Python energy_gradient_ilist示例

示例#1

文件： ljcut.py 项目： borislavujo/pele

 def getEnergyGradientList(self, coords, ilist):
     #ilist = ilist_i.getNPilist()
     #ilist += 1 #fortran indexing
     E, grad = _ljcut.energy_gradient_ilist(
             coords, self.eps, self.sig, ilist.reshape(-1), self.periodic, 
             self.boxl, self.rcut)
     #ilist -= 1
     return E, grad 

示例#2

 def getEnergyGradientList(self, coords, ilist):
     #ilist = ilist_i.getNPilist()
     #ilist += 1 #fortran indexing
     nlist = len(ilist)
     natoms = len(coords) / 3
     E, grad = _ljcut.energy_gradient_ilist(coords, self.eps, self.sig,
                                            ilist.reshape(-1),
                                            self.periodic, self.boxl,
                                            self.rcut, [natoms, nlist])
     #ilist -= 1
     return E, grad

示例#3

文件： ljcut.py 项目： dimaslave/pele

 def getEnergyGradientList(self, coords, ilist):
     E, grad = _ljcut.energy_gradient_ilist(
             coords, self.eps, self.sig, ilist.reshape(-1), self.periodic, 
             self.boxl, self.rcut)
     return E, grad 

示例#4

文件： ljcut.py 项目： yangxi1209/pele

 def getEnergyGradientList(self, coords, ilist):
     E, grad = _ljcut.energy_gradient_ilist(coords, self.eps, self.sig,
                                            ilist.reshape(-1),
                                            self.periodic, self.boxl,
                                            self.rcut)
     return E, grad