pele.systems.LJCluster.get_basinhopping

LJCluster.get_basinhopping(database=None, takestep=None, coords=None, add_minimum=None, max_n_minima=None, **kwargs)

construct a basinhopping object with takestep and accept step already implemented

Parameters :

database : object

Use this object to store the minima. If None, use self.create_database()

takestep : object

Use this takestep routine. If None, use self.get_takestep()

coords : 1-d numpy array

The starting point for the basinhopping run. If None, use self.get_random_configuration()

add_minimium : callable

Call this function each time a minimum is found. This is used instead of the database.

max_n_minima : int

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

kwargs : key word arguments

Extra key word arguments are passed to BasinHopping.

See also

pele.basinhopping