rwesson/NEAT — Issue #2: Atomic data should be read in before first iteration
Author: rwesson
Created: 2012-01-14 22:36:33+00:00
State: open

At the moment, atomic data is read from file by the equib-based routines when required, possibly hundreds of times per iteration. Run time might be reduced a lot if we read it all into arrays at the beginning and then passed the arrays.