def setUp1(self, **kwargs): natoms = 18 # s = LJCluster(natoms) # nfrozen = 6 # reference_coords = s.get_random_configuration() # self.system = LJClusterFrozen(13, range(nfrozen), reference_coords) self.system = LJCluster(natoms) self.x = self.system.get_random_minimized_configuration( tol=100.).coords self.pot = self.system.get_potential() self.finder = FindLowestEigenVector(self.x.copy(), self.pot, **kwargs)
class TestFindLowestEigenvector(unittest.TestCase): def setUp(self): self.setUp1() def setUp1(self, **kwargs): natoms = 18 # s = LJCluster(natoms) # nfrozen = 6 # reference_coords = s.get_random_configuration() # self.system = LJClusterFrozen(13, range(nfrozen), reference_coords) self.system = LJCluster(natoms) self.x = self.system.get_random_minimized_configuration( tol=100.).coords self.pot = self.system.get_potential() self.finder = FindLowestEigenVector(self.x.copy(), self.pot, **kwargs) def test(self): lval, lvec = analyticalLowestEigenvalue(self.x, self.pot) ret = self.finder.run(100) self.assertLess(np.abs(ret.eigenval - lval) / np.abs(lval), 1e-2) def test2(self): lval, lvec = analyticalLowestEigenvalue(self.x, self.pot) ret = findLowestEigenVector(self.x.copy(), self.pot) self.assertLess(np.abs(ret.eigenval - lval) / np.abs(lval), 1e-2)
class TestFindLowestEigenvector(unittest.TestCase): def setUp(self): self.setUp1() def setUp1(self, **kwargs): natoms = 18 # s = LJCluster(natoms) # nfrozen = 6 # reference_coords = s.get_random_configuration() # self.system = LJClusterFrozen(13, range(nfrozen), reference_coords) self.system = LJCluster(natoms) self.x = self.system.get_random_minimized_configuration(tol=100.).coords self.pot = self.system.get_potential() self.finder = FindLowestEigenVector(self.x.copy(), self.pot, **kwargs) def test(self): lval, lvec = analyticalLowestEigenvalue(self.x, self.pot) ret = self.finder.run(100) self.assertLess(np.abs(ret.eigenval - lval) / np.abs(lval), 1e-2) def test2(self): lval, lvec = analyticalLowestEigenvalue(self.x, self.pot) ret = findLowestEigenVector(self.x.copy(), self.pot) self.assertLess(np.abs(ret.eigenval - lval) / np.abs(lval), 1e-2)
def setUp1(self, **kwargs): natoms = 18 # s = LJCluster(natoms) # nfrozen = 6 # reference_coords = s.get_random_configuration() # self.system = LJClusterFrozen(13, range(nfrozen), reference_coords) self.system = LJCluster(natoms) self.x = self.system.get_random_minimized_configuration(tol=100.).coords self.pot = self.system.get_potential() self.finder = FindLowestEigenVector(self.x.copy(), self.pot, **kwargs)