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
