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)