From kdb*- at -*oddjob.uchicago.edu  Wed Dec  7 17:18:11 1994
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Date: Wed, 7 Dec 94 15:43:48 CST
From: "Keith Ball" <kdb&$at$&oddjob.uchicago.edu>
Message-Id: <9412072143.AA08835&$at$&oddjob.uchicago.edu>
To: chemistry(+ at +)ccl.net
Subject: Wanted: Fast Diagonalization Routine


  I am wondering if anyone knows of any references to or sources for 
fast algorithms or routines for diagonalization (i.e.
finding the eigenvalues and eigenvectors) of a symmetric matrix.

  If the source codes are available, FORTRAN code would be preferable, but C
would work if that's all that is available.

  The problem I am using this for consists of finding stationary points
(specifically saddle points) on the 3*N-dimensional Cartesian potential
surface for a system of N particles interacting via pairwise interactions.
The matrix in question is the Hessian second-derivative matrix (symmetric, 
real, and non-sparse).

Any references or suggestions would be greatly appreciated!
Please send your responses directly by e-mail.

Keith Ball
Dept. of Physics
Univ. of Chicago
kdb |-at-| cloister.uchicago.edu