def test_factorial():
assert_almost_equal(_test_multifactorial(10, 1),
factorialk(10, 1),
decimal=0)
assert_almost_equal(_test_multifactorial(20, 2),
factorialk(20, 2),
decimal=0)
assert_almost_equal(_test_multifactorial(20, 3),
factorialk(20, 3),
decimal=0)
assert_almost_equal(_test_multifactorial(0, 3),
factorialk(0, 3),
decimal=0)
def _get_cp2k_norm_corrections(l: int, alphas: Union[float, np.ndarray]) \
-> Union[float, np.ndarray]:
"""Compute the corrections for the normalization of the basis functions.
This correction is needed because the CP2K atom code works with a different
type of normalization for the primitives. IOData assumes Gaussian primitives
are always L2-normalized.
Parameters
----------
l
The angular momentum of the (pure) basis function. (s=0, p=1, ...)
alphas
The exponent or exponents of the Gaussian primitives for which the correction
is to be computed.
Returns
-------
corrections
The scale factor for the expansion coefficients of the wavefunction in
terms of primitive Gaussians. The inverse of this correction can be
applied to the contraction coefficients.
"""
expzet = 0.25 * (2 * l + 3)
prefac = np.sqrt(np.sqrt(np.pi) / 2.0**(l + 2) * factorialk(2 * l + 1, 2))
zeta = 2.0 * alphas
return zeta**expzet / prefac
def time_factorialk_exact_false_scalar_negative_int(self):
factorialk(-10000, 3, exact=True)
def time_factorialk_exact_true_scalar_positive_int(self, n, k):
factorialk(n, k, exact=True)
def test_factorial():
assert_almost_equal(_test_multifactorial(10, 1), factorialk(10, 1), decimal=0)
assert_almost_equal(_test_multifactorial(20, 2), factorialk(20, 2), decimal=0)
assert_almost_equal(_test_multifactorial(20, 3), factorialk(20, 3), decimal=0)
assert_almost_equal(_test_multifactorial(0, 3), factorialk(0, 3), decimal=0)