1. Ports to new machines or machine specific changes
3 ALGORITHMS: additions or changes to existing functional ability
· added new sp3 at NERSC by the name seaborg.
· fixed all sp3 sysvars files to have the option -bmaxdata that was already in the rs6k file
· added a breakdown of timing for the minimization part for the output_flag timing.
· improved memory estimate and give a breakdown of it.
· reduced memory in both Grassmann and Grassmann_metal routines for use in the potential mixing method
· Also removed the parallel translation for both methods.
· reworked the Grassmann_metal to run faster. Cholesky decomposition for the orthogonalization instead of diagonalizing. And took advantage of diagonal representation of the Hamiltonian(eps) in the occupied space in certain multiplications.
· removed extra refinement of the step size that was put in on 5.1.1 for both methods of the direct minimization