int WalkerControlBase::branch(int iter, MCWalkerConfiguration& W, RealType trigger) {
int prefill_numwalkers = sortWalkers(W);
measureProperties(iter);
W.EnsembleProperty=EnsembleProperty;
//un-biased variance but we use the saimple one
//W.EnsembleProperty.Variance=(e2sum*wsum-esum*esum)/(wsum*wsum-w2sum);
////add to the accumData for block average: REMOVE THIS
//accumData[ENERGY_INDEX] += curData[ENERGY_INDEX]*wgtInv;
//accumData[ENERGY_SQ_INDEX] += curData[ENERGY_SQ_INDEX]*wgtInv;
//accumData[WALKERSIZE_INDEX] += curData[WALKERSIZE_INDEX];
//accumData[WEIGHT_INDEX] += curData[WEIGHT_INDEX];
int nw_tot = copyWalkers(W);
//set Weight and Multiplicity to default values
MCWalkerConfiguration::iterator it(W.begin()),it_end(W.end());
while(it != it_end) {
(*it)->Weight= 1.0;
(*it)->Multiplicity=1.0;
++it;
}
//set the global number of walkers
W.setGlobalNumWalkers(nw_tot);
return prefill_numwalkers;
}
void polyDensityFadeBounded::controlAfterForces()
{
insertionScheme_.checkFractions(molCloud_);
controlTimeIndex_++;
// sampling
measureProperties();
// control on the first time-step of the write interval
if(controlTimeIndex_ > nControlSteps_)
{
Info << "polyDensityFadeBounded: control ... " << endl;
averageProperties();
label molsToControl = noOfMolsToControl();
label totalMols = molsToControl;
if(mag(totalMols) > 0)
{
nMolsToInsert(molsToControl);
Pout << "mols to control = " << molsToControl << endl;
List<vector> molPositions(molPoints_.size(), vector::zero);
forAll(molPoints_, i)
{
molPositions[i] = molPoints_[i];
}
insertionScheme_.controlMolecules
(
molCloud_,
molsToControl,
bbcontrol_,
molPositions
);
if(deltaN_)
{
label nInserted = insertionScheme_.nInserted();
label nDeleted = insertionScheme_.nDeleted();
molsControlled_ += nInserted;
molsControlled_ -= nDeleted;
}
}
int WalkerControlBase::doNotBranch(int iter, MCWalkerConfiguration& W)
{
MCWalkerConfiguration::iterator it(W.begin());
MCWalkerConfiguration::iterator it_end(W.end());
RealType esum=0.0,e2sum=0.0,wsum=0.0,ecum=0.0, w2sum=0.0;
RealType r2_accepted=0.0,r2_proposed=0.0;
for(; it!=it_end; ++it)
{
r2_accepted+=(*it)->Properties(R2ACCEPTED);
r2_proposed+=(*it)->Properties(R2PROPOSED);
RealType e((*it)->Properties(LOCALENERGY));
int nc= std::min(static_cast<int>((*it)->Multiplicity),MaxCopy);
RealType wgt((*it)->Weight);
esum += wgt*e;
e2sum += wgt*e*e;
wsum += wgt;
w2sum += wgt*wgt;
ecum += e;
}
//temp is an array to perform reduction operations
std::fill(curData.begin(),curData.end(),0);
curData[ENERGY_INDEX]=esum;
curData[ENERGY_SQ_INDEX]=e2sum;
curData[WALKERSIZE_INDEX]=W.getActiveWalkers();
curData[WEIGHT_INDEX]=wsum;
curData[EREF_INDEX]=ecum;
curData[R2ACCEPTED_INDEX]=r2_accepted;
curData[R2PROPOSED_INDEX]=r2_proposed;
myComm->allreduce(curData);
measureProperties(iter);
trialEnergy=EnsembleProperty.Energy;
W.EnsembleProperty=EnsembleProperty;
//return the current data
return W.getGlobalNumWalkers();
}
int WalkerControlBase::doNotBranch(int iter, MCWalkerConfiguration& W)
{
MCWalkerConfiguration::iterator it(W.begin());
MCWalkerConfiguration::iterator it_end(W.end());
RealType esum=0.0,e2sum=0.0,wsum=0.0,ecum=0.0, w2sum=0.0, besum=0.0, bwgtsum=0.0;
RealType r2_accepted=0.0,r2_proposed=0.0;
int nrn(0),ncr(0),nfn(0),ngoodfn(0);
for(; it!=it_end;++it)
{
bool inFN=(((*it)->ReleasedNodeAge)==0);
int nc= std::min(static_cast<int>((*it)->Multiplicity),MaxCopy);
if ((*it)->ReleasedNodeAge==1) ncr+=1;
else if ((*it)->ReleasedNodeAge==0)
{
nfn+=1;
ngoodfn+=nc;
}
r2_accepted+=(*it)->Properties(R2ACCEPTED);
r2_proposed+=(*it)->Properties(R2PROPOSED);
RealType e((*it)->Properties(LOCALENERGY));
RealType bfe((*it)->Properties(ALTERNATEENERGY));
RealType rnwgt(0.0);
if (inFN)
rnwgt=((*it)->Properties(SIGN));
else
nrn+=nc;
// RealType wgt((*it)->Weight);
RealType wgt(0.0);
if (inFN)
wgt=((*it)->Weight);
esum += wgt*e;
e2sum += wgt*e*e;
wsum += wgt;
w2sum += wgt*wgt;
ecum += e;
besum += bfe*rnwgt*wgt;
bwgtsum += rnwgt*wgt;
}
//temp is an array to perform reduction operations
std::fill(curData.begin(),curData.end(),0);
curData[ENERGY_INDEX]=esum;
curData[ENERGY_SQ_INDEX]=e2sum;
curData[WALKERSIZE_INDEX]=W.getActiveWalkers();
curData[WEIGHT_INDEX]=wsum;
curData[EREF_INDEX]=ecum;
curData[R2ACCEPTED_INDEX]=r2_accepted;
curData[R2PROPOSED_INDEX]=r2_proposed;
curData[FNSIZE_INDEX]=static_cast<RealType>(nfn);
curData[RNONESIZE_INDEX]=static_cast<RealType>(ncr);
curData[RNSIZE_INDEX]=nrn;
curData[B_ENERGY_INDEX]=besum;
curData[B_WGT_INDEX]=bwgtsum;
myComm->allreduce(curData);
measureProperties(iter);
trialEnergy=EnsembleProperty.Energy;
W.EnsembleProperty=EnsembleProperty;
return W.getActiveWalkers();
}