def getEnergyGradient(self, x):
v, emorse = fmorse(x, True, self.rho, self.r0, self.A, self.periodic,
self.boxvec, self.use_cutoff, self.rcut)
return emorse, v
def getEnergy(self, x):
v, emorse = fmorse(x, False, self.rho, self.r0, self.A, self.periodic,
self.boxvec, self.use_cutoff, self.rcut)
return emorse
