Python AT Examples

Example #1

File: ATLJ.py Project: js850/PyGMIN

 def getEnergyGradientFortran(self, coords):
     #grad,potel = axt(x,gradt,zstar,[n])
     natoms = len(coords)/3
     grad, e = ATfort.axt(coords, True, self.Z, [natoms])
     
     elj, gradlj = self.lj.getEnergyGradient(coords)
     return e + elj, grad + gradlj

Example #2

File: ATLJ.py Project: js850/PyGMIN

 def getEnergyFortran(self, coords):
     #grad,potel = axt(x,gradt,zstar,[n])
     natoms = len(coords)/3
     garbage, e = ATfort.axt(coords, False, self.Z, [natoms])
     
     Elj = self.lj.getEnergy(coords)
     return e + Elj

Example #3

    def getEnergyGradientFortran(self, coords):
        #grad,potel = axt(x,gradt,zstar,[n])
        natoms = len(coords) / 3
        grad, e = ATfort.axt(coords, True, self.Z, [natoms])

        elj, gradlj = self.lj.getEnergyGradient(coords)
        return e + elj, grad + gradlj

Example #4

    def getEnergyFortran(self, coords):
        #grad,potel = axt(x,gradt,zstar,[n])
        natoms = len(coords) / 3
        garbage, e = ATfort.axt(coords, False, self.Z, [natoms])

        Elj = self.lj.getEnergy(coords)
        return e + Elj

Example #5

File: ATLJ.py Project: Mahdisadjadi/pele

    def getEnergyGradientFortran(self, coords):
        grad, e = ATfort.axt(coords, True, self.Z)

        elj, gradlj = self.lj.getEnergyGradient(coords)
        return e + elj, grad + gradlj

Example #6

File: ATLJ.py Project: Mahdisadjadi/pele

 def getEnergyFortran(self, coords):
     garbage, e = ATfort.axt(coords, False, self.Z)
     Elj = self.lj.getEnergy(coords)
     return e + Elj

Example #7

File: ATLJ.py Project: yangxi1209/pele

    def getEnergyGradientFortran(self, coords):
        grad, e = ATfort.axt(coords, True, self.Z)

        elj, gradlj = self.lj.getEnergyGradient(coords)
        return e + elj, grad + gradlj

Example #8

File: ATLJ.py Project: yangxi1209/pele

 def getEnergyFortran(self, coords):
     garbage, e = ATfort.axt(coords, False, self.Z)
     Elj = self.lj.getEnergy(coords)
     return e + Elj