 
> particularly interested in knowing if a different algorithm is employed 
> for computing the dipole moment of a crystal in the context of periodic 
> systems. If such differentiation exists, could you kindly provide 
> insight into the specific method utilized?
> 
> Thank you in advance.
> 
> With all best wishes,
> 
> Ariadni
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi


-------------- next part --------------
A non-text attachment was scrubbed...
Name: OpenPGP_signature.asc
Type: application/pgp-signature
Size: 840 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20240425/ebdd4a1b/attachment.sig>