// old ones
void
RQMCEstimator
::initialize(MCWalkerConfiguration& W,
vector<QMCHamiltonian*>& h,
vector<TrialWaveFunction*>& psi,
RealType tau,vector<RealType>& Norm,
bool require_register) {
NumWalkers = W.getActiveWalkers();
//allocate UmbrellaEnergy
int numPtcls(W.getTotalNum());
RatioIJ.resize(NumWalkers,NumCopies*(NumCopies-1)/2);
MCWalkerConfiguration::iterator it(W.begin());
MCWalkerConfiguration::iterator it_end(W.end());
vector<RealType> sumratio(NumCopies), logpsi(NumCopies);
int iw(0);
int DataSetSize((*it)->DataSet.size());
while(it != it_end) {
Walker_t& thisWalker(**it);
(*it)->DataSet.rewind();
if(require_register) {
W.registerData(thisWalker,(*it)->DataSet);
} else {
W.R = thisWalker.R;
W.update();
if(DataSetSize) W.updateBuffer((*it)->DataSet);
}
//evalaute the wavefunction and hamiltonian
for(int ipsi=0; ipsi< NumCopies;ipsi++) {
psi[ipsi]->G.resize(numPtcls);
psi[ipsi]->L.resize(numPtcls);
//Need to modify the return value of OrbitalBase::registerData
if(require_register) {
logpsi[ipsi]=psi[ipsi]->registerData(W,(*it)->DataSet);
} else {
if(DataSetSize)logpsi[ipsi]=psi[ipsi]->updateBuffer(W,(*it)->DataSet);
else logpsi[ipsi]=psi[ipsi]->evaluateLog(W);
}
psi[ipsi]->G=W.G;
thisWalker.Properties(ipsi,LOGPSI)=logpsi[ipsi];
thisWalker.Properties(ipsi,LOCALENERGY)=h[ipsi]->evaluate(W);
h[ipsi]->saveProperty(thisWalker.getPropertyBase(ipsi));
sumratio[ipsi]=1.0;
}
//Check SIMONE's note
//Compute the sum over j of Psi^2[j]/Psi^2[i] for each i
int indexij(0);
RealType *rPtr=RatioIJ[iw];
for(int ipsi=0; ipsi< NumCopies-1; ipsi++) {
for(int jpsi=ipsi+1; jpsi< NumCopies; jpsi++){
RealType r= std::exp(2.0*(logpsi[jpsi]-logpsi[ipsi]));
rPtr[indexij++]=r*Norm[ipsi]/Norm[jpsi];
sumratio[ipsi] += r;
sumratio[jpsi] += 1.0/r;
}
}
//Re-use Multiplicity as the sumratio
thisWalker.Multiplicity=sumratio[0];
//DON't forget DRIFT!!!
thisWalker.Drift=0.0;
for(int ipsi=0; ipsi< NumCopies; ipsi++) {
RealType wgt=1.0/sumratio[ipsi];
thisWalker.Properties(ipsi,UMBRELLAWEIGHT)=wgt;
//thisWalker.Drift += wgt*psi[ipsi]->G;
PAOps<RealType,DIM>::axpy(wgt,psi[ipsi]->G,thisWalker.Drift);
}
thisWalker.Drift *= tau;
++it;++iw;
}
}
void
RQMCEstimator
::initialize(MCWalkerConfiguration& W, vector<ParticleSet*>& WW,
SpaceWarp& Warp,
vector<QMCHamiltonian*>& h,
vector<TrialWaveFunction*>& psi,
RealType tau,vector<RealType>& Norm,
bool require_register) {
NumWalkers = W.getActiveWalkers();
int numPtcls(W.getTotalNum());
RatioIJ.resize(NumWalkers,NumCopies*(NumCopies-1)/2);
vector<RealType> invsumratio(NumCopies);
MCWalkerConfiguration::ParticlePos_t drift(numPtcls);
MCWalkerConfiguration::iterator it(W.begin());
MCWalkerConfiguration::iterator it_end(W.end());
vector<RealType> sumratio(NumCopies), logpsi(NumCopies);
vector<RealType> Jacobian(NumCopies);
int jindex=W.addProperty("Jacobian");
int iw(0);
int DataSetSize((*it)->DataSet.size());
while(it != it_end) {
Walker_t& thisWalker(**it);
(*it)->DataSet.rewind();
//NECESSARY SINCE THE DISTANCE TABLE OF W ARE USED TO WARP
if(require_register) {
