test_fourier.py 文件源码

def test_psi(adjcube):
    """Tests retrieval of the wave functions and eigenvalues.
    """
    from pydft.bases.fourier import psi, O, H
    cell = adjcube
    V = QHO(cell)
    W = W4(cell)
    Ns = W.shape[1]
    Psi, epsilon = psi(V, W, cell, forceR=False)

    #Make sure that the eigenvalues are real.
    assert np.sum(np.imag(epsilon)) < 1e-13

    checkI = np.dot(Psi.conjugate().T, O(Psi, cell))
    assert abs(np.sum(np.diag(checkI))-Ns) < 1e-13 # Should be the identity
    assert np.abs(np.sum(checkI)-Ns) < 1e-13

    checkD = np.dot(Psi.conjugate().T, H(V, Psi, cell))
    diagsum = np.sum(np.diag(checkD))
    assert np.abs(np.sum(checkD)-diagsum) < 1e-12 # Should be diagonal

    # Should match the diagonal elements of previous matrix
    assert np.allclose(np.diag(checkD), epsilon)