fourier.py 文件源码

def Y(W, cell=None):
    """Returns the normalized wave function `Y` (eq. 6 in Ps2).

    Args:
        W (numpy.ndarray): wave function sample points.
        cell (pydft.geometry.Cell): describing the unit cell and sampling
          points.
    """
    from scipy.linalg import sqrtm
    Usq = sqrtm(np.linalg.inv(U(W, cell)))
    return np.dot(W, Usq)