johnson.py 文件源码

python
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项目:PyDiatomic 作者: stggh 项目源码 文件源码
def eigen(energy, rot, mx, V, R, mu):
    """ determine eigen energy solution based.

    Parameters
    ----------
    energy : float
        energy (eV) of the attempted solution
    rot : int
        rotational quantum number
    mx : int
        matching point index, for inward and outward solutions
    V : numpy 3d array
        potential energy curve and coupling matrix
    R : numpy 1d array
        internuclear distance grid
    mu : float
        reduced mass in kg

    Returns
    -------
    eigenvalue : float
        energy of the solution

    """

    WI = WImat(energy, rot, V, R, mu)
    RI = RImat(WI, mx)

    # | R_mx - R^-1_mx+1 |
    return linalg.det(linalg.inv(RI[mx])-RI[mx+1])
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