def test_cart_pure_s():
work_cart = np.random.normal(0, 1, 1)
work_pure = np.random.normal(0, 1, 1)
_cart_to_pure_low(work_cart, work_pure, shell_type=0, nant=1, npost=1)
assert abs(work_cart - work_pure).max() < 1e-10
work_cart = np.random.normal(0, 1, 10)
work_pure = np.random.normal(0, 1, 10)
_cart_to_pure_low(work_cart, work_pure, shell_type=0, nant=2, npost=5)
assert abs(work_cart - work_pure).max() < 1e-10
def test_cart_pure_domain():
work_cart = np.random.normal(0, 1, (3, 70))
work_pure = np.random.normal(0, 1, (3, 70))
with assert_raises(ValueError):
_cart_to_pure_low(work_cart.reshape(-1),
work_pure.reshape(-1),
shell_type=_get_max_shell_type() + 1,
nant=1,
npost=1)
with assert_raises(ValueError):
_cart_to_pure_low(work_cart.reshape(-1),
work_pure.reshape(-1),
shell_type=-1,
nant=1,
npost=1)
with assert_raises(ValueError):
_cart_to_pure_low(work_cart.reshape(-1),
work_pure.reshape(-1),
shell_type=3,
nant=0,
npost=1)
with assert_raises(ValueError):
_cart_to_pure_low(work_cart.reshape(-1),
work_pure.reshape(-1),
shell_type=3,
nant=1,
npost=0)
def test_cart_pure_g():
tf = tfs[4]
work_cart = np.random.normal(0, 1, 15)
work_pure = np.random.normal(0, 1, 9)
_cart_to_pure_low(work_cart, work_pure, shell_type=4, nant=1, npost=1)
assert abs(np.dot(tf, work_cart) - work_pure).max() < 1e-10
work_cart = np.random.normal(0, 1, (3, 15))
work_pure = np.random.normal(0, 1, (3, 9))
_cart_to_pure_low(work_cart.reshape(-1),
work_pure.reshape(-1),
shell_type=4,
nant=3,
npost=1)
assert abs(np.dot(work_cart[:, :15], tf.T) - work_pure).max() < 1e-10
def test_cart_pure_p():
work_cart = np.random.normal(0, 1, 3)
work_pure = np.random.normal(0, 1, 3)
_cart_to_pure_low(work_cart, work_pure, shell_type=1, nant=1, npost=1)
assert abs(work_cart[[2, 0, 1]] - work_pure).max() < 1e-10
work_cart = np.random.normal(0, 1, (10, 3))
work_pure = np.random.normal(0, 1, (10, 3))
_cart_to_pure_low(work_cart.reshape(-1),
work_pure.reshape(-1),
shell_type=1,
nant=10,
npost=1)
assert abs(work_cart[:, [2, 0, 1]] - work_pure).max() < 1e-10
work_cart = np.random.normal(0, 1, (10, 3, 2))
work_pure = np.random.normal(0, 1, (10, 3, 2))
_cart_to_pure_low(work_cart.reshape(-1),
work_pure.reshape(-1),
shell_type=1,
nant=10,
npost=2)
assert abs(work_cart[:, [2, 0, 1], :] - work_pure).max() < 1e-10
work_cart = np.random.normal(0, 1, (3, 6))
work_pure = np.random.normal(0, 1, (3, 6))
_cart_to_pure_low(work_cart.reshape(-1),
work_pure.reshape(-1),
shell_type=1,
nant=1,
npost=6)
assert abs(work_cart[[2, 0, 1], :] - work_pure).max() < 1e-10
work_cart = np.random.normal(0, 1, (5, 2, 3, 2, 3))
work_pure = np.random.normal(0, 1, (5, 2, 3, 2, 3))
_cart_to_pure_low(work_cart.reshape(-1),
work_pure.reshape(-1),
shell_type=1,
nant=10,
npost=6)
assert abs(work_cart[:, :, [2, 0, 1], :, :] - work_pure).max() < 1e-10
def test_cart_pure_d():
tf = tfs[2]
work_cart = np.random.normal(0, 1, 6)
work_pure = np.random.normal(0, 1, 5)
_cart_to_pure_low(work_cart, work_pure, shell_type=2, nant=1, npost=1)
assert abs(np.dot(tf, work_cart) - work_pure[:5]).max() < 1e-10
work_cart = np.random.normal(0, 1, (10, 6))
work_pure = np.random.normal(0, 1, (10, 5))
_cart_to_pure_low(work_cart.reshape(-1),
work_pure.reshape(-1),
shell_type=2,
nant=10,
npost=1)
assert abs(np.dot(work_cart, tf.T) - work_pure).max() < 1e-10
work_cart = np.random.normal(0, 1, (6, 10))
work_pure = np.random.normal(0, 1, (5, 10))
_cart_to_pure_low(work_cart.reshape(-1),
work_pure.reshape(-1),
shell_type=2,
nant=1,
npost=10)
assert abs(np.dot(tf, work_cart) - work_pure).max() < 1e-10