Conjugate gradients minimizer

Chad Netzer cnetzer at mail.arc.nasa.gov
Tue Mar 25 23:10:05 CET 2003


On Tue, 2003-03-25 at 13:49, Andrew Walkingshaw wrote:

> Noted; I'll start on reading the Numeric manual, then.
> 
> The numerical heavy lifting, as far as energy and force (==gradient)
> evaluation goes,  is going to be done in about 100,000 lines of
> F90 (a popular density functional theory code), and we're talking of the
> order of minutes per energy evaluation in the optimistic case; my hope
> was that Python wouldn't therefore be the rate-limiting step in practice.

All the more reason to look into scipy, btw.  It has tools for
integrating Python with Fortran (and C++), optimizers that use the
Hessian, and much more.

Chad

-- 
Bay Area Python Interest Group - http://www.baypiggies.net/

Chad Netzer
(any opinion expressed is my own and not NASA's or my employer's)







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