def test_state(self):
# do several minimization iterations
for i in xrange(10):
self.minimizer.one_iteration()
# get the state and save it
ret = self.minimizer.get_result()
state = self.minimizer.get_state()
x1 = ret.coords.copy()
# do several more iteration steps
for i in xrange(10):
self.minimizer.one_iteration()
# now make a new minimizer and do several iterations
minimizer2 = LBFGS(x1, self.pot)
minimizer2.set_state(state)
for i in xrange(10):
minimizer2.one_iteration()
# test that the two minimizers are in the same state
ret1 = self.minimizer.get_result()
ret2 = minimizer2.get_result()
self.assertEqual(ret1.energy, ret2.energy)
self.assertTrue((ret1.coords == ret2.coords).all())
state1 = self.minimizer.get_state()
state2 = minimizer2.get_state()
self.assertTrue((state1.y == state2.y).all())
self.assertTrue((state1.s == state2.s).all())
self.assertTrue((state1.rho == state2.rho).all())
self.assertTrue((state1.dXold == state2.dXold).all())
self.assertTrue((state1.dGold == state2.dGold).all())
self.assertEqual(state1.H0, state2.H0)
self.assertEqual(state1.k, state2.k)
def test_state(self):
# do several minimization iterations
for i in range(10):
self.minimizer.one_iteration()
# get the state and save it
ret = self.minimizer.get_result()
state = self.minimizer.get_state()
x1 = ret.coords.copy()
# do several more iteration steps
for i in range(10):
self.minimizer.one_iteration()
# now make a new minimizer and do several iterations
minimizer2 = LBFGS(x1, self.pot)
minimizer2.set_state(state)
for i in range(10):
minimizer2.one_iteration()
# test that the two minimizers are in the same state
ret1 = self.minimizer.get_result()
ret2 = minimizer2.get_result()
self.assertEqual(ret1.energy, ret2.energy)
self.assertTrue((ret1.coords == ret2.coords).all())
state1 = self.minimizer.get_state()
state2 = minimizer2.get_state()
self.assertTrue((state1.y == state2.y).all())
self.assertTrue((state1.s == state2.s).all())
self.assertTrue((state1.rho == state2.rho).all())
self.assertTrue((state1.dXold == state2.dXold).all())
self.assertTrue((state1.dGold == state2.dGold).all())
self.assertEqual(state1.H0, state2.H0)
self.assertEqual(state1.k, state2.k)
