コード例 #1
0
double HeliumJastrowAnalytical::localEnergy(const mat &r, VMCSolver *solver)
{
    double localEnergy1 = 0;
    double localEnergy2 = 0;

    //Grabbing all the necessary constants stored in the solver
    double charge = solver->getCharge();
    double alpha = solver->getAlpha();
    double beta = solver->getBeta();


    //Precalculating the distances
    double r1 = norm(r.row(0));
    double r2 = norm(r.row(1));
    double r12 = norm(r.row(0) - r.row(1));

    //The part of the local Energy that was the same as for the first simple case
    localEnergy1 = (alpha - charge)*(1./r1+1./r2) + 1./(r12) - pow(alpha,2);

    //The second contribution to the local Energy, I think there is an error here
    localEnergy2 = 0.5*pow((1+beta*r12),-2) * (alpha*(r1+r2)/r12 * (1. - norm_dot(r.row(0),r.row(1))) -
                                                    0.5*pow((1+beta*r12),-2) - 2./r12 + 2.*beta/(1 + beta * r12) );
//    cout <<  endl << "In JastrowAnalytical" << endl;
//    cout << "LocalEnergy1 is " <<localEnergy1 << endl;
//    cout << "LocalEnergy2 is " <<localEnergy2 << endl;

    return localEnergy1 + localEnergy2;
}
コード例 #2
0
/*! Angle \theta between \p a and \p b.
 * \see https://en.wikipedia.org/wiki/Dot_product#Geometric_interpretation */
template<class C> inline pure typename C::value_type angle(const C& a,
                                                           const C& b) {
    return std::acos(norm_dot(a, b));
}