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)
