pele.optimize.MYLBFGS

class pele.optimize.MYLBFGS(X, pot, **lbfgs_py_kwargs)

minimize a function using the LBFGS routine

this class inherits everything from the pythonic LBFGS except the implementation of the LBFGS algorithm (determining an appropriate step size and direction). This is reimplemented using the Fortran code from GMIN.

Parameters:

see base class LBFGS

See also

LBFGS

base class

Methods

adjustStepSize(X, E, G, stp)	We now have a proposed step.
attachEvent(event)
getStep(X, G)	use the Fortran MYLBFGS code from GMIN to update the LBFGS memory and get the step size and direction.
get_result()	return a results object
get_state()	return the state of the LBFGS memory
one_iteration()	do one iteration of the LBFGS loop
reset()	reset the LBFGS memory and H0
run()	run the LBFGS minimizer
set_state(state)	set the LBFGS memory from the passed state
stop_criterion_satisfied()	test the stop criterion
update_coords(X, E, G)	change the location of the minimizer manually

Attributes