genetic
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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 )