src/BWRRelax/relaxJ.cc
// ______________________________________________________________________
//                        Lipari and Szabo Functions
//             Reference : JACS, Vol. 104, #17, 4545-4570, 1982
//             Specifics : Equations (8) - (12) on page 4560
// ______________________________________________________________________
//
// ************************* Overall Isotropic **************************
Lipari and Szabo Functions
Reference : JACS, Vol.

Overall Isotropic
Lipari and Szabo Functions Reference : JACS Vol . Overall Isotropic
double J_LZ_iso(double S, double tauM, double taue, double omega)
    {
    double J, tau;
    tau = (tauM*taue)/(tauM+taue); 
    J = (2.0/5.0)*(S*S*J_gen(tauM,omega) + (1-S*S)*J_gen(tau, omega));
    return J;
    }
double J_LZ_iso ( double S , double tauM , double taue , double omega ) { double J , tau ; tau = ( tauM * taue ) / ( tauM + taue ) ; J = ( 2.0 / 5.0 ) * ( S * S * J_gen ( tauM , omega ) + ( 1 - S * S ) * J_gen ( tau , omega ) ) ; return J ; }
______________________________________________________________________
Lipari and Szabo Functions
Reference : JACS, Vol.
______________________________________________________________________ Lipari and Szabo Functions Reference : JACS Vol .
// Input		S    : general order parameter, [0,1] //	 		tauM : overall correlation time (sec) //	 		taue : effective correlation time (sec) // Output		J(w) : spectral density value at omega // Note		             : output units match tau	