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}