News At This Point: Transliteratin Fortran code

Spent the last week working on figures for Craig's proposal. The proposal is a good summary of work done to date, except it doesn't say anything about work on the minimizer.

Now I am starting work on transliterating Ron Miller's F77 program's linesearch to C++ such that it can be seamlessly used with LAMMPS.
The relevant file is: mod_solve.f and the subroutine is cgstep().

The central idea in Ron Millers linesearch:
1)In each linesearch try to achieve:
(i) abs(final gradient)/abs(init gradient) <= 0.1, OR
(ii) detect the point where the gradient just changes sign
NOTE: gradient here means directional derivative.

2) The energy is only used to avoid increasing the function value.

3) If this direction doesn't do well for us then request a new direction, many times reset CG by using the bare gradient as the search direction.

*** The minimizer section is not yet complete ***