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