VMCUpdatePbyP::RealType VMCUpdatePbyP::advanceWalkerForEE(Walker_t& w1, vector<PosType>& dR, vector<int>& iats, vector<int>& rs, vector<RealType>& ratios)
{
Walker_t::Buffer_t& w_buffer(w1.DataSet);
W.loadWalker(w1,true);
Psi.copyFromBuffer(W,w_buffer);
vector<RealType> runningratio(3,1.0);
int sh(0);
int nshells(ratios.size()/3);
vector<RealType> orb_ratios;
// accumulate ratios on the way there
for(int itz(0); itz<(iats.size()-1); itz++)
{
int iat=iats[itz];
W.makeMove(iat,dR[itz]);
RealType ratio = Psi.ratioVector(W,iat,orb_ratios);
runningratio[0]*=ratio;
runningratio[1]*=orb_ratios[0];
runningratio[2]*=ratio/orb_ratios[0];
W.acceptMove(iat);
Psi.acceptMove(W,iat);
while(itz+1==rs[sh])
{
ratios[sh]=runningratio[0];
ratios[nshells+sh]=runningratio[1];
ratios[nshells*2+sh++]=runningratio[2];
}
}
//we get to reject the last move
{
int iat=iats[iats.size()-1];
W.makeMove(iat,dR[iats.size()-1]);
RealType ratio = Psi.ratioVector(W,iat,orb_ratios);
runningratio[0]*=ratio;
runningratio[1]*=orb_ratios[0];
runningratio[2]*=ratio/orb_ratios[0];
W.rejectMove(iat);
Psi.rejectMove(iat);
while(nshells*2+sh < ratios.size())
{
ratios[sh]=runningratio[0];
ratios[nshells+sh]=runningratio[1];
ratios[nshells*2+sh++]=runningratio[2];
}
}
// put the particles back
for(int itz(0); itz<iats.size(); itz++)
dR[itz]*=-1;
for(int itz(iats.size()-2); itz>=0; itz--)
{
int iat=iats[itz];
W.makeMove(iat,dR[itz]);
RealType ratio = Psi.ratio(W,iat);
W.acceptMove(iat);
Psi.acceptMove(W,iat);
}
// Psi.updateBuffer(W,w_buffer,false);
// W.saveWalker(thisWalker);
return runningratio[0];
}
void VMCUpdatePbyP::advanceWalkers(WalkerIter_t it, WalkerIter_t it_end)
{
while(it != it_end)
{
Walker_t& thisWalker(**it);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
W.R = thisWalker.R;
w_buffer.rewind();
W.copyFromBuffer(w_buffer);
Psi.copyFromBuffer(W,w_buffer);
RealType psi_old = thisWalker.Properties(SIGN);
RealType psi = psi_old;
for(int iter=0; iter<nSubSteps; iter++) {
makeGaussRandomWithEngine(deltaR,RandomGen);
bool stucked=true;
for(int iat=0; iat<W.getTotalNum(); iat++) {
PosType dr = m_sqrttau*deltaR[iat];
PosType newpos = W.makeMove(iat,dr);
RealType ratio = Psi.ratio(W,iat);
RealType prob = std::min(1.0e0,ratio*ratio);
if(RandomGen() < prob) {
stucked=false;
++nAccept;
W.acceptMove(iat);
Psi.acceptMove(W,iat);
} else {
++nReject;
W.rejectMove(iat);
Psi.rejectMove(iat);
}
}
if(stucked) {
++nAllRejected;
}
}
thisWalker.R = W.R;
w_buffer.rewind();
W.updateBuffer(w_buffer);
RealType logpsi = Psi.updateBuffer(W,w_buffer);
//W.copyToBuffer(w_buffer);
//RealType logpsi = Psi.evaluate(W,w_buffer);
RealType eloc=H.evaluate(W);
thisWalker.resetProperty(logpsi,Psi.getPhase(),eloc);
H.saveProperty(thisWalker.getPropertyBase());
++it;
}
}
void CSUpdateBase::updateCSWalkers(WalkerIter_t it, WalkerIter_t it_end)
{
int iw=0;
while(it != it_end)
{
Walker_t& thisWalker(**it);
Walker_t::Buffer_t& w_buffer((*it)->DataSet);
w_buffer.rewind();
W.updateBuffer(**it,w_buffer);
//evalaute the wavefunction and hamiltonian
for(int ipsi=0; ipsi< nPsi; ipsi++)
{
//Need to modify the return value of OrbitalBase::registerData
logpsi[ipsi]=Psi1[ipsi]->updateBuffer(W,(*it)->DataSet);
Psi1[ipsi]->G=W.G;
thisWalker.Properties(ipsi,LOGPSI)=logpsi[ipsi];
thisWalker.Properties(ipsi,LOCALENERGY)=H1[ipsi]->evaluate(W);
H1[ipsi]->saveProperty(thisWalker.getPropertyBase(ipsi));
sumratio[ipsi]=1.0;
}
int indexij(0);
RealType *rPtr=ratioIJ[iw];
for(int ipsi=0; ipsi< nPsi-1; ipsi++)
{
for(int jpsi=ipsi+1; jpsi< nPsi; jpsi++)
{
RealType r=std::exp(2.0*(logpsi[jpsi]-logpsi[ipsi]));
rPtr[indexij++]=r*avgNorm[ipsi]/avgNorm[jpsi];
sumratio[ipsi] += r;
sumratio[jpsi] += 1.0/r;
}
}
//Re-use Multiplicity as the sumratio
thisWalker.Multiplicity=sumratio[0];
for(int ipsi=0; ipsi< nPsi; ipsi++)
{
thisWalker.Properties(ipsi,UMBRELLAWEIGHT)
= invsumratio[ipsi] =1.0/sumratio[ipsi];
}
//DON't forget DRIFT!!!
