/** constructor
* @param h QMCHamiltonian to define the components
* @param hcopy number of copies of QMCHamiltonians
*/
RQMCEstimator::RQMCEstimator(QMCHamiltonian& h, int hcopy) : CurrentWalker(0) {
NumCopies=hcopy;
NumOperators = h.sizeOfObservables();
FirstHamiltonian=h.startIndex();
esum.resize(NumCopies,LE_INDEX);
esum_name.resize(LE_INDEX,NumCopies);
elocal.resize(NumCopies,NumOperators);
elocal_name.resize(NumCopies,NumOperators);
char aname[32];
//make the name tables
//(localenergy, variance, weight)* + (each hamiltonian term)*
for(int i=0; i<NumCopies; i++) {
sprintf(aname,"LE%i",i); esum_name(ENERGY_INDEX,i)=aname;
sprintf(aname,"Var%i",i); esum_name(ENERGY_SQ_INDEX,i)=aname;
sprintf(aname,"WPsi%i",i); esum_name(WEIGHT_INDEX,i)=aname;
for(int j=0; j<NumOperators; j++) {
//sprintf(aname,"%s%i",h.getName(j).c_str(),i);
sprintf(aname,"%s%i",h.getObservableName(j).c_str(),i);
elocal_name(i,j)=aname;
}
}
int ipair=0;
for(int i=0; i<NumCopies-1; i++) {
for(int j=i+1; j<NumCopies; j++) {
sprintf(aname,"DiffS%iS%i",i,j); ediff_name.push_back(aname);
}
}
}
/** constructor
* @param h QMCHamiltonian to define the components
* @param hcopy number of copies of QMCHamiltonians
*/
HFDHE2PolymerEstimator::HFDHE2PolymerEstimator(QMCHamiltonian& h, int hcopy, MultiChain* polymer)
{
Reptile=polymer;
NumCopies=hcopy;
// Hpointer = &h;
SizeOfHamiltonians = h.sizeOfObservables();
FirstHamiltonian = h.startIndex();
// cout<<"size of Hamiltonian "<<SizeOfHamiltonians<<" First one "<<FirstHamiltonian<<endl;
elocal_name.push_back("LocalEnergy");
for(int i=0; i < SizeOfHamiltonians; i++)
{
elocal_name.push_back(h.getObservableName(i));
//elocal_name.push_back(h.getName(i));
};
elocal_name.push_back("SumPot");
elocal_name.push_back("ElSumPot");
elocal_name.push_back("Virial");
elocal_name.push_back("MaxAge");
scalars.resize(SizeOfHamiltonians+5);
scalars_saved=scalars;
pNorm=0.0;
Pindex = h.getHamiltonian("HePress")->myIndex;
HDFHE2index = h.getHamiltonian("HFDHE2")->myIndex;
}
LocalEnergyEstimatorHDF::LocalEnergyEstimatorHDF(QMCHamiltonian& h)
:refH(h)
{
SizeOfHamiltonians = h.sizeOfObservables();
FirstHamiltonian = h.startIndex();
scalars.resize(SizeOfHamiltonians+LE_MAX);
scalars_saved.resize(SizeOfHamiltonians+LE_MAX);
}
LocalEnergyEstimator::LocalEnergyEstimator(QMCHamiltonian& h):Href(h) {
int hterms(h.size());
SizeOfHamiltonians = hterms;
FirstHamiltonian = h.startIndex();
elocal.resize(SizeOfHamiltonians+LE_MAX);
elocal_name.resize(SizeOfHamiltonians+LE_MAX);
elocal_name[ENERGY_INDEX] = "LocalEnergy";
elocal_name[ENERGY_SQ_INDEX] = "Variance";
elocal_name[POTENTIAL_INDEX] = "LocalPotential";
int ii(LE_MAX);
for(int i=0; i < SizeOfHamiltonians; i++) elocal_name[ii++] = h.getName(i);
}
void CloneManager::makeClones(MCWalkerConfiguration& w,
TrialWaveFunction& psi, QMCHamiltonian& ham)
{
if(wClones.size()) {
app_log() << " Cannot make clones again. Use existing " << NumThreads << " clones" << endl;
return;
}
app_log() << "Number of threads = " << NumThreads << endl;
wClones.resize(NumThreads,0);
psiClones.resize(NumThreads,0);
hClones.resize(NumThreads,0);
wClones[0]=&w;
psiClones[0]=ψ
hClones[0]=&ham;
#if defined(ENABLE_CLONE_PSI_AND_H)
char pname[16];
for(int ip=1; ip<NumThreads; ++ip)
{
sprintf(pname,"%s.c%i",w.getName().c_str(),ip);
wClones[ip]=new MCWalkerConfiguration(w);
wClones[ip]->setName(pname);
psiClones[ip]=psi.makeClone(*wClones[ip]);
hClones[ip]=ham.makeClone(*wClones[ip],*psiClones[ip]);
}
#else
cloneEngine.clone(w,psi,ham,wClones,psiClones,hClones);
#endif
}
/** constructor
* @param h QMCHamiltonian to define the components
* @param hcopy number of copies of QMCHamiltonians
*/
CSPolymerEstimator::CSPolymerEstimator(QMCHamiltonian& h, int hcopy,
MultiChain* polymer)
// : Reptile(polymer)
{
Reptile = polymer;
NumCopies=hcopy;
NumObservables = h.size();
scalars.resize(NumCopies+NumCopies*(NumCopies-1)/2);
scalars_saved=scalars;
//d_data.resize(NumCopies*3+NumCopies*(NumCopies-1)/2);
}
/** constructor
* @param h QMCHamiltonian to define the components
* @param hcopy number of copies of QMCHamiltonians
*/
MJPolymerEstimator::MJPolymerEstimator(QMCHamiltonian& h, int hcopy, MultiChain* polymer)
{
Reptile=polymer;
NumCopies=hcopy;
// Hpointer = &h;
SizeOfHamiltonians = h.sizeOfObservables();
FirstHamiltonian = h.startIndex();
// cout<<"size of Hamiltonian "<<SizeOfHamiltonians<<" First one "<<FirstHamiltonian<<endl;
elocal_name.push_back("LocalEnergy");
for(int i=0; i < SizeOfHamiltonians; i++)
{
elocal_name.push_back(h.getObservableName(i));
//elocal_name.push_back(h.getName(i));
};
elocal_name.push_back("SumPot");
elocal_name.push_back("ElSumPot");
elocal_name.push_back("CenterTruncSumPot");
elocal_name.push_back("Null");
elocal_name.push_back("CenterTruncElSumPot");
elocal_name.push_back("Virial");
elocal_name.push_back("MaxAge");
elocal_name.push_back("MaxTouch");
elocal_name.push_back("centerV");
elocal_name.push_back("EcorrFun");
elocal_name.push_back("Ehead");
elocal_name.push_back("Etail");
elocal_name.push_back("Edecorr");
elocal_name.push_back("Vdecorr");
elocal_name.push_back("RMC_HFCep_1_0");
elocal_name.push_back("RMC_HFCep_1_1");
scalars.resize(SizeOfHamiltonians+23);
scalars_saved=scalars;
pNorm=0.0;
Findex = h.getObservable("HFCep_1_0");
// app_log()<<"Force Index "<<Findex<<endl;
};
/** This should be moved to branch engine */
bool EstimatorManager::put(MCWalkerConfiguration& W, QMCHamiltonian& H, xmlNodePtr cur)
{
vector<string> extra;
cur = cur->children;
while(cur != NULL)
{
string cname((const char*)(cur->name));
if(cname == "estimator")
{
string est_name(MainEstimatorName);
string use_hdf5("yes");
OhmmsAttributeSet hAttrib;
hAttrib.add(est_name, "name");
hAttrib.add(use_hdf5, "hdf5");
hAttrib.put(cur);
if( (est_name == MainEstimatorName) || (est_name=="elocal") )
{
max4ascii=H.sizeOfObservables()+3;
add(new LocalEnergyEstimator(H,use_hdf5=="yes"),MainEstimatorName);
}
else
extra.push_back(est_name);
}
cur = cur->next;
}
if(Estimators.empty())
{
app_log() << " Adding a default LocalEnergyEstimator for the MainEstimator " << endl;
max4ascii=H.sizeOfObservables()+3;
add(new LocalEnergyEstimator(H,true),MainEstimatorName);
}
//Collectables is special and should not be added to Estimators
if(Collectables == 0 && H.sizeOfCollectables())
{
app_log() << " Using CollectablesEstimator for collectables, e.g. sk, gofr, density " << endl;
Collectables=new CollectablesEstimator(H);
}
return true;
}
void CloneManager::makeClones(MCWalkerConfiguration& w,
