bool VMCParticleByParticle::run() {
Estimators->reportHeader(AppendRun);
Estimators->reset();
IndexType block = 0;
m_oneover2tau = 0.5/Tau;
m_sqrttau = sqrt(Tau);
G.resize(W.getTotalNum());
dG.resize(W.getTotalNum());
L.resize(W.getTotalNum());
dL.resize(W.getTotalNum());
nAcceptTot = 0;
nRejectTot = 0;
do {
IndexType step = 0;
nAccept = 0; nReject=0;
nAllRejected = 0;
Estimators->startBlock();
do {
advanceWalkerByWalker();
++step;++CurrentStep;
Estimators->accumulate(W);
if(CurrentStep%100 == 0) updateWalkers();
} while(step<nSteps);
Estimators->stopBlock(static_cast<RealType>(nAccept)/static_cast<RealType>(nAccept+nReject));
nAcceptTot += nAccept;
nRejectTot += nReject;
branchEngine->accumulate(Estimators->average(0),1.0);
nAccept = 0; nReject = 0;
++block;
//record the current configuration
recordBlock(block);
} while(block<nBlocks);
//Need MPI-IO
app_log() << "Ratio = "
<< static_cast<RealType>(nAcceptTot)/static_cast<RealType>(nAcceptTot+nRejectTot)
<< endl;
//finalize a qmc section
return finalize(block);
}
/** Advance the walkers nblocks*nsteps timesteps.
* @param nblocks number of blocks
* @param nsteps number of steps
* @param tau the timestep
*
* For each timestep:
* <ul>
* <li> Move all the particles of a walker.
* <li> Calculate the properties for the new walker configuration.
* <li> Accept/reject the new configuration.
* <li> Accumulate the estimators.
* <li> Update the trial energy \f$ E_T. \f$
* <li> Branch the population of walkers (birth/death algorithm).
* </ul>
* For each block:
* <ul>
* <li> Flush the estimators and print to file.
* <li> Update the estimate of the local energy.
* <li> (Optional) Print the ensemble of walker configurations.
* </ul>
* Default mode: Print the ensemble of walker configurations
* at the end of the run.
*/
bool DMCWOS::run() {
//create a distance table for one walker
//DistanceTable::create(1);
//deltaR.resize(W.getTotalNum());
//drift.resize(W.getTotalNum());
//if(put(qmc_node)){
// extract the WOS potential and reset the parameters for DMC
wos_ref = dynamic_cast<WOSPotential*>(H.getHamiltonian("wos"));
if(wos_ref) {
cout << wos_ref->m_runs << '\t' << wos_ref->m_norm << endl;
wos_ref->set_mrun(wos_ref->dmc_runs);
cout << "Using " << wos_ref->m_runs << " runners/walker for DMC" << endl;
H.setTau(Tau);
Tau_var = Tau;
} else {
H.setTau(0.0);
Tau_var = 0.0;
}
MolecuFixedNodeBranch<RealType> brancher(Tau,W.getActiveWalkers());
brancher.put(qmc_node,LogOut);
if(BranchInfo != "default") brancher.read(BranchInfo);
//set the data members to start a new run
// getReady();
int PopIndex, E_TIndex;
Estimators.resetReportSettings(RootName);
AcceptIndex = Estimators.addColumn("AcceptRatio");
PopIndex = Estimators.addColumn("Population");
E_TIndex = Estimators.addColumn("E_T");
Estimators.reportHeader();
MCWalkerConfiguration::iterator it = W.begin();
MCWalkerConfiguration::iterator it_end = W.end();
while(it != it_end) {
(*it)->Properties(WEIGHT) = 1.0;
(*it)->Properties(MULTIPLICITY) = 1.0;
++it;
}
/*if VMC/DMC directly preceded DMC (Counter > 0) then
use the average value of the energy estimator for
the reference energy of the brancher*/
if(Counter) {
RealType e_ref = W.getLocalEnergy();
LOGMSG("Overwriting the reference energy by the local energy " << e_ref)
brancher.setEguess(e_ref);
}
IndexType block = 0;
Pooma::Clock timer;
int Population = W.getActiveWalkers();
int tPopulation = W.getActiveWalkers();
RealType Eest = brancher.E_T;
IndexType nAcceptTot = 0;
IndexType nRejectTot = 0;
do {
IndexType step = 0;
timer.start();
do {
Population = W.getActiveWalkers();
advanceWalkerByWalker(brancher);
step++; CurrentStep++;
Estimators.accumulate(W);
//E_T = brancher.update(Population,Eest);
Eest = brancher.update(Population,Eest);
brancher.branch(CurrentStep,W);
} while(step<nSteps);
timer.stop();
nAcceptTot += nAccept;
nRejectTot += nReject;
Estimators.flush();
Estimators.setColumn(PopIndex,static_cast<double>(Population));
Estimators.setColumn(E_TIndex,Eest);
Estimators.setColumn(AcceptIndex,
static_cast<double>(nAccept)/static_cast<double>(nAccept+nReject));
Estimators.report(CurrentStep);
LogOut->getStream() << "Block " << block << " " << timer.cpu_time()
<< " " << Population << endl;
Eest = Estimators.average(0);
nAccept = 0; nReject = 0;
block++;
if(pStride) {
//create an output engine: could accumulate the configurations
HDFWalkerOutput WO(RootName);
WO.get(W);
brancher.write(WO.getGroupID());
}
W.reset();
} while(block<nBlocks);
LogOut->getStream()
<< "ratio = " << static_cast<double>(nAcceptTot)/static_cast<double>(nAcceptTot+nRejectTot)
<< endl;
if(!pStride) {
//create an output engine: could accumulate the configurations
HDFWalkerOutput WO(RootName);
WO.get(W);
brancher.write(WO.getGroupID());
}
Estimators.finalize();
return true;
//} else
// return false;
}
/** Run the VMC algorithm.
* \param nblocks number of blocks
* \param nsteps number of steps
* \param tau the timestep
*
* Advance the walkers nblocks*nsteps timesteps.
* For each timestep:
* <ul>
* <li> Move all the particles of a walker.
* <li> Calculate the properties for the new walker configuration.
* <li> Accept/reject the new configuration.
* <li> Accumulate the estimators.
* </ul>
* For each block:
* <ul>
* <li> Flush the estimators and print to file.
* <li> (Optional) Print the ensemble of walker configurations.
* </ul>
*
* Default mode: Print the ensemble of walker configurations
* at the end of the run.
*/
bool VMC::run() {
#ifdef MOVE_ONE
DistanceTable::create(1);
#else
DistanceTable::create(W.getActiveWalkers());
Psi.resizeByWalkers(W.getActiveWalkers());
#endif
if(put(qmc_node)){
//set the data members to start a new run
getReady();
//probably unnecessary
for(MCWalkerConfiguration::iterator it = W.begin();
it != W.end(); ++it) {
(*it)->Properties(Weight) = 1.0;
}
Estimators.reset();
//create an output engine
HDFWalkerOutput WO(RootName);
IndexType block = 0;
Pooma::Clock timer;
double wh=0.0;
IndexType accstep=0;
IndexType nAcceptTot = 0;
IndexType nRejectTot = 0;
do {
IndexType step = 0;
timer.start();
nAccept = 0; nReject=0;
do {
#ifdef MOVE_ONE
advanceWalkerByWalker();
#else
advanceAllWalkers();
#endif
step++;accstep++;
Estimators.accumulate(W);
} while(step<nSteps);
timer.stop();
nAcceptTot += nAccept;
nRejectTot += nReject;
Estimators.flush();
Estimators.setColumn(AcceptIndex,
static_cast<double>(nAccept)/static_cast<double>(nAccept+nReject));
Estimators.report(accstep);
LogOut->getStream() << "Block " << block << " " << timer.cpu_time() << endl;
if(pStride) WO.get(W);
nAccept = 0; nReject = 0;
block++;
} while(block<nBlocks);
LogOut->getStream()
<< "Ratio = "
<< static_cast<double>(nAcceptTot)/static_cast<double>(nAcceptTot+nRejectTot)
<< endl;
if(!pStride) WO.get(W);
Estimators.finalize();
return true;
} else {
ERRORMSG("Error with Input")
return false;
}
}
/** Run the VMCMultiple algorithm.
*
* Similar to VMC::run
*/
bool VMCMultiple::run()
{
//TEST CACHE
//Estimators->reportHeader(AppendRun);
bool require_register=false;
//Check if we need to update the norm of the wave functions
vector<RealType> tmpNorm(nPsi);
if(equilBlocks > 0)
{
for(int ipsi=0; ipsi< nPsi; ipsi++)
{
Norm[ipsi]=1.0;
tmpNorm[ipsi]=0.0;
}
}
else
{
for(int ipsi=0; ipsi< nPsi; ipsi++)
Norm[ipsi]=std::exp(branchEngine->LogNorm[ipsi]);
}
//this is where the first values are evaulated
multiEstimator->initialize(W,H1,Psi1,Tau,Norm,require_register);
//TEST CACHE
//Estimators->reset();
Estimators->start(nBlocks);
//TEST CACHE
IndexType block = 0;
double wh=0.0;
IndexType nAcceptTot = 0;
IndexType nRejectTot = 0;
do
{
IndexType step = 0;
nAccept = 0;
nReject=0;
Estimators->startBlock(nSteps);
do
{
advanceWalkerByWalker();
step++;
CurrentStep++;
Estimators->accumulate(W);
}
while(step<nSteps);
//Modify Norm.
if(block < equilBlocks)
{
for(int ipsi=0; ipsi< nPsi; ipsi++)
{
tmpNorm[ipsi]+=multiEstimator->esum(ipsi,MultipleEnergyEstimator::WEIGHT_INDEX);
}
if(block==(equilBlocks-1) || block==(nBlocks-1))
{
RealType SumNorm(0.e0);
for(int ipsi=0; ipsi< nPsi; ipsi++)
SumNorm+=tmpNorm[ipsi];
for(int ipsi=0; ipsi< nPsi; ipsi++)
{
Norm[ipsi]=tmpNorm[ipsi]/SumNorm;
branchEngine->LogNorm[ipsi]=std::log(Norm[ipsi]);
}
}
}
Estimators->stopBlock(nAccept/static_cast<RealType>(nAccept+nReject));
nAcceptTot += nAccept;
nRejectTot += nReject;
nAccept = 0;
nReject = 0;
block++;
//record the current configuration
recordBlock(block);
}
while(block<nBlocks);
//Need MPI-IO
app_log() << "Ratio = "
<< static_cast<double>(nAcceptTot)/static_cast<double>(nAcceptTot+nRejectTot)
<< endl;
//finalize a qmc section
return finalize(block);
}
