def getEnergyGradient(self, coords):
E, grad = ljf.ljenergy_gradient(
coords, self.eps, self.sig, self.periodic, self.boxl)
return E, grad
def getEnergyGradient(self, coords):
natoms = len(coords) / 3
E, grad = ljf.ljenergy_gradient(
coords, self.eps, self.sig, self.periodic, self.boxl, [natoms])
return E, grad
def getEnergyGradient(self, coords):
E, grad = ljf.ljenergy_gradient(coords, self.eps, self.sig,
self.periodic, self.boxl)
return E, grad
