[CPMD-list] (no subject)

[brandon]

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

Axel Kohlmeyer wrote:
> On Sat, 28 Jul 2007, brandon wrote:
> 
> BK> Hello,
> BK>   I am wondering if CPMD's path integral formulation allows one to
> BK> extract the energy differences between quantized nuclear states.  Thank
> BK> you very much.
> 
> hi brandon,
> 
> the path-integral implementation in CPMD essentially runs 
> a group of 'regular' CPMD runs. so in principle you should
> be able to run any kind of (supported) analysis on the individual
> restart files created by the path-integral run. you'll just
> have to rename them to be able to read them in and write
> some shell/awk/perl/python/tcl/matlab/??? scripts to collect
> the information you want from the various outputs.
> 
> cheers,
>    axel.
> 
> BK>   Brandon Keith
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