genetic
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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 )