void VMCSolver::runMonteCarloIntegration()
{
rOld = zeros<mat>(nParticles, nDimensions);
rNew = zeros<mat>(nParticles, nDimensions);
double waveFunctionOld = 0;
double waveFunctionNew = 0;
double energySum = 0;
double energySquaredSum = 0;
double deltaE;
// initial trial positions
for(int i = 0; i < nParticles; i++) {
for(int j = 0; j < nDimensions; j++) {
rOld(i,j) = stepLength * (ran2(&idum) - 0.5);
}
}
rNew = rOld;
// loop over Monte Carlo cycles
for(int cycle = 0; cycle < nCycles; cycle++) {
// Store the current value of the wave function
waveFunctionOld = waveFunction(rOld);
// New position to test
for(int i = 0; i < nParticles; i++) {
for(int j = 0; j < nDimensions; j++) {
rNew(i,j) = rOld(i,j) + stepLength*(ran2(&idum) - 0.5);
}
// Recalculate the value of the wave function
waveFunctionNew = waveFunction(rNew);
// Check for step acceptance (if yes, update position, if no, reset position)
if(ran2(&idum) <= (waveFunctionNew*waveFunctionNew) / (waveFunctionOld*waveFunctionOld)) {
for(int j = 0; j < nDimensions; j++) {
rOld(i,j) = rNew(i,j);
waveFunctionOld = waveFunctionNew;
}
} else {
for(int j = 0; j < nDimensions; j++) {
rNew(i,j) = rOld(i,j);
}
}
// update energies
deltaE = localEnergy(rNew);
energySum += deltaE;
energySquaredSum += deltaE*deltaE;
}
}
double energy = energySum/(nCycles * nParticles);
double energySquared = energySquaredSum/(nCycles * nParticles);
cout << "Energy: " << energy << " Energy (squared sum): " << energySquared << endl;
}