Python fmorseの例

コード例 #1

 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

コード例 #2

 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