[CPMD-list] (no subject)

[Axel Kohlmeyer]

On Sat, 28 Jul 2007, brandon wrote:

brandon,

please keep in mind, that i am not at all an expert on path-integrals
and it is not exactly clear to me, which states you are referring to.

BK> Thanks for the reply.  However, I haven't been able to find anything in
BK> the output, even with prinlevel set greater than 5, to show any
BK> information.  In a normal quantum phonon calculation the energy gaps
BK> between states can be extracted, and in the many papers explaining
BK> cpmd's path integral formulation I find discussions about converting
BK> real coordinates to normal mode coordinates and their associated
BK> frequencies (J Chem. Phys. 104, 5579; Comp. Phys. Commun. 118, 166,
BK> etc.), but I'm not sure how to get at that information.  I'm prepared to

as i already pointed out, most likely this was done by some external
script or program. you have the trajectory with the coordinates for
all replica and you can take the restart from each replica to compute
all 'normal' properties for each replica individually...

BK> try digging around in the code a little to find this but some direction
BK> would help...

the files special to path-integral calculations all start with pi_

cheers,
   axel.

BK> 
BK> Axel Kohlmeyer wrote:
BK> > On Sat, 28 Jul 2007, brandon wrote:
BK> > 
BK> > BK> Hello,
BK> > BK>   I am wondering if CPMD's path integral formulation allows one to
BK> > BK> extract the energy differences between quantized nuclear states.  Thank
BK> > BK> you very much.
BK> > 
BK> > hi brandon,
BK> > 
BK> > the path-integral implementation in CPMD essentially runs 
BK> > a group of 'regular' CPMD runs. so in principle you should
BK> > be able to run any kind of (supported) analysis on the individual
BK> > restart files created by the path-integral run. you'll just
BK> > have to rename them to be able to read them in and write
BK> > some shell/awk/perl/python/tcl/matlab/??? scripts to collect
BK> > the information you want from the various outputs.
BK> > 
BK> > cheers,
BK> >    axel.
BK> > 
BK> > BK>   Brandon Keith
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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