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genetic

Simple Genetic Algorithm (GA) code to get site-ordering / written by Naoki Nakatani

(1) Specifying "gaopt [filename]" in Block input, automatically find a reliable site-ordering using exchange integral,
    called Kij-based ordering.  Parameters of GA opt can be controled by GA config file given by [filename].
    If you specify "default" as [filename], GA employs default parameters.

(2) To make with genetic/makefile, gives stand-alone GA program "gaopt" and run with

         gaopt -config [filename] -integral [dumpfile]

    where [filename] is GA config file and [dumpfile] is MOLPRO FCIDUMP file. 

GA config file contains ( see also "ga.conf" in this directory ),

maxcomm  : # of trajectories
maxgen   : # of steps of 1 trajectory
maxcell  : # of individuals in a generation, normally be "2 x (# of active orbitals)"
cloning  : probability for crossover ( cloning if random # is larger than this threshold, otherwise taking crossover )
mutation : probability for mutation
elite    : # of elites kept for generation
scale    : scaling factor of a selection probability
method   : type of distribution function on selection ( gauss, boltzmann, uniform )