bool FWSingleOMP::run()
{
hdf_WGT_data.setFileName(xmlrootName);
hdf_OBS_data.setFileName(xmlrootName);
if (doWeights==1)
{
fillIDMatrix();
hdf_WGT_data.makeFile();
hdf_WGT_data.openFile();
hdf_WGT_data.addFW(0);
for (int i=0;i<Weights.size();i++) hdf_WGT_data.addStep(i,Weights[i]);
hdf_WGT_data.closeFW();
hdf_WGT_data.closeFile();
for(int ill=1;ill<weightLength;ill++)
{
transferParentsOneGeneration();
FWOneStep();
// WeightHistory.push_back(Weights);
hdf_WGT_data.openFile();
hdf_WGT_data.addFW(ill);
for (int i=0;i<Weights.size();i++) hdf_WGT_data.addStep(i,Weights[i]);
hdf_WGT_data.closeFW();
hdf_WGT_data.closeFile();
}
}
else
{
fillIDMatrix();
// find weight length from the weight file
hid_t f_file = H5Fopen(hdf_WGT_data.getFileName().c_str(),H5F_ACC_RDONLY,H5P_DEFAULT);
hsize_t numGrps = 0;
H5Gget_num_objs(f_file, &numGrps);
weightLength = static_cast<int> (numGrps)-1;
if (H5Fclose(f_file)>-1) f_file=-1;
if (verbose>0) app_log()<<" weightLength "<<weightLength<<endl;
}
if (verbose>0) app_log()<<" Done Computing Weights"<<endl;
if (doObservables==1)
{
int nprops = H.sizeOfObservables();//local energy, local potnetial and all hamiltonian elements
int FirstHamiltonian = H.startIndex();
// vector<vector<vector<RealType> > > savedValues;
int nelectrons = W[0]->R.size();
int nfloats=OHMMS_DIM*nelectrons;
// W.clearEnsemble();
makeClones(W,Psi,H);
vector<ForwardWalkingData* > FWvector;
for(int ip=0; ip<NumThreads; ip++) FWvector.push_back(new ForwardWalkingData(nelectrons));
if (myComm->rank()==0) hdf_OBS_data.makeFile();
hdf_float_data.openFile(fname.str());
for(int step=0;step<numSteps;step++)
{
hdf_float_data.setStep(step);
vector<RealType> stepObservables(walkersPerBlock[step]*(nprops+2), 0);
for(int wstep=0; wstep<walkersPerBlock[step];)
{
vector<float> ThreadsCoordinate(NumThreads*nfloats);
int nwalkthread = hdf_float_data.getFloat(wstep*nfloats, (wstep+NumThreads)*nfloats, ThreadsCoordinate) / nfloats;
// for(int j=0;j<ThreadsCoordinate.size();j++)cout<<ThreadsCoordinate[j]<<" ";
// cout<<endl;
#pragma omp parallel for
for(int ip=0; ip<nwalkthread; ip++)
{
vector<float> SINGLEcoordinate(0);
vector<float>::iterator TCB1(ThreadsCoordinate.begin()+ip*nfloats), TCB2(ThreadsCoordinate.begin()+(1+ip)*nfloats);
SINGLEcoordinate.insert(SINGLEcoordinate.begin(),TCB1,TCB2);
FWvector[ip]->fromFloat(SINGLEcoordinate);
wClones[ip]->R=FWvector[ip]->Pos;
wClones[ip]->update();
RealType logpsi(psiClones[ip]->evaluateLog(*wClones[ip]));
RealType eloc=hClones[ip]->evaluate( *wClones[ip] );
hClones[ip]->auxHevaluate(*wClones[ip]);
int indx=(wstep+ip)*(nprops+2);
stepObservables[indx]= eloc;
stepObservables[indx+1]= hClones[ip]->getLocalPotential();
for(int i=0;i<nprops;i++) stepObservables[indx+i+2] = hClones[ip]->getObservable(i) ;
}
wstep+=nwalkthread;
for(int ip=0; ip<NumThreads; ip++) wClones[ip]->resetCollectables();
}
hdf_OBS_data.openFile();
hdf_OBS_data.addStep(step, stepObservables);
hdf_OBS_data.closeFile();
// savedValues.push_back(stepObservables);
hdf_float_data.endStep();
if (verbose >1) cout<<"Done with step: "<<step<<endl;
}
}
if(doDat>=1)
{
vector<int> Dimensions(4);
hdf_WGT_data.openFile();
hdf_OBS_data.openFile();
Estimators->start(weightLength,1);
int nprops;
if (doObservables==1) nprops = H.sizeOfObservables()+2;
else
{
int Noo = hdf_OBS_data.numObsStep(0);
int Nwl = hdf_WGT_data.numWgtStep(0);
nprops = Noo/Nwl;
}
for(int ill=0;ill<weightLength;ill++)
{
Dimensions[0]=ill;
Dimensions[1]= nprops ;
Dimensions[2]=numSteps;
Dimensions[3]=startStep;
Estimators->startBlock(1);
Estimators->accumulate(hdf_OBS_data,hdf_WGT_data,Dimensions);
Estimators->stopBlock(getNumberOfSamples(ill));
}
hdf_OBS_data.closeFile();
hdf_WGT_data.closeFile();
Estimators->stop();
}
return true;
}
bool FWSingle::run()
{
Estimators->start(weightLength,1);
fillIDMatrix();
//we do this once because we only want to link parents to parents if we need to
// if (verbose>1) app_log()<<" getting weights for generation "<<gensTransferred<<endl;
vector<vector<vector<int> > > WeightHistory;
WeightHistory.push_back(Weights);
for(int ill=1; ill<weightLength; ill++)
{
transferParentsOneGeneration();
FWOneStep();
WeightHistory.push_back(Weights);
}
if (verbose>0)
app_log()<<" Done Computing Weights"<<endl;
int nprops = H.sizeOfObservables();//local energy, local potnetial and all hamiltonian elements
int FirstHamiltonian = H.startIndex();
vector<vector<vector<RealType> > > savedValues;
int nelectrons = W[0]->R.size();
int nfloats=OHMMS_DIM*nelectrons;
ForwardWalkingData fwer;
fwer.resize(nelectrons);
// MCWalkerConfiguration* savedW = new MCWalkerConfiguration(W);
for(int step=0; step<numSteps; step++)
{
vector<float> ALLcoordinates;
readInFloat(step,ALLcoordinates);
vector<float> SINGLEcoordinate(nfloats);
vector<float>::iterator fgg(ALLcoordinates.begin()), fgg2(ALLcoordinates.begin()+nfloats);
W.resetCollectables();
vector<vector<RealType> > stepObservables;
for(int wstep=0; wstep<walkersPerBlock[step]; wstep++)
{
std::copy( fgg,fgg2,SINGLEcoordinate.begin());
fwer.fromFloat(SINGLEcoordinate);
W.R=fwer.Pos;
fgg+=nfloats;
fgg2+=nfloats;
W.update();
RealType logpsi(Psi.evaluateLog(W));
RealType eloc=H.evaluate( W );
// (*W[0]).resetProperty(logpsi,1,eloc);
H.auxHevaluate(W);
H.saveProperty(W.getPropertyBase());
vector<RealType> walkerObservables(nprops+2,0);
walkerObservables[0]= eloc;
walkerObservables[1]= H.getLocalPotential();
const RealType* restrict ePtr = W.getPropertyBase();
for(int i=0; i<nprops; i++)
walkerObservables[i+2] = ePtr[FirstHamiltonian+i] ;
stepObservables.push_back(walkerObservables);
}
savedValues.push_back(stepObservables);
}
for(int ill=0; ill<weightLength; ill++)
{
Estimators->startBlock(1);
Estimators->accumulate(savedValues,WeightHistory[ill],getNumberOfSamples(ill));
Estimators->stopBlock(getNumberOfSamples(ill));
}
Estimators->stop();
return true;
}
