[gpaw-users] trajectory file

[Jakob Schiotz]

On Tue, 2010-03-02 at 20:07 +0100, Ask Hjorth Larsen wrote:

> (It would technically be possible for the PickleTrajectory constructor to 
> 'attach itself' to the atoms object and automatically write whenever the 
> atoms object changes, and I guess you expected that to happen, but that's 
> not the way they work.)

It is not done that way because the atoms may be changed more than once
during a minimization step, and the atoms have no way of knowing which
modifications correspond to a complete step.  Only the
dynamics/optimizer has that information, and therefore the trajectory is
attached to it.

Best regards

Jakob

-- 
Jakob Schiøtz, Ph.D.
Associate professor (lektor)
Study leader, M.Sc. in Physics and Nanotechnology
(kandidatstudieleder, Fysik og Nanoteknologi)
CINF, Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark
http://www.cinf.dtu.dk/~schiotz/