[DFTB-Plus-User] About point charges

[Markus Kaukonen]

Thank's Ben!
>3) These are not printed, but can be evaluated internally. We can add
>this as a feature for the next release, but they are accessible from the
>interface to the addForceDCSCC routine. It is just that at the moment
>the main dftb+.F90 call does not supply the the optional array that
>holds them.
That would be nice! (This is neede if one wants to use  DFTB as a part of
QM/MM, I was thinking
in ASE package https://wiki.fysik.dtu.dk/ase/)
Terveisin Markus


On 4 September 2016 at 12:06, Ben Hourahine <benjamin.hourahine at strath.ac.uk
> wrote:

> Hei Markus,
>
> 1) the energy for the DFTB system in the field of the charges is included
> 2) The point charges are periodic if the system is periodic (usual Ewald
> summation method)
> 3) These are not printed, but can be evaluated internally. We can add
> this as a feature for the next release, but they are accessible from the
> interface to the addForceDCSCC routine. It is just that at the moment
> the main dftb+.F90 call does not supply the the optional array that
> holds them.
>
> The situation for stress tensor calculations is less developed, so
> external charge contributions are not currently available, even internally.
>
> Regards
>
> Ben
>
> On 04/09/16 07:10, Markus Kaukonen wrote:
> > Dear all,
> > All questions about external point charges
> > 1) Does the total energy include the coulomb energy between the
> > dftb-system and point charges.
> > 2) Are the point charges periodic if the dftb-system is periodic
> > 3) Is it possible to get the forces caused by the dftb-system on the
> > point charges?
> > Terveisin Markus
>
> --
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
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>
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