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Re: [ESPResSo-devel] Correlators

From: Ulf Schiller
Subject: Re: [ESPResSo-devel] Correlators
Date: Tue, 6 Dec 2011 17:01:01 +0100
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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 

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...?


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.


Dr. Ulf D. Schiller                        Building 04.16, Room 3006
Institute of Complex Systems (ICS-2)       Phone:   +49 2461 61-6144
Forschungszentrum J├╝lich, Germany          Fax:     +49 2461 61-3180

Stefan Kesselheim
Institute for Computational Physics
University of Stuttgart

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