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)