def getEnergy(self, coords): print "getting energy only" grad=np.zeros(coords.shape[0], np.float64) E = s.gradient(coords, grad, self.mu) return E
def getEnergyGradient(self, coords): grad = np.zeros(coords.shape[0], np.float64) E = s.gradient(coords, grad, self.mu) return E, grad
def getEnergyGradient(self, coords): grad=np.zeros(coords.shape[0], np.float64) E = s.gradient(coords, grad, self.mu) return E, grad
def getEnergy(self, coords): print "getting energy only" grad = np.zeros(coords.shape[0], np.float64) E = s.gradient(coords, grad, self.mu) return E