fourier.py 文件源码

def psi(V, W, cell, forceR=True):
    """Calculates the normalized wave functions using the basis coefficients.

    Args:
        V (pydft.potential.Potential): describing the potential for the
          particles.
        W (numpy.ndarray): wave function sample points.
        cell (pydft.geometry.Cell): describing the unit cell and sampling
          points.
        forceR (bool): forces the result to be real.
    """
    WN = Y(W, cell)
    mu = np.dot(WN.conjugate().T, H(V, WN, cell))
    epsilon, D = np.linalg.eig(mu)
    if forceR:
        epsilon = np.real(epsilon)

    return (np.dot(WN, D), epsilon)