W.registerData(thisWalker,(*it)->DataSet);
} else {
W.R = thisWalker.R;
W.update();
if(DataSetSize) W.updateBuffer((*it)->DataSet);
}
for(int ipsi=0; ipsi<NumCopies; ipsi++) Jacobian[ipsi]=1.e0;
for(int iptcl=0; iptcl< numPtcls; iptcl++){
Warp.warp_one(iptcl,0);
for(int ipsi=0; ipsi<NumCopies; ipsi++){
WW[ipsi]->R[iptcl]=W.R[iptcl]+Warp.get_displacement(iptcl,ipsi);
Jacobian[ipsi]*=Warp.get_Jacobian(iptcl,ipsi);
}
if(require_register || DataSetSize) Warp.update_one_ptcl_Jacob(iptcl);
}
for(int ipsi=0; ipsi<NumCopies; ipsi++){
thisWalker.Properties(ipsi,jindex)=Jacobian[ipsi];
}
//update distance table and bufferize it if necessary
if(require_register) {
for(int ipsi=0; ipsi<NumCopies; ipsi++){
WW[ipsi]->registerData((*it)->DataSet);
}
Warp.registerData(WW,(*it)->DataSet);
} else {
for(int ipsi=0; ipsi<NumCopies; ipsi++){
WW[ipsi]->update();
if(DataSetSize) WW[ipsi]->updateBuffer((*it)->DataSet);
}
if(DataSetSize) Warp.updateBuffer((*it)->DataSet);
}
//evalaute the wavefunction and hamiltonian
for(int ipsi=0; ipsi< NumCopies;ipsi++) {
psi[ipsi]->G.resize(numPtcls);
psi[ipsi]->L.resize(numPtcls);
//Need to modify the return value of OrbitalBase::registerData
if(require_register) {
logpsi[ipsi]=psi[ipsi]->registerData(*WW[ipsi],(*it)->DataSet);
}else{
if(DataSetSize)logpsi[ipsi]=psi[ipsi]->updateBuffer(*WW[ipsi],(*it)->DataSet);
else logpsi[ipsi]=psi[ipsi]->evaluateLog(*WW[ipsi]);
}
psi[ipsi]->G=WW[ipsi]->G;
thisWalker.Properties(ipsi,LOGPSI)=logpsi[ipsi];
thisWalker.Properties(ipsi,LOCALENERGY)=h[ipsi]->evaluate(*WW[ipsi]);
h[ipsi]->saveProperty(thisWalker.getPropertyBase(ipsi));
sumratio[ipsi]=1.0;
}
//Check SIMONE's note
//Compute the sum over j of Psi^2[j]/Psi^2[i] for each i
int indexij(0);
RealType *rPtr=RatioIJ[iw];
for(int ipsi=0; ipsi< NumCopies-1; ipsi++) {
for(int jpsi=ipsi+1; jpsi< NumCopies; jpsi++){
RealType r= std::exp(2.0*(logpsi[jpsi]-logpsi[ipsi]))*Norm[ipsi]/Norm[jpsi];
//BEWARE: RatioIJ DOES NOT INCLUDE THE JACOBIANS!
rPtr[indexij++]=r;
r*=(Jacobian[jpsi]/Jacobian[ipsi]);
sumratio[ipsi] += r;
sumratio[jpsi] += 1.0/r;
}
}
//Re-use Multiplicity as the sumratio
thisWalker.Multiplicity=sumratio[0];
/*START COMMENT
QMCTraits::PosType WarpDrift;
RealType denom(0.e0),wgtpsi;
thisWalker.Drift=0.e0;
for(int ipsi=0; ipsi< NumCopies; ipsi++) {
wgtpsi=1.e0/sumratio[ipsi];
thisWalker.Properties(ipsi,UMBRELLAWEIGHT)=wgtpsi;
denom += wgtpsi;
for(int iptcl=0; iptcl< numPtcls; iptcl++){
WarpDrift=dot( psi[ipsi]->G[iptcl], Warp.get_Jacob_matrix(iptcl,ipsi) )
+5.0e-1*Warp.get_grad_ln_Jacob(iptcl,ipsi) ;
thisWalker.Drift[iptcl] += (wgtpsi*WarpDrift);
}
}
//Drift = denom*Drift;
thisWalker.Drift *= (tau/denom);
END COMMENT*/
for(int ipsi=0; ipsi< NumCopies ;ipsi++){
invsumratio[ipsi]=1.0/sumratio[ipsi];
thisWalker.Properties(ipsi,UMBRELLAWEIGHT)=invsumratio[ipsi];
}
setScaledDrift(tau,psi[0]->G,drift);
thisWalker.Drift=invsumratio[0]*drift;
for(int ipsi=1; ipsi< NumCopies ;ipsi++) {
setScaledDrift(tau,psi[ipsi]->G,drift);
thisWalker.Drift += (invsumratio[ipsi]*drift);
}
++it;++iw;
}
}
