pele.systems.AtomicCluster.get_basinhopping#

AtomicCluster.get_basinhopping(database=None, takestep=None, coords=None, add_minimum=None, max_n_minima=None, **kwargs)[source]#

construct a basinhopping object with takestep and accept step already implemented

Parameters:

databaseobject: Use this object to store the minima. If None, use self.create_database()
takestepobject: Use this takestep routine. If None, use self.get_takestep()
coords1-d numpy array: The starting point for the basinhopping run. If None, use self.get_random_configuration()
add_minimiumcallable: Call this function each time a minimum is found. This is used instead of the database.
max_n_minimaint: Only keep this number of minima in the database. The minima with the lowest energy are kept. This is ignored if add_minimum is passed
kwargskey word arguments: Extra key word arguments are passed to BasinHopping.