diff --git a/ipi/pes/doublewell_with_friction.py b/ipi/pes/doublewell_with_friction.py index 0a40791b8..87b039960 100644 --- a/ipi/pes/doublewell_with_friction.py +++ b/ipi/pes/doublewell_with_friction.py @@ -53,20 +53,20 @@ def __init__( **kwargs ): - try: - w_b = w_b * invcm2au - v0 = v0 * invcm2au - self.delta = delta * A2au - self.eta0 = eta0 - self.eps1 = eps1 - self.eps2 = eps2 - self.deltaQ = deltaQ - self.k = 1837.36223469 * (3800.0 / 219323.0) ** 2 - self.A = -0.5 * m * (w_b) ** 2 - self.B = ((m**2) * (w_b) ** 4) / (16 * v0) - - except: - sys.exit(self.__doc__) + try: + w_b = w_b * invcm2au + v0 = v0 * invcm2au + self.delta = delta * A2au + self.eta0 = eta0 + self.eps1 = eps1 + self.eps2 = eps2 + self.deltaQ = deltaQ + self.k = 1837.36223469 * (3800.0 / 219323.0) ** 2 + self.A = -0.5 * m * (w_b) ** 2 + self.B = ((m**2) * (w_b) ** 4) / (16 * v0) + + except: + sys.exit(self.__doc__) super().__init__(*args, **kwargs)