molecule_2state_wigner_moyal.py 文件源码

def get_CML(self, q, t):
        """
        Calculate C, M, L forming the elements of T matrix
        :param q: a shifted coordinate grid
        :param t: time
        :return: tuple C, M, L
        """
        assert q is self.x_plus or q is self.x_minus, \
            "the shifted coordinate (q) must be either x_plus or x_minus"

        # get the difference of adiabatic potential curves
        Vg_minus_Ve = (self._Vg_plus_Ve_x_plus if q is self.x_plus else self._Vg_minus_Ve_x_minus)

        Veg = self.Veg(q, t)

        D = Veg**2 + 0.25*Vg_minus_Ve**2
        np.sqrt(D, out=D)

        S = np.sinc(D * self.dt / np.pi)
        S *= self.dt

        C = D * self.dt
        np.cos(C, out=C)

        M = S * Vg_minus_Ve
        M *= 0.5

        L = S * Veg

        return C, M, L