thisWalker.Drift=0.0;
if(useDrift)
{
for(int ipsi=0; ipsi< nPsi; ipsi++)
PAOps<RealType,DIM>::axpy(invsumratio[ipsi],Psi1[ipsi]->G,thisWalker.Drift);
setScaledDrift(Tau,thisWalker.Drift);
}
++it;
++iw;
}
}
void CompositeEstimatorSet::accumulate(MCWalkerConfiguration& W,
MCWalkerConfiguration::iterator wit,
MCWalkerConfiguration::iterator wit_end,
RealType wgtnorm)
{
//initialize temporary data
for(int i=0; i< Estimators.size(); i++) Estimators[i]->startAccumulate();
typedef MCWalkerConfiguration::Walker_t Walker_t;
if(W.updatePbyP())
{
while(wit != wit_end)
{
Walker_t& thisWalker(**wit);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
w_buffer.rewind();
W.copyFromBuffer(w_buffer);
for(int i=0; i< Estimators.size(); i++) Estimators[i]->accumulate(W);
++wit;
}
}
else
{
while(wit != wit_end)
{
Walker_t& thisWalker(**wit);
W.R=thisWalker.R;
W.update();
for(int i=0; i< Estimators.size(); i++) Estimators[i]->accumulate(W);
++wit;
}
}
for(int i=0; i< Estimators.size(); i++) Estimators[i]->stopAccumulate(wgtnorm);
//curSteps++;
}
void VMCParticleByParticle::runBlockWithDrift() {
IndexType step = 0;
MCWalkerConfiguration::iterator it_end(W.end());
do {
//advanceWalkerByWalker();
MCWalkerConfiguration::iterator it(W.begin());
while(it != it_end) {
//MCWalkerConfiguration::WalkerData_t& w_buffer = *(W.DataSet[iwalker]);
Walker_t& thisWalker(**it);
Buffer_t& w_buffer(thisWalker.DataSet);
W.R = thisWalker.R;
w_buffer.rewind();
W.copyFromBuffer(w_buffer);
Psi.copyFromBuffer(W,w_buffer);
RealType psi_old = thisWalker.Properties(SIGN);
RealType psi = psi_old;
//create a 3N-Dimensional Gaussian with variance=1
makeGaussRandom(deltaR);
bool moved = false;
for(int iat=0; iat<W.getTotalNum(); iat++) {
PosType dr = m_sqrttau*deltaR[iat]+thisWalker.Drift[iat];
PosType newpos = W.makeMove(iat,dr);
//RealType ratio = Psi.ratio(W,iat);
RealType ratio = Psi.ratio(W,iat,dG,dL);
G = W.G+dG;
//RealType forwardGF = exp(-0.5*dot(deltaR[iat],deltaR[iat]));
//dr = (*it)->R[iat]-newpos-Tau*G[iat];
//RealType backwardGF = exp(-oneover2tau*dot(dr,dr));
RealType logGf = -0.5e0*dot(deltaR[iat],deltaR[iat]);
RealType scale=getDriftScale(Tau,G);
//COMPLEX WARNING
//dr = thisWalker.R[iat]-newpos-scale*G[iat];
dr = thisWalker.R[iat]-newpos-scale*real(G[iat]);
RealType logGb = -m_oneover2tau*dot(dr,dr);
RealType prob = std::min(1.0e0,ratio*ratio*exp(logGb-logGf));
//alternatively
if(Random() < prob) {
moved = true;
++nAccept;
W.acceptMove(iat);
Psi.acceptMove(W,iat);
W.G = G;
W.L += dL;
//thisWalker.Drift = scale*G;
assignDrift(scale,G,thisWalker.Drift);
} else {
++nReject;
W.rejectMove(iat); Psi.rejectMove(iat);
}
}
if(moved) {
w_buffer.rewind();
W.copyToBuffer(w_buffer);
psi = Psi.evaluate(W,w_buffer);
thisWalker.R = W.R;
RealType eloc=H.evaluate(W);
thisWalker.resetProperty(log(abs(psi)), psi,eloc);
H.saveProperty(thisWalker.getPropertyBase());
}
else {
++nAllRejected;
}
++it;
}
++step;++CurrentStep;
Estimators->accumulate(W);
//if(CurrentStep%100 == 0) updateWalkers();
} while(step<nSteps);
}
void VMCParticleByParticle::runBlockWithoutDrift() {
IndexType step = 0;
MCWalkerConfiguration::iterator it_end(W.end());
do {
//advanceWalkerByWalker();
MCWalkerConfiguration::iterator it(W.begin());
while(it != it_end) {
//MCWalkerConfiguration::WalkerData_t& w_buffer = *(W.DataSet[iwalker]);
Walker_t& thisWalker(**it);
Buffer_t& w_buffer(thisWalker.DataSet);
W.R = thisWalker.R;
w_buffer.rewind();
W.copyFromBuffer(w_buffer);
Psi.copyFromBuffer(W,w_buffer);
RealType psi_old = thisWalker.Properties(SIGN);
RealType psi = psi_old;
for(int iter=0; iter<nSubSteps; iter++) {
makeGaussRandom(deltaR);
bool stucked=true;
for(int iat=0; iat<W.getTotalNum(); iat++) {
PosType dr = m_sqrttau*deltaR[iat];
PosType newpos = W.makeMove(iat,dr);
RealType ratio = Psi.ratio(W,iat);
//RealType ratio = Psi.ratio(W,iat,dG,dL);
RealType prob = std::min(1.0e0,ratio*ratio);
//alternatively
if(Random() < prob) {
stucked=false;
++nAccept;
W.acceptMove(iat);
Psi.acceptMove(W,iat);
//W.G+=dG;
//W.L+=dL;
} else {
++nReject;
W.rejectMove(iat);
Psi.rejectMove(iat);
}
}
if(stucked) {
++nAllRejected;
}
}
thisWalker.R = W.R;
w_buffer.rewind();
W.updateBuffer(w_buffer);
RealType logpsi = Psi.updateBuffer(W,w_buffer);
//W.copyToBuffer(w_buffer);
//RealType logpsi = Psi.evaluate(W,w_buffer);
RealType eloc=H.evaluate(W);
thisWalker.resetProperty(logpsi,Psi.getPhase(),eloc);
H.saveProperty(thisWalker.getPropertyBase());
++it;
}
++step;++CurrentStep;
Estimators->accumulate(W);
} while(step<nSteps);
}
bool DMCPeta::run() {
resetUpdateEngine();
//estimator is ready to collect data
Estimators->setCollectionMode(true);
Estimators->start(nBlocks,true);
Timer myclock;
IndexType block = 0;
IndexType numPtcls=W.getTotalNum();
RealType oneover2tau = 0.5/Tau;
RealType sqrttau = std::sqrt(Tau);
//temporary data to store differences
ParticleSet::ParticlePos_t deltaR(numPtcls);
ParticleSet::ParticleGradient_t G(numPtcls), dG(numPtcls);
ParticleSet::ParticleLaplacian_t L(numPtcls), dL(numPtcls);
CurrentStep = 0;
typedef MCWalkerConfiguration::iterator WalkerIter_t;
do // block
{
Mover->startBlock(nSteps);
for(IndexType step=0; step< nSteps; step++, CurrentStep+=BranchInterval)
{
for(IndexType interval=0; interval<BranchInterval; ++interval)
{
for(WalkerIter_t it=W.begin();it != W.end(); ++it)
{
//MCWalkerConfiguration::WalkerData_t& w_buffer = *(W.DataSet[iwalker]);
Walker_t& thisWalker(**it);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
W.R = thisWalker.R;
w_buffer.rewind();
W.copyFromBuffer(w_buffer);
Psi.copyFromBuffer(W,w_buffer);
//create a 3N-Dimensional Gaussian with variance=1
makeGaussRandomWithEngine(deltaR,Random);
int nAcceptTemp(0);
int nRejectTemp(0);
RealType eold(thisWalker.Properties(LOCALENERGY));
RealType enew(eold);
RealType rr_proposed=0.0;
RealType rr_accepted=0.0;
//loop over particles
for(int iat=0; iat<numPtcls; iat++)
{
PosType dr(sqrttau*deltaR[iat]+thisWalker.Drift[iat]);
PosType newpos(W.makeMove(iat,dr));
RealType ratio=Psi.ratio(W,iat,dG,dL);
RealType rr=dot(dr,dr);
rr_proposed+=rr;
if(branchEngine->phaseChanged(Psi.getPhaseDiff()))
{//node crossing detected
++nRejectTemp;
W.rejectMove(iat); Psi.rejectMove(iat);
}
else
{
G = W.G+dG;
RealType logGf = -0.5*dot(deltaR[iat],deltaR[iat]);
RealType scale=getDriftScale(Tau,G);
dr = thisWalker.R[iat]-newpos-scale*real(G[iat]);
RealType logGb = -oneover2tau*dot(dr,dr);
RealType prob = std::min(1.0,ratio*ratio*std::exp(logGb-logGf));
if(Random() < prob)
{//move is accepted
++nAcceptTemp;
W.acceptMove(iat);
Psi.acceptMove(W,iat);
W.G = G;
W.L += dL;
assignDrift(scale,G,thisWalker.Drift);
rr_accepted+=rr;
}
else
{
++nRejectTemp;
W.rejectMove(iat); Psi.rejectMove(iat);
}
}
}//for(int iat=0; iat<NumPtcl; iat++)
if(nAcceptTemp>0)
{//need to overwrite the walker properties
thisWalker.R = W.R;
w_buffer.rewind();
W.copyToBuffer(w_buffer);
//RealType psi = Psi.evaluate(W,w_buffer);
RealType logpsi = Psi.evaluateLog(W,w_buffer);
enew= H.evaluate(W);
//thisWalker.resetProperty(std::log(abs(psi)),psi,enew,rr_accepted,rr_proposed,1.0);
thisWalker.resetProperty(logpsi,Psi.getPhase(),enew,rr_accepted,rr_proposed,1.0 );
H.auxHevaluate(W,thisWalker);
H.saveProperty(thisWalker.getPropertyBase());
}
else
{
thisWalker.rejectedMove();
thisWalker.Age++;
rr_accepted=0.0;
enew=eold;//copy back old energy
}
thisWalker.Weight *= branchEngine->branchWeight(eold,enew);
nAccept += nAcceptTemp;
nReject += nRejectTemp;
}//for(WalkerIter_t it=W.begin();it != W.end(); ++it)
}//interval
//calculate multiplicity based on the weights: see QMCUpdateBase::setMultiplicity
Mover->setMultiplicity(W.begin(),W.end());
//time to branch: see SimpleFixedNodeBranch::branch
branchEngine->branch(CurrentStep,W);
if(storeConfigs && (CurrentStep%storeConfigs == 0)) {
ForwardWalkingHistory.storeConfigsForForwardWalking(W);
W.resetWalkerParents();
}
}//steps
++block;
Estimators->stopBlock(static_cast<RealType>(nAccept)/static_cast<RealType>(nAccept+nReject));
recordBlock(block);
} while(block<nBlocks && myclock.elapsed()<MaxCPUSecs);
Estimators->stop();
return finalize(block);
}
void CSVMCUpdatePbyP::advanceWalkers(WalkerIter_t it, WalkerIter_t it_end, bool measure)
{
int iwalker=0;
//only used locally
vector<RealType> ratio(nPsi), uw(nPsi);
while(it != it_end)
{ //Walkers loop
Walker_t& thisWalker(**it);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
W.R = thisWalker.R;
w_buffer.rewind();
// Copy walker info in W
W.copyFromBuffer(w_buffer);
for(int ipsi=0; ipsi<nPsi; ipsi++){
// Copy wave function info in W and Psi1
Psi1[ipsi]->copyFromBuffer(W,w_buffer);
Psi1[ipsi]->G=W.G;
Psi1[ipsi]->L=W.L;
}
makeGaussRandomWithEngine(deltaR,RandomGen);
for(int ipsi=0; ipsi<nPsi; ipsi++)
{
uw[ipsi]= thisWalker.Properties(ipsi,UMBRELLAWEIGHT);
}
// Point to the correct walker in the ratioij buffer
RealType* restrict ratioijPtr=ratioIJ[iwalker];
bool moved = false;
for(int iat=0; iat<W.getTotalNum(); iat++) { //Particles loop
PosType dr = m_sqrttau*deltaR[iat];
PosType newpos = W.makeMove(iat,dr);
RealType ratio_check=1.0;
for(int ipsi=0; ipsi<nPsi; ipsi++)
{
// Compute ratios before and after the move
ratio_check *= ratio[ipsi] = Psi1[ipsi]->ratio(W,iat,*G1[ipsi],*L1[ipsi]);
logpsi[ipsi]=std::log(ratio[ipsi]*ratio[ipsi]);
// Compute Gradient in new position
//*G1[ipsi]=Psi1[ipsi]->G + dG;
// Initialize: sumratio[i]=(Psi[i]/Psi[i])^2=1.0
sumratio[ipsi]=1.0;
}
bool accept_move=false;
if(ratio_check>1e-12)//if any ratio is too small, reject the move automatically
{
int indexij(0);
// Compute new (Psi[i]/Psi[j])^2 and their sum
for(int ipsi=0; ipsi< nPsi-1; ipsi++)
{
for(int jpsi=ipsi+1; jpsi < nPsi; jpsi++, indexij++)
{
// Ratio between norms is already included in ratioijPtr from initialize.
RealType rji=std::exp(logpsi[jpsi]-logpsi[ipsi])*ratioijPtr[indexij];
instRij[indexij]=rji;
//ratioij[indexij]=rji;
sumratio[ipsi] += rji;
sumratio[jpsi] += 1.0/rji;
}
}
// Evaluate new Umbrella Weight
for(int ipsi=0; ipsi< nPsi ;ipsi++) invsumratio[ipsi]=1.0/sumratio[ipsi];
RealType td=ratio[0]*ratio[0]*sumratio[0]/(*it)->Multiplicity;
accept_move=Random()<std::min(1.0,td);
}
//RealType prob = std::min(1.0,td);
//if(Random() < prob)
if(accept_move)
{
/* Electron move is accepted. Update:
-ratio (Psi[i]/Psi[j])^2 for this walker
-Gradient and laplacian for each Psi1[i]
-Drift
-buffered info for each Psi1[i]*/
moved = true;
++nAccept;
W.acceptMove(iat);
// Update Buffer for (Psi[i]/Psi[j])^2
std::copy(instRij.begin(),instRij.end(),ratioijPtr);
// copy new Umbrella weight for averages
uw=invsumratio;
// Store sumratio for next Accept/Reject step to Multiplicity
//thisWalker.Properties(SUMRATIO)=sumratio[0];
thisWalker.Multiplicity=sumratio[0];
for(int ipsi=0; ipsi< nPsi; ipsi++)
{
//Update local Psi1[i] buffer for the next move
Psi1[ipsi]->acceptMove(W,iat);
//Update G and L in Psi1[i]
//Psi1[ipsi]->G = *G1[ipsi];
Psi1[ipsi]->G += *G1[ipsi];
Psi1[ipsi]->L += *L1[ipsi];
thisWalker.Properties(ipsi,LOGPSI)+=std::log(abs(ratio[ipsi]));
}
} else {
++nReject;
W.rejectMove(iat);
for(int ipsi=0; ipsi< nPsi; ipsi++)
Psi1[ipsi]->rejectMove(iat);
}
}
if(moved) {
/* The walker moved: Info are copied back to buffers:
-copy (Psi[i]/Psi[j])^2 to ratioijBuffer
-Gradient and laplacian for each Psi1[i]
-Drift
-buffered info for each Psi1[i]
Physical properties are updated */
(*it)->Age=0;
