def setUp(self):
np.random.seed(0)
natoms = 31
self.system = LJCluster(natoms)
self.pot = self.system.get_potential()
# get a partially minimized structure
x0 = self.system.get_random_configuration()
ret = _quench_obsolete.lbfgs_py(x0, self.pot.getEnergyGradient, tol=1.e-1)
self.x0 = ret[0]
self.E0 = ret[1]
ret = _quench_obsolete.lbfgs_py(self.x0, self.pot.getEnergyGradient, tol=1e-7)
self.x = ret[0]
self.E = ret[1]
def test_lbfgs_py(self):
res = _quench_obsolete.lbfgs_py(self.x0, self.pot.getEnergyGradient)
self.assertAlmostEqual(self.E, res[1], 4)
