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;
}
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;
}
// 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;
}
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;
}
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();
}
}