Exemple #1
0
 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
Exemple #2
0
 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
Exemple #3
0
    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
Exemple #4
0
    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
Exemple #5
0
    def getEnergyGradientFortran(self, coords):
        grad, e = ATfort.axt(coords, True, self.Z)

        elj, gradlj = self.lj.getEnergyGradient(coords)
        return e + elj, grad + gradlj
Exemple #6
0
 def getEnergyFortran(self, coords):
     garbage, e = ATfort.axt(coords, False, self.Z)
     Elj = self.lj.getEnergy(coords)
     return e + Elj
Exemple #7
0
    def getEnergyGradientFortran(self, coords):
        grad, e = ATfort.axt(coords, True, self.Z)

        elj, gradlj = self.lj.getEnergyGradient(coords)
        return e + elj, grad + gradlj
Exemple #8
0
 def getEnergyFortran(self, coords):
     garbage, e = ATfort.axt(coords, False, self.Z)
     Elj = self.lj.getEnergy(coords)
     return e + Elj