Re: [ESPResSo-devel] Correlators

[Ulf Schiller]

On 12/06/2011 03:38 PM, Stefan Kesselheim wrote:
> Hallo Ulf,
>
> Am 06.12.2011 um 12:18 schrieb Ulf Schiller:
>
> > On 12/06/2011 11:54 AM, Olaf Lenz wrote:
> > > Hi everybody!
> > >
> > > I have just created a new branch "correlator" on the ESPResSo main
> > > repository. It contains the code of the generic correlator interface,
> > > invented by Stefan Kesselheim and Peter Kosovan.
> >
> > Is this going to be merged with the acf-interface I started on the LB branch 
> > long ago?
>
> If I am not mistaken, you never wrote something beyond messages like "this needs to 
> be implemented". It is probably in a similar spirit, but quite powerful and general, 
> and easily extensible. It e.g. can correlate general observables, with a time resolution 
> that decreases logarithmically when lag times increase. We spend quite some time in its 
> developement :-). It can also be used to calculate dynamic structure factor and similar 
> quantities...

Yes, the core implementation was probably not submitted as it was just a 
byproduct of testing fluctuation dissipation relations and Green-Kubo 
stuff. For some reason I was thinking it was used in one of the test 
scripts, but I just verified it is not. Apparently there is no test 
script for fluctuation dissipation in the repository. Maybe someone 
wants to try...?

Cheers,
Ulf

> > > It allows to easily implement any observable on the C-level that
> > > computes correlations between different timesteps. This will make it
> > > much easier to compute e.g. mean-square displacements of particles.
> > >
> > > The User's Guide contains some documentation on how to use it.
> > >
> > > Please test the new feature! If no big errors are reported, we will
> > > merge the feature to the master branch at around Xmas.
> > >
> > > Olaf
> >
> > --
> > Dr. Ulf D. Schiller                        Building 04.16, Room 3006
> > Institute of Complex Systems (ICS-2)       Phone:   +49 2461 61-6144
> > Forschungszentrum Jülich, Germany          Fax:     +49 2461 61-3180
>
> Stefan Kesselheim
> Institute for Computational Physics
> University of Stuttgart
> address@hidden

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