From 43911a6dbb1013e4dade55464f3171c0f8930329 Mon Sep 17 00:00:00 2001 From: Toon Verstraelen Date: Fri, 7 Jun 2024 08:03:47 +0200 Subject: [PATCH] Fix warning by usig our factorial2 wrapper --- iodata/formats/cp2klog.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/iodata/formats/cp2klog.py b/iodata/formats/cp2klog.py index 77d74a0b..14423d2d 100644 --- a/iodata/formats/cp2klog.py +++ b/iodata/formats/cp2klog.py @@ -22,11 +22,11 @@ import numpy as np from numpy.typing import NDArray -from scipy.special import factorialk from ..basis import HORTON2_CONVENTIONS, MolecularBasis, Shell, angmom_sti from ..docstrings import document_load_one from ..orbitals import MolecularOrbitals +from ..overlap import factorial2 from ..utils import LineIterator __all__ = [] @@ -67,7 +67,7 @@ def _get_cp2k_norm_corrections(ell: int, alphas: Union[float, NDArray]) -> Union """ expzet = 0.25 * (2 * ell + 3) - prefac = np.sqrt(np.sqrt(np.pi) / 2.0 ** (ell + 2) * factorialk(2 * ell + 1, 2)) + prefac = np.sqrt(np.sqrt(np.pi) / 2.0 ** (ell + 2) * factorial2(2 * ell + 1)) zeta = 2.0 * alphas return zeta**expzet / prefac