hydrogen.py 文件源码

def E_nl_dirac(n, l, spin_up=True, Z=1, c=Float("137.035999037")):
    """
    Returns the relativistic energy of the state (n, l, spin) in Hartree atomic
    units.

    The energy is calculated from the Dirac equation. The rest mass energy is
    *not* included.

    n, l
        quantum numbers 'n' and 'l'
    spin_up
        True if the electron spin is up (default), otherwise down
    Z
        atomic number (1 for Hydrogen, 2 for Helium, ...)
    c
        speed of light in atomic units. Default value is 137.035999037,
        taken from: http://arxiv.org/abs/1012.3627

    Examples
    ========

    >>> from sympy.physics.hydrogen import E_nl_dirac
    >>> E_nl_dirac(1, 0)
    -0.500006656595360

    >>> E_nl_dirac(2, 0)
    -0.125002080189006
    >>> E_nl_dirac(2, 1)
    -0.125000416028342
    >>> E_nl_dirac(2, 1, False)
    -0.125002080189006

    >>> E_nl_dirac(3, 0)
    -0.0555562951740285
    >>> E_nl_dirac(3, 1)
    -0.0555558020932949
    >>> E_nl_dirac(3, 1, False)
    -0.0555562951740285
    >>> E_nl_dirac(3, 2)
    -0.0555556377366884
    >>> E_nl_dirac(3, 2, False)
    -0.0555558020932949

    """
    if not (l >= 0):
        raise ValueError("'l' must be positive or zero")
    if not (n > l):
        raise ValueError("'n' must be greater than 'l'")
    if (l == 0 and spin_up is False):
        raise ValueError("Spin must be up for l==0.")
    # skappa is sign*kappa, where sign contains the correct sign
    if spin_up:
        skappa = -l - 1
    else:
        skappa = -l
    c = S(c)
    beta = sqrt(skappa**2 - Z**2/c**2)
    return c**2/sqrt(1 + Z**2/(n + skappa + beta)**2/c**2) - c**2