Conjugate gradients minimizer
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.
Bay Area Python Interest Group - http://www.baypiggies.net/
(any opinion expressed is my own and not NASA's or my employer's)
More information about the Python-list