示例#1
0
void calculate_to_recover(int *result,long double * e,int *L,long double *a,long double *t,long double *m){

    wf NNYY;
    NNYY =  wavefunction(e[0],L[0],a[0],t[0],m[0]);
    __RECOVERED_WAVEFUNCTION__ = NNYY.y;
    result[0] = NNYY.N;

}
示例#2
0
文件: Slater.cpp 项目: FSund/FYS4411
double Slater::localLaplacianNumerical(const mat &r, const int &k, const double &h)
{
    /* Calculates the laplacian for particle k */
    ddwavefunction = 0.0;
    rPlus = rMinus = r;
    wfCurrent = wavefunction(r);
    for (int i = 0; i < nDimensions; i++) {
        rPlus(k,i) += h;
        rMinus(k,i) -= h;
        wfMinus = wavefunction(rMinus);
        wfPlus = wavefunction(rPlus);
        ddwavefunction += wfMinus + wfPlus - 2.0*wfCurrent;
        rPlus(k,i) = rMinus(k,i) = r(k,i);
    }
    ddwavefunction /= (wfCurrent*h*h);

    return ddwavefunction;
}
示例#3
0
文件: Slater.cpp 项目: FSund/FYS4411
// debug stuff
mat Slater::gradient(const mat &r, const double &h)
{
    rPlus = rMinus = r;
    mat temp(nParticles, nDimensions);
    wfCurrent = wavefunction(r);
    dfactor = 1.0/(wfCurrent*2.0*h);
    for (int i = 0; i < nParticles; i++)
    {
        for (int j = 0; j < nDimensions; j++)
        {
            rPlus(i,j) += h;
            rMinus(i,j) -= h;
            wfMinus = wavefunction(rMinus);
            wfPlus = wavefunction(rPlus);
            temp(i,j) = (wfPlus - wfMinus)*dfactor;
            rPlus(i,j) = rMinus(i,j) = r(i,j);
        }
    }

    return temp;
}
示例#4
0
文件: Slater.cpp 项目: FSund/FYS4411
rowvec Slater::localGradientNumerical(const mat &r, const int &k, const double &h)
{
    /* Calculates the the gradient for particle k */

    dwavefunction = zeros<vec>(nDimensions);
    rPlus = rMinus = r;
    wfCurrent = wavefunction(r);
    for (int i = 0; i < nDimensions; i++)
    {
        rPlus(k,i) += h;
        rMinus(k,i) -= h;
        wfMinus = wavefunction(rMinus);
        wfPlus = wavefunction(rPlus);
        dwavefunction(i) = wfPlus - wfMinus;
        rPlus(k,i) = rMinus(k,i) = r(k,i);
    }
    dwavefunction /= (2.0*wfCurrent*h);
//    dwavefunction /= (2.0*h); // not local

    return dwavefunction;
}
示例#5
0
void Base::step()
{
   if (!m_active) return;
   m_time += m_speed;

   if (m_cycles > 0.0 && m_time > m_cycles) {
      m_time = m_cycles;
      m_active = false;
   }

   update(m_time, wavefunction(m_time));

   if (!m_active) {
       finished(this);
       finished();
   }
}