[SciPy-User] fmin_cg - what should fprime return so fmin_cg has the gradient?

Patrick Holvey pholvey at gmail.com
Fri Apr 8 14:08:12 EDT 2011


Hi everybody,

I'm using fmin_cg to minimize atom positions using a Keating potential (one
term for the bond stretching and one for the bond angle bending).  It's been
great but now I'm trying to speed up the minimization by giving fmin_cg the
optional argument of fprime.  I'm coding up the gradient function now, but
I'm not sure what form the vector field is supposed to be when it returns
the vector field to the optimization for fmin_cg to be happy.  Does anyone
have any experience with this?

Thanks,

Patrick

-- 
Patrick Holvey
Graduate Student
Dept. of Materials Science and Engineering
Johns Hopkins University
pholvey1 at jhu.edu
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