class TestLBFGS_CPP(unittest.TestCase):
def setUp(self):
self.natoms = 18
self.pot = _lj.LJ()
self.x0 = np.random.uniform(-1,1, 3*self.natoms)
self.lbfgs = LBFGS_CPP(self.pot, self.x0)
def test(self):
ret = self.lbfgs.run()
self.assertTrue(ret.success)
e, g = self.pot.getEnergyGradient(ret.coords)
self.assertAlmostEqual(e, ret.energy, delta=1e-6)
self.assertLess(np.max(np.abs(g - ret.grad)), 1e-6)
rms = np.linalg.norm(g) / np.sqrt(g.size)
self.assertAlmostEqual(rms, ret.rms, 1e-6)
self.assertGreater(ret.nfev, 0)
self.assertGreater(ret.nsteps, 0)
def setUp(self):
self.natoms = 18
self.pot = _lj.LJ()
self.x0 = np.random.uniform(-1,1, 3*self.natoms)
self.lbfgs = LBFGS_CPP(self.pot, self.x0)