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- Projection of the gradient and Hessian has been replaced in favour
of eigenvalue shifting. Since the eigenvectors corresponding to
energy conservation are known the eigenvalues can be moved to the
top of the spectrum. This change produces a significant saving of
memory. Subroutines projg and projh have been removed and a new
routine, shifth, introduced. New parameter SHIFT introduced.
- The Page-McIver quadratic steepest-descent has been tidied up and
a bug fixed in the calculation of the predicted energy change, which
was making step sizes smaller than necessary.
- Some changes to the default printing have been made.
David Wales
10/20/1999