(*it)->R = W.R;
w_buffer.rewind();
W.copyToBuffer(w_buffer);
for(int ipsi=0; ipsi< nPsi; ipsi++){
W.G=Psi1[ipsi]->G;
W.L=Psi1[ipsi]->L;
//ValueType psi = Psi1[ipsi]->evaluate(W,w_buffer);
ValueType logpsi = Psi1[ipsi]->evaluateLog(W,w_buffer);
RealType et = H1[ipsi]->evaluate(W);
//multiEstimator->updateSample(iwalker,ipsi,et,UmbrellaWeight[ipsi]);
//Properties is used for UmbrellaWeight and UmbrellaEnergy
thisWalker.Properties(ipsi,UMBRELLAWEIGHT)=uw[ipsi];
thisWalker.Properties(ipsi,LOCALENERGY)=et;
H1[ipsi]->saveProperty(thisWalker.getPropertyBase(ipsi));
}
}
else
{
++nAllRejected;
}
++it; ++iwalker;
}
}
void VMCUpdatePbyPWithDrift::advanceWalkers(WalkerIter_t it, WalkerIter_t it_end)
{
while(it != it_end)
{
Walker_t& thisWalker(**it);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
W.R = thisWalker.R;
w_buffer.rewind();
W.copyFromBuffer(w_buffer);
Psi.copyFromBuffer(W,w_buffer);
RealType psi_old = thisWalker.Properties(SIGN);
RealType psi = psi_old;
//create a 3N-Dimensional Gaussian with variance=1
makeGaussRandomWithEngine(deltaR,RandomGen);
bool moved = false;
for(int iat=0; iat<W.getTotalNum(); iat++) {
PosType dr = m_sqrttau*deltaR[iat]+thisWalker.Drift[iat];
PosType newpos = W.makeMove(iat,dr);
//RealType ratio = Psi.ratio(W,iat);
RealType ratio = Psi.ratio(W,iat,dG,dL);
G = W.G+dG;
//RealType forwardGF = exp(-0.5*dot(deltaR[iat],deltaR[iat]));
//dr = (*it)->R[iat]-newpos-Tau*G[iat];
//RealType backwardGF = exp(-oneover2tau*dot(dr,dr));
RealType logGf = -0.5e0*dot(deltaR[iat],deltaR[iat]);
RealType scale=getDriftScale(Tau,G);
//COMPLEX WARNING
//dr = thisWalker.R[iat]-newpos-scale*G[iat];
dr = thisWalker.R[iat]-newpos-scale*real(G[iat]);
RealType logGb = -m_oneover2tau*dot(dr,dr);
RealType prob = std::min(1.0e0,ratio*ratio*exp(logGb-logGf));
//alternatively
if(RandomGen() < prob) {
moved = true;
++nAccept;
W.acceptMove(iat);
Psi.acceptMove(W,iat);
W.G = G;
W.L += dL;
//thisWalker.Drift = scale*G;
assignDrift(scale,G,thisWalker.Drift);
} else {
++nReject;
W.rejectMove(iat); Psi.rejectMove(iat);
}
}
if(moved) {
w_buffer.rewind();
W.copyToBuffer(w_buffer);
psi = Psi.evaluate(W,w_buffer);
thisWalker.R = W.R;
RealType eloc=H.evaluate(W);
thisWalker.resetProperty(log(abs(psi)), psi,eloc);
H.saveProperty(thisWalker.getPropertyBase());
}
else {
++nAllRejected;
}
++it;
}
}
bool DMCOMPOPT::run()
{
bool variablePop = (Reconfiguration == "no");
resetUpdateEngines();
//estimator does not need to collect data
Estimators->setCollectionMode(true);
Estimators->start(nBlocks);
for(int ip=0; ip<NumThreads; ip++)
Movers[ip]->startRun(nBlocks,false);
Timer myclock;
IndexType block = 0;
IndexType updatePeriod=(QMCDriverMode[QMC_UPDATE_MODE])?Period4CheckProperties:(nBlocks+1)*nSteps;
int nsampls(0);
int g_nsampls(0);
do // block
{
Estimators->startBlock(nSteps);
for(int ip=0; ip<NumThreads; ip++)
Movers[ip]->startBlock(nSteps);
IndexType step = 0;
for(IndexType step=0; step< nSteps; ++step, CurrentStep+=BranchInterval)
{
#pragma omp parallel
{
int ip=omp_get_thread_num();
int now=CurrentStep;
MCWalkerConfiguration::iterator wit(W.begin()+wPerNode[ip]), wit_first(W.begin()+wPerNode[ip]), wit2(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
for(int interval = 0; interval<BranchInterval-1; ++interval,++now)
{
Movers[ip]->advanceWalkers(wit,wit_end,false);
while(wit2!=wit_end)
{
(**wit2).addPropertyHistoryPoint(Eindx,(**wit2).getPropertyBase()[LOCALENERGY]);
wit2++;
}
wit2=wit_first;
if (Period4WalkerDump&&((now+1)%myPeriod4WalkerDump==0))
{
wClones[ip]->saveEnsemble(wit2,wit_end);
#pragma omp master
nsampls+=W.getActiveWalkers();
}
}
wClones[ip]->resetCollectables();
Movers[ip]->advanceWalkers(wit,wit_end,false);
wit2=wit_first;
while(wit2!=wit_end)
{
(**wit2).addPropertyHistoryPoint(Eindx,(**wit2).getPropertyBase()[LOCALENERGY]);
wit2++;
}
wit2=wit_first;
if (myPeriod4WalkerDump&&((now+1)%myPeriod4WalkerDump==0))
{
wClones[ip]->saveEnsemble(wit2,wit_end);
#pragma omp master
nsampls+=W.getActiveWalkers();
}
Movers[ip]->setMultiplicity(wit,wit_end);
if(QMCDriverMode[QMC_UPDATE_MODE] && now%updatePeriod == 0)
Movers[ip]->updateWalkers(wit, wit_end);
}//#pragma omp parallel
}
// branchEngine->debugFWconfig();
#pragma omp parallel for
for (int ip=0; ip<NumThreads; ++ip)
{
MCWalkerConfiguration::iterator wit(W.begin()+wPerNode[ip]), wit_end(W.begin()+wPerNode[ip+1]);
while (wit!=wit_end)
{
Walker_t& thisWalker(**wit);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
wClones[ip]->loadWalker(thisWalker,true);
psiClones[ip]->copyFromBuffer(*wClones[ip],w_buffer);
vector<RealType> Dsaved(NumOptimizables,0);
vector<RealType> HDsaved(NumOptimizables,0);
psiClones[ip]->evaluateDerivatives(*wClones[ip],dummyOptVars[ip],Dsaved,HDsaved,true);//SH like deriv style
#pragma omp critical
fillComponentMatrices(Dsaved,HDsaved,thisWalker);
wit++;
}
}
branchEngine->branch(CurrentStep,W, branchClones);
if(variablePop)
FairDivideLow(W.getActiveWalkers(),NumThreads,wPerNode);
Estimators->stopBlock(acceptRatio());
block++;
recordBlock(block);
g_nsampls=nsampls;
myComm->allreduce(g_nsampls);
}
while(((block<nBlocks) || (g_nsampls<nTargetSamples)) && myclock.elapsed()<MaxCPUSecs);
//for(int ip=0; ip<NumThreads; ip++) Movers[ip]->stopRun();
for(int ip=0; ip<NumThreads; ip++)
*(RandomNumberControl::Children[ip])=*(Rng[ip]);
// adding weight index
MCWalkerConfiguration::iterator wit(W.begin()), wit_end(W.end());
while(wit!=wit_end)
{
(**wit).deletePropertyHistory();
wit++;
}
Estimators->stop();
return finalize(block);
}
void VMCParticleByParticle::advanceWalkerByWalker() {
MCWalkerConfiguration::iterator it(W.begin()),it_end(W.end());
while(it != it_end) {
//MCWalkerConfiguration::WalkerData_t& w_buffer = *(W.DataSet[iwalker]);
Walker_t& thisWalker(**it);
Buffer_t& w_buffer(thisWalker.DataSet);
W.R = thisWalker.R;
w_buffer.rewind();
W.copyFromBuffer(w_buffer);
Psi.copyFromBuffer(W,w_buffer);
ValueType psi_old = thisWalker.Properties(SIGN);
ValueType psi = psi_old;
//create a 3N-Dimensional Gaussian with variance=1
makeGaussRandom(deltaR);
bool moved = false;
for(int iat=0; iat<W.getTotalNum(); iat++) {
PosType dr = m_sqrttau*deltaR[iat]+thisWalker.Drift[iat];
PosType newpos = W.makeMove(iat,dr);
//RealType ratio = Psi.ratio(W,iat);
RealType ratio = Psi.ratio(W,iat,dG,dL);
G = W.G+dG;
//RealType forwardGF = exp(-0.5*dot(deltaR[iat],deltaR[iat]));
//dr = (*it)->R[iat]-newpos-Tau*G[iat];
//RealType backwardGF = exp(-oneover2tau*dot(dr,dr));
RealType logGf = -0.5e0*dot(deltaR[iat],deltaR[iat]);
ValueType vsq = Dot(G,G);
ValueType scale = ((-1.0e0+sqrt(1.0e0+2.0e0*Tau*vsq))/vsq);
dr = thisWalker.R[iat]-newpos-scale*G[iat];
//dr = (*it)->R[iat]-newpos-Tau*G[iat];
RealType logGb = -m_oneover2tau*dot(dr,dr);
RealType prob = std::min(1.0e0,ratio*ratio*exp(logGb-logGf));
//alternatively
if(Random() < prob) {
moved = true;
++nAccept;
W.acceptMove(iat);
//Psi.update(W,iat);
Psi.update2(W,iat);
W.G = G;
W.L += dL;
//(*it)->Drift = Tau*G;
thisWalker.Drift = scale*G;
} else {
++nReject;
Psi.restore(iat);
}
}
if(moved) {
w_buffer.rewind();
W.copyToBuffer(w_buffer);
psi = Psi.evaluate(W,w_buffer);
thisWalker.R = W.R;
RealType eloc=H.evaluate(W);
thisWalker.resetProperty(log(abs(psi)),psi,eloc);
H.saveProperty(thisWalker.getPropertyBase());
}
//Keep until everything is tested: debug routine
// if(moved) {
// //(*it)->Data.rewind();
// //W.copyToBuffer((*it)->Data);
// //psi = Psi.evaluate(W,(*it)->Data);
// DataSet[iwalker]->rewind();
// W.copyToBuffer(*DataSet[iwalker]);
// psi = Psi.evaluate(W,*DataSet[iwalker]);
// cout << "What is the ratio " << psi/psi_old << endl;
// // std::cout << "Are they the same ratio=" << psi << endl;
// RealType please = H.evaluate(W);
// /**@note Debug the particle-by-particle move */
// G = W.G;
// L = W.L;
// DistanceTable::update(W);
// ValueType psinew = Psi.evaluate(W);
// ValueType dsum=pow(psi-psinew,2);
// std::cout<< "Diff of updated and calculated gradients/laplacians" << endl;
// for(int iat=0; iat<W.getTotalNum(); iat++) {
// dsum += pow(G[iat][0]-W.G[iat][0],2)+pow(G[iat][1]-W.G[iat][1],2)
// +pow(G[iat][2]-W.G[iat][2],2)+pow(L[iat]-W.L[iat],2);
// std::cout << G[iat]-W.G[iat] << " " << L[iat]-W.L[iat] <<endl;
// }
// std::cout << "Are they the same ratio=" << psi << " eval=" << psinew << " " << sqrt(dsum) << endl;
// std::cout << "============================ " << endl;
// for(int i=0; i<W.getLocalNum(); i++) {
// cout << W.G[i] << " " << W.L[i] << endl;
// }
// (*it)->Properties(PSISQ) = psi*psi;
// (*it)->Properties(PSI) = psi;
// (*it)->Properties(LOCALENERGY) = H.evaluate(W);
// std::cout << "Energy " << please << " " << (*it)->Properties(LOCALENERGY)
// << endl;
// H.copy((*it)->getEnergyBase());
// ValueType vsq = Dot(W.G,W.G);
// ValueType scale = ((-1.0+sqrt(1.0+2.0*Tau*vsq))/vsq);
// (*it)->Drift = scale*W.G;
// (*it)->R =W.R;
// }
else {
++nAllRejected;
}
++it;
}
}
bool VMCPbyPMultiple::run()
{
useDrift = (useDriftOpt=="yes");
if(useDrift)
app_log() << " VMCPbyPMultiple::run useDrift=yes" << endl;
else
app_log() << " VMCPbyPMultiple::run useDrift=no" << endl;
//TEST CACHE
//Estimators->reportHeader(AppendRun);
//going to add routines to calculate how much we need
bool require_register = W.createAuxDataSet();
vector<RealType>Norm(nPsi),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]);
}
multiEstimator->initialize(W,H1,Psi1,Tau,Norm,require_register);
//TEST CACHE
//Estimators->reset();
Estimators->start(nBlocks);
//TEST CACHE
IndexType block = 0;
m_oneover2tau = 0.5/Tau;
m_sqrttau = std::sqrt(Tau);
RealType nPsi_minus_one = nPsi-1;
ParticleSet::ParticleGradient_t dG(W.getTotalNum());
IndexType nAcceptTot = 0;
IndexType nRejectTot = 0;
MCWalkerConfiguration::iterator it;
MCWalkerConfiguration::iterator it_end(W.end());
do
//Blocks loop
{
IndexType step = 0;
nAccept = 0;
nReject=0;
IndexType nAllRejected = 0;
Estimators->startBlock(nSteps);
do
//Steps loop
{
it = W.begin();
int iwalker=0;
while(it != it_end)
//Walkers loop
{
Walker_t& thisWalker(**it);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
W.R = thisWalker.R;
w_buffer.rewind();
// Copy walker info in W
W.copyFromBuffer(w_buffer);
for(int ipsi=0; ipsi<nPsi; ipsi++)
{
// Copy wave function info in W and Psi1
Psi1[ipsi]->copyFromBuffer(W,w_buffer);
Psi1[ipsi]->G=W.G;
Psi1[ipsi]->L=W.L;
}
// Point to the correct walker in the ratioij buffer
RealType *ratioijPtr=multiEstimator->RatioIJ[iwalker];
//This is not used
//ValueType psi_old = thisWalker.Properties(SIGN);
//ValueType psi = psi_old;
//create a 3N-Dimensional Gaussian with variance=1
makeGaussRandom(deltaR);
bool moved = false;
for(int iat=0; iat<W.getTotalNum(); iat++)
//Particles loop
{
PosType dr = m_sqrttau*deltaR[iat];
if(useDrift)
dr += thisWalker.Drift[iat];
PosType newpos = W.makeMove(iat,dr);
for(int ipsi=0; ipsi<nPsi; ipsi++)
{
// Compute ratios before and after the move
ratio[ipsi] = Psi1[ipsi]->ratio(W,iat,dG,*dL[ipsi]);
logpsi2[ipsi]=std::log(ratio[ipsi]*ratio[ipsi]);
// Compute Gradient in new position
*G[ipsi]=Psi1[ipsi]->G + dG;
// Initialize: sumratio[i]=(Psi[i]/Psi[i])^2=1.0
sumratio[ipsi]=1.0;
}
// Compute new (Psi[i]/Psi[j])^2 and their sum
int indexij(0);
for(int ipsi=0; ipsi< nPsi_minus_one; ipsi++)
{
for(int jpsi=ipsi+1; jpsi < nPsi; jpsi++, indexij++)
{
// Ratio between norms is already included in ratioijPtr from initialize.
RealType rji=std::exp(logpsi2[jpsi]-logpsi2[ipsi])*ratioijPtr[indexij];
ratioij[indexij]=rji;
sumratio[ipsi] += rji;
sumratio[jpsi] += 1.0/rji;
}
}
// Evaluate new Umbrella Weight
for(int ipsi=0; ipsi< nPsi ; ipsi++)
{
invsumratio[ipsi]=1.0/sumratio[ipsi];
}
RealType td=ratio[0]*ratio[0]*sumratio[0]/(*it)->Multiplicity;
if(useDrift)
{
// Evaluate new drift
PAOps<RealType,DIM>::scale(invsumratio[0],Psi1[0]->G,drift);
for(int ipsi=1; ipsi< nPsi ; ipsi++)
{
PAOps<RealType,DIM>::axpy(invsumratio[ipsi],Psi1[ipsi]->G,drift);
}
setScaledDrift(Tau,drift);
RealType logGf = -0.5*dot(deltaR[iat],deltaR[iat]);
dr = thisWalker.R[iat]-newpos-drift[iat];
RealType logGb = -m_oneover2tau*dot(dr,dr);
td *=std::exp(logGb-logGf);
}
// td = Target Density ratio
//RealType td=pow(ratio[0],2)*sumratio[0]/(*it)->Properties(SUMRATIO);
//td=ratio[0]*ratio[0]*sumratio[0]/(*it)->Multiplicity;
//RealType prob = std::min(1.0,td*exp(logGb-logGf));
RealType prob = std::min(1.0,td);
if(Random() < prob)
{
/* Electron move is accepted. Update:
-ratio (Psi[i]/Psi[j])^2 for this walker
-Gradient and laplacian for each Psi1[i]
-Drift
-buffered info for each Psi1[i]*/
moved = true;
++nAccept;
W.acceptMove(iat);
// Update Buffer for (Psi[i]/Psi[j])^2
std::copy(ratioij.begin(),ratioij.end(),ratioijPtr);
// Update Umbrella weight
UmbrellaWeight=invsumratio;
// Store sumratio for next Accept/Reject step to Multiplicity
//thisWalker.Properties(SUMRATIO)=sumratio[0];
thisWalker.Multiplicity=sumratio[0];
for(int ipsi=0; ipsi< nPsi; ipsi++)
{
//Update local Psi1[i] buffer for the next move
Psi1[ipsi]->acceptMove(W,iat);
//Update G and L in Psi1[i]
Psi1[ipsi]->G = *G[ipsi];
Psi1[ipsi]->L += *dL[ipsi];
thisWalker.Properties(ipsi,LOGPSI)+=std::log(abs(ratio[ipsi]));
}
// Update Drift
if(useDrift)
(*it)->Drift = drift;
}
else
{
++nReject;
W.rejectMove(iat);
for(int ipsi=0; ipsi< nPsi; ipsi++)
Psi1[ipsi]->rejectMove(iat);
}
}
if(moved)
{
/* The walker moved: Info are copied back to buffers:
-copy (Psi[i]/Psi[j])^2 to ratioijBuffer
-Gradient and laplacian for each Psi1[i]
-Drift
-buffered info for each Psi1[i]
Physical properties are updated */
(*it)->Age=0;
(*it)->R = W.R;
w_buffer.rewind();
W.copyToBuffer(w_buffer);
for(int ipsi=0; ipsi< nPsi; ipsi++)
{
W.G=Psi1[ipsi]->G;
W.L=Psi1[ipsi]->L;
ValueType psi = Psi1[ipsi]->evaluate(W,w_buffer);
RealType et = H1[ipsi]->evaluate(W);
//multiEstimator->updateSample(iwalker,ipsi,et,UmbrellaWeight[ipsi]);
//Properties is used for UmbrellaWeight and UmbrellaEnergy
thisWalker.Properties(ipsi,UMBRELLAWEIGHT)=UmbrellaWeight[ipsi];
thisWalker.Properties(ipsi,LOCALENERGY)=et;
H1[ipsi]->auxHevaluate(W);
H1[ipsi]->saveProperty(thisWalker.getPropertyBase(ipsi));
}
}
else
{
++nAllRejected;
}
++it;
++iwalker;
}
++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(static_cast<RealType>(nAccept)/static_cast<RealType>(nAccept+nReject));
nAcceptTot += nAccept;
nRejectTot += nReject;
nAccept = 0;
nReject = 0;
++block;
//record the current configuration
recordBlock(block);
//re-evaluate the ratio and update the Norm
multiEstimator->initialize(W,H1,Psi1,Tau,Norm,false);
}
while(block<nBlocks);
////Need MPI-IO
//app_log()
// << "Ratio = "
// << static_cast<RealType>(nAcceptTot)/static_cast<RealType>(nAcceptTot+nRejectTot)
// << endl;
return finalize(block);
}
/** advance all the walkers with killnode==no
* @param nat number of particles to move
*
* When killnode==no, any move resulting in node-crossing is treated
* as a normal rejection.
*/
void DMCNonLocalUpdatePbyP::advanceWalkers(WalkerIter_t it, WalkerIter_t it_end,
bool measure)
{
for(; it!=it_end; ++it)
{
Walker_t& thisWalker(**it);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
RealType eold(thisWalker.Properties(LOCALENERGY));
RealType vqold(thisWalker.Properties(DRIFTSCALE));
//RealType emixed(eold), enew(eold);
RealType enew(eold);
W.R = thisWalker.R;
w_buffer.rewind();
W.copyFromBuffer(w_buffer);
Psi.copyFromBuffer(W,w_buffer);
//create a 3N-Dimensional Gaussian with variance=1
makeGaussRandom(deltaR);
bool notcrossed(true);
int nAcceptTemp(0);
int nRejectTemp(0);
RealType rr_proposed=0.0;
RealType rr_accepted=0.0;
for(int iat=0; iat<NumPtcl; ++iat)
{
//PosType dr(m_sqrttau*deltaR[iat]+thisWalker.Drift[iat]);
RealType sc=getDriftScale(Tau,W.G[iat]);
PosType dr(m_sqrttau*deltaR[iat]+sc*real(W.G[iat]));
//RealType rr=dot(dr,dr);
RealType rr=Tau*dot(deltaR[iat],deltaR[iat]);
rr_proposed+=rr;
if(rr>m_r2max)//too big move
{
++nRejectTemp; continue;
}
PosType newpos(W.makeMove(iat,dr));
RealType ratio=Psi.ratio(W,iat,dG,dL);
//node is crossed reject the move
if(Psi.getPhase() > numeric_limits<RealType>::epsilon())
{
++nRejectTemp;
++nNodeCrossing;
W.rejectMove(iat); Psi.rejectMove(iat);
}
else
{
G = W.G+dG;
RealType logGf = -0.5*dot(deltaR[iat],deltaR[iat]);
//RealType scale=getDriftScale(Tau,G);
RealType scale=getDriftScale(Tau,G[iat]);
dr = thisWalker.R[iat]-newpos-scale*real(G[iat]);
RealType logGb = -m_oneover2tau*dot(dr,dr);
RealType prob = std::min(1.0,ratio*ratio*std::exp(logGb-logGf));
if(RandomGen() < prob)
{
++nAcceptTemp;
W.acceptMove(iat);
Psi.acceptMove(W,iat);
W.G = G;
W.L += dL;
//assignDrift(scale,G,thisWalker.Drift);
rr_accepted+=rr;
}
else
{
++nRejectTemp;
W.rejectMove(iat); Psi.rejectMove(iat);
}
}
}//end of drift+diffusion for all the particles of a walker
nonLocalOps.reset();
if(nAcceptTemp>0)
{//need to overwrite the walker properties
thisWalker.R = W.R;
w_buffer.rewind();
W.copyToBuffer(w_buffer);
RealType psi = Psi.evaluate(W,w_buffer);
enew= H.evaluate(W,nonLocalOps.Txy);
thisWalker.resetProperty(std::log(abs(psi)),psi,enew,rr_accepted,rr_proposed,1.0);
H.saveProperty(thisWalker.getPropertyBase());
thisWalker.Drift=W.G;
}
else
{
thisWalker.Age++;
thisWalker.Properties(R2ACCEPTED)=0.0;
++nAllRejected;
enew=eold;//copy back old energy
}
int ibar = nonLocalOps.selectMove(RandomGen());
//make a non-local move
if(ibar)
{
int iat=nonLocalOps.id(ibar);
PosType newpos(W.makeMove(iat, nonLocalOps.delta(ibar)));
RealType ratio=Psi.ratio(W,iat,dG,dL);
W.acceptMove(iat);
Psi.acceptMove(W,iat);
W.G += dG;
W.L += dL;
PAOps<RealType,OHMMS_DIM>::copy(W.G,thisWalker.Drift);
thisWalker.R[iat]=W.R[iat];
w_buffer.rewind();
W.copyToBuffer(w_buffer);
RealType psi = Psi.evaluate(W,w_buffer);
++NonLocalMoveAccepted;
}
thisWalker.Weight *= branchEngine->branchWeight(eold,enew);
nAccept += nAcceptTemp;
nReject += nRejectTemp;
}
}
/** advance all the walkers with killnode==no
* @param nat number of particles to move
*
* When killnode==no, any move resulting in node-crossing is treated
* as a normal rejection.
*/
void DMCUpdatePbyPWithRejection::advanceWalkers(WalkerIter_t it, WalkerIter_t it_end,
bool measure)
{
myTimers[0]->start();
for(;it != it_end;++it)
{
//MCWalkerConfiguration::WalkerData_t& w_buffer = *(W.DataSet[iwalker]);
Walker_t& thisWalker(**it);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
W.loadWalker(thisWalker,true);
//W.R = thisWalker.R;
//w_buffer.rewind();
//W.copyFromBuffer(w_buffer);
Psi.copyFromBuffer(W,w_buffer);
//create a 3N-Dimensional Gaussian with variance=1
makeGaussRandomWithEngine(deltaR,RandomGen);
int nAcceptTemp(0);
int nRejectTemp(0);
//copy the old energy and scale factor of drift
RealType eold(thisWalker.Properties(LOCALENERGY));
RealType vqold(thisWalker.Properties(DRIFTSCALE));
RealType enew(eold);
RealType rr_proposed=0.0;
RealType rr_accepted=0.0;
RealType gf_acc=1.0;
myTimers[1]->start();
for(int iat=0; iat<NumPtcl; ++iat)
{
PosType dr;
//get the displacement
//RealType sc=getDriftScale(m_tauovermass,W.G[iat]);
//PosType dr(m_sqrttau*deltaR[iat]+sc*real(W.G[iat]));
getScaledDrift(m_tauovermass,W.G[iat],dr);
dr += m_sqrttau*deltaR[iat];
//RealType rr=dot(dr,dr);
RealType rr=m_tauovermass*dot(deltaR[iat],deltaR[iat]);
rr_proposed+=rr;
if(rr>m_r2max)
{
++nRejectTemp; continue;
}
//PosType newpos(W.makeMove(iat,dr));
if(!W.makeMoveAndCheck(iat,dr)) continue;
PosType newpos(W.R[iat]);
RealType ratio=Psi.ratio(W,iat,dG,dL);
bool valid_move=false;
//node is crossed reject the move
//if(Psi.getPhase() > numeric_limits<RealType>::epsilon())
if(branchEngine->phaseChanged(Psi.getPhaseDiff()))
{
++nRejectTemp;
++nNodeCrossing;
W.rejectMove(iat); Psi.rejectMove(iat);
}
else
{
G = W.G+dG;
RealType logGf = -0.5*dot(deltaR[iat],deltaR[iat]);
//Use the force of the particle iat
//RealType scale=getDriftScale(m_tauovermass,G[iat]);
//dr = thisWalker.R[iat]-newpos-scale*real(G[iat]);
getScaledDrift(m_tauovermass, G[iat], dr);
dr = thisWalker.R[iat] - newpos - dr;
RealType logGb = -m_oneover2tau*dot(dr,dr);
RealType prob = ratio*ratio*std::exp(logGb-logGf);
//this is useless
//RealType prob = std::min(1.0,ratio*ratio*std::exp(logGb-logGf));
if(RandomGen() < prob)
{
valid_move=true;
++nAcceptTemp;
W.acceptMove(iat);
Psi.acceptMove(W,iat);
W.G = G;
W.L += dL;
rr_accepted+=rr;
gf_acc *=prob;//accumulate the ratio
}
else
{
++nRejectTemp;
W.rejectMove(iat); Psi.rejectMove(iat);
}
}
}
myTimers[1]->stop();
RealType nodecorr_old=thisWalker.Properties(DRIFTSCALE);
RealType nodecorr=nodecorr_old;
bool advanced=true;
if(UseTMove) nonLocalOps.reset();
if(nAcceptTemp>0)
{//need to overwrite the walker properties
myTimers[2]->start();
thisWalker.Age=0;
thisWalker.R = W.R;
nodecorr=getNodeCorrection(W.G,drift);
//w_buffer.rewind();
//W.copyToBuffer(w_buffer);
RealType logpsi = Psi.evaluateLog(W,w_buffer);
W.saveWalker(thisWalker);