TrialWaveFunction& psi, QMCHamiltonian& ham)
{
if(wClones.size())
{
app_log() << " Cannot make clones again. Use existing " << NumThreads << " clones" << endl;
return;
}
wClones.resize(NumThreads,0);
psiClones.resize(NumThreads,0);
hClones.resize(NumThreads,0);
wClones[0]=&w;
psiClones[0]=ψ
hClones[0]=&ham;
if(NumThreads==1) return;
app_log() << " CloneManager::makeClones makes " << NumThreads << " clones for W/Psi/H." <<endl;
#if defined(ENABLE_CLONE_PSI_AND_H)
app_log() << " Cloning methods for both Psi and H are used" << endl;
OhmmsInfo::Log->turnoff();
OhmmsInfo::Warn->turnoff();
char pname[16];
for(int ip=1; ip<NumThreads; ++ip)
{
wClones[ip]=new MCWalkerConfiguration(w);
psiClones[ip]=psi.makeClone(*wClones[ip]);
hClones[ip]=ham.makeClone(*wClones[ip],*psiClones[ip]);
}
OhmmsInfo::Log->reset();
OhmmsInfo::Warn->reset();
#else
app_log() << "Old parse method is used." << endl;
cloneEngine.clone(w,psi,ham,wClones,psiClones,hClones);
#endif
}
void HamiltonianPool::clone(const MCWalkerConfiguration& qp, const TrialWaveFunction& psi, const QMCHamiltonian& h,
vector<MCWalkerConfiguration*>& plist,
vector<TrialWaveFunction*>& olist,
vector<QMCHamiltonian*>& hlist)
{
int np=omp_get_max_threads();
{
ReportEngine PRE("HamiltonianPool","clone");
app_log() << "Number of threads = " << np << endl;
}
//temporarily turnoff stream buffer for the clones
OhmmsInfo::Log->turnoff();
OhmmsInfo::Warn->turnoff();
//clone ParticleSet and TrialWaveFunction
WaveFunctionFactory* psiFac=psiPool->getWaveFunctionFactory(psi.getName());
psiFac->setCloneSize(np);
//capture cloned WaveFunctionFactory*
vector<WaveFunctionFactory*> otemp;
otemp.resize(np,0);
//allocate the data on each thread
//#pragma omp parallel
// {
// int ip=omp_get_thread_num();
//#pragma omp critical
// {
// if(ip) {
// char pname[16],oname[16];
// sprintf(pname,"%s.c%i",qp.getName().c_str(),ip);
// plist[ip]=new MCWalkerConfiguration(qp);
// plist[ip]->setName(pname);
//
// sprintf(oname,"%s.c%i",psi.getName().c_str(),ip);
// otemp[ip]= psiFac->clone(plist[ip],ip,oname);
// }
// }
// }
//
// //add the Clones to the pools
// for(int ip=1; ip<np; ip++)
// {
// ptclPool->addParticleSet(plist[ip]);
// psiPool->addFactory(otemp[ip]);
// olist[ip]=otemp[ip]->targetPsi;
// if(ip%2==1) olist[ip]->reverse();
// }
//
//add the Clones to the pools
for(int ip=1; ip<np; ++ip)
{
plist[ip]=new MCWalkerConfiguration(qp);
char oname[16];
sprintf(oname,"%s.c%i",psi.getName().c_str(),ip);
// Don't recreate with a factory anymore
//otemp[ip]= psiFac->clone(plist[ip],ip,oname);
//ptclPool->addParticleSet(plist[ip]);
//psiPool->addFactory(otemp[ip]);
//olist[ip]=otemp[ip]->targetPsi;
// Just clone the TrialWaveFunction.
ptclPool->addParticleSet(plist[ip]);
olist[ip]=psiFac->targetPsi->makeClone(*plist[ip]);
olist[ip]->setName(oname);
//need to add a WaveFunctionFactory so that Hamiltonian can use them
otemp[ip]=new WaveFunctionFactory(*psiFac);//make a shallow copy
otemp[ip]->setPsi(olist[ip]);
psiPool->addFactory(otemp[ip]);
}
//find the HamiltonianFactory* to be cloned
HamiltonianFactory* hFac=0;
PoolType::iterator hit(myPool.find(h.getName()));
if(hit == myPool.end()) {
hFac=(*(myPool.begin())).second;
} else {
hFac=(*hit).second;
}
hFac->setCloneSize(np);
vector<HamiltonianFactory*> