def bondOrderDeriv(self):
bondOrder = self.bondOrders()
der_dict = {}
#coord = op.neg_derivative(self.rxCoord,self.rxCoord)[0]
for order in bondOrder:
if order != "Reaction Coordinate":
neg_der = op.neg_derivative(self.rxCoord(),bondOrder[order])
der_dict[order] = neg_der[1]
der_dict["Reaction Coordinate"] = neg_der[0]
return der_dict
def flux(self, chemPot):
coord = op.neg_derivative(self.rxCoord(),chemPot['Chemical Potential'])[0]
flux = op.neg_derivative(self.rxCoord(),chemPot['Chemical Potential'])[1]
return {'Reaction Coordinate':coord, 'REF' : flux}
def force(self):
coord = op.neg_derivative(self.rxCoord(),self.energy()['Energy'])[0]
force = op.neg_derivative(self.rxCoord(),self.energy()['Energy'])[1]
return {"Reaction Coordinate":coord , "Reaction Force":force}