myTimers[2]->stop();
myTimers[3]->start();
if(UseTMove)
enew= H.evaluate(W,nonLocalOps.Txy);
else
enew= H.evaluate(W);
myTimers[3]->stop();
//thisWalker.resetProperty(std::log(abs(psi)),psi,enew,rr_accepted,rr_proposed,nodecorr);
thisWalker.resetProperty(logpsi,Psi.getPhase(),enew,rr_accepted,rr_proposed,nodecorr );
H.auxHevaluate(W,thisWalker);
H.saveProperty(thisWalker.getPropertyBase());
}
else
{//all moves are rejected: does not happen normally with reasonable wavefunctions
advanced=false;
H.rejectedMove(W,thisWalker);
thisWalker.Age++;
thisWalker.Properties(R2ACCEPTED)=0.0;
++nAllRejected;
enew=eold;//copy back old energy
gf_acc=1.0;
}
if(UseTMove)
{
//make a non-local move
int ibar=nonLocalOps.selectMove(RandomGen());
if(ibar)
{
myTimers[2]->start();
int iat=nonLocalOps.id(ibar);
PosType newpos(W.makeMove(iat, nonLocalOps.delta(ibar)));
RealType ratio=Psi.ratio(W,iat,dG,dL);
W.acceptMove(iat);
Psi.acceptMove(W,iat);
W.G += dG;
W.L += dL;
//PAOps<RealType,OHMMS_DIM>::copy(W.G,thisWalker.Drift);
//thisWalker.R[iat]=W.R[iat];
//w_buffer.rewind();
//W.copyToBuffer(w_buffer);
RealType logpsi = Psi.evaluateLog(W,w_buffer);
W.saveWalker(thisWalker);
++NonLocalMoveAccepted;
myTimers[2]->stop();
}
}
//2008-06-26: select any
//bare green function by setting nodecorr=nodecorr_old=1.0
thisWalker.Weight *= branchEngine->branchWeight(enew,eold);
//Filtering extreme energies
//thisWalker.Weight *= branchEngine->branchWeight(eold,enew);
//using the corrections: see QMCUpdateBase::getNodeCorrection
//thisWalker.Weight *= branchEngine->branchWeight(enew,eold,nodecorr,nodecorr_old);
//using the corrections: see QMCUpdateBase::getNodeCorrection including gf_acc
//RealType odd=std::min(gf_acc,1.0)
//thisWalker.Weight *= branchEngine->branchWeight(enew,eold,nodecorr,nodecorr_oldi,odd);
nAccept += nAcceptTemp;
nReject += nRejectTemp;
}
myTimers[0]->stop();
}
void VMCUpdateRenyiWithDriftFast::advanceWalkers(WalkerIter_t it, WalkerIter_t it_end, bool measure)
{
myTimers[0]->start();
WalkerIter_t begin(it);
for (; it != it_end; ++it)
{
Walker_t& thisWalker(**it);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
W.loadWalker(thisWalker,true);
Psi.copyFromBuffer(W,w_buffer);
myTimers[1]->start();
bool moved = false;
for (int iter=0; iter<nSubSteps; ++iter)
{
//create a 3N-Dimensional Gaussian with variance=1
makeGaussRandomWithEngine(deltaR,RandomGen);
moved = false;
for(int ig=0; ig<W.groups(); ++ig) //loop over species
{
RealType tauovermass = Tau*MassInvS[ig];
RealType oneover2tau = 0.5/(tauovermass);
RealType sqrttau = std::sqrt(tauovermass);
for (int iat=W.first(ig); iat<W.last(ig); ++iat)
{
GradType grad_now=Psi.evalGrad(W,iat), grad_new;
PosType dr;
getScaledDrift(tauovermass,grad_now,dr);
dr += sqrttau*deltaR[iat];
if (!W.makeMoveAndCheck(iat,dr))
{
++nReject;
continue;
}
//PosType newpos = W.makeMove(iat,dr);
RealType ratio = Psi.ratioGrad(W,iat,grad_new);
RealType prob = ratio*ratio;
//zero is always rejected
if (prob<numeric_limits<RealType>::epsilon())
{
++nReject;
W.rejectMove(iat);
Psi.rejectMove(iat);
continue;
}
RealType logGf = -0.5e0*dot(deltaR[iat],deltaR[iat]);
getScaledDrift(tauovermass,grad_new,dr);
dr = thisWalker.R[iat]-W.R[iat]-dr;
RealType logGb = -oneover2tau*dot(dr,dr);
if (RandomGen() < prob*std::exp(logGb-logGf))
{
moved = true;
++nAccept;
W.acceptMove(iat);
Psi.acceptMove(W,iat);
}
else
{
++nReject;
W.rejectMove(iat);
Psi.rejectMove(iat);
}
}
}
//for subSteps must update thiswalker
thisWalker.R=W.R;
thisWalker.G=W.G;
thisWalker.L=W.L;
}
myTimers[1]->stop();
//Always compute the energy
//if(moved)
{
myTimers[2]->start();
//thisWalker.R = W.R;
//w_buffer.rewind();
//W.updateBuffer(w_buffer);
RealType logpsi = Psi.updateBuffer(W,w_buffer,false);
W.saveWalker(thisWalker);
myTimers[2]->stop();
myTimers[3]->start();
RealType eloc=H.evaluate(W);
myTimers[3]->stop();
//thisWalker.resetProperty(std::log(abs(psi)), psi,eloc);
thisWalker.resetProperty(logpsi,Psi.getPhase(), eloc);
H.auxHevaluate(W,thisWalker);
H.saveProperty(thisWalker.getPropertyBase());
}
if(!moved)
++nAllRejected;
//else
//{
// ++nAllRejected;
// H.rejectedMove(W,thisWalker);
//}
}
myTimers[0]->stop();
}
void VMCUpdatePbyP::advanceWalkers(WalkerIter_t it, WalkerIter_t it_end, bool measure)
{
myTimers[0]->start();
for (; it != it_end; ++it)
{
Walker_t& thisWalker(**it);
W.loadWalker(thisWalker,true);
Walker_t::Buffer_t& w_buffer(thisWalker.DataSet);
Psi.copyFromBuffer(W,w_buffer);
myTimers[1]->start();
for (int iter=0; iter<nSubSteps; ++iter)
{
makeGaussRandomWithEngine(deltaR,RandomGen);
bool stucked=true;
for(int ig=0; ig<W.groups(); ++ig) //loop over species
{
RealType sqrttau = std::sqrt(Tau*MassInvS[ig]);
for (int iat=W.first(ig); iat<W.last(ig); ++iat)
{
PosType dr = sqrttau*deltaR[iat];
//replace makeMove by makeMoveAndCheck
//PosType newpos = W.makeMove(iat,dr);
if (W.makeMoveAndCheck(iat,dr))
{
RealType ratio = Psi.ratio(W,iat);
RealType prob = ratio*ratio;
//RealType prob = std::min(1.0e0,ratio*ratio);
if (RandomGen() < prob)
{
stucked=false;
++nAccept;
W.acceptMove(iat);
Psi.acceptMove(W,iat);
}
else
{
++nReject;
W.rejectMove(iat);
Psi.rejectMove(iat);
}
}
else //reject illegal moves
++nReject;
} //iat
}//ig for the species
if (stucked)
{
++nAllRejected;
//H.rejectedMove(W,thisWalker);
}
thisWalker.R=W.R;
}
myTimers[1]->stop();
myTimers[2]->start();
//thisWalker.R = W.R;
//PAOps<RealType,OHMMS_DIM>::copy(W.G,thisWalker.Drift);
//w_buffer.rewind();
//W.updateBuffer(w_buffer);
RealType logpsi = Psi.updateBuffer(W,w_buffer,false);
W.saveWalker(thisWalker);
//W.copyToBuffer(w_buffer);
//RealType logpsi = Psi.evaluate(W,w_buffer);
myTimers[2]->stop();
myTimers[3]->start();
RealType eloc=H.evaluate(W);
myTimers[3]->stop();
thisWalker.resetProperty(logpsi,Psi.getPhase(),eloc);
H.auxHevaluate(W,thisWalker);
H.saveProperty(thisWalker.getPropertyBase());
}
myTimers[0]->stop();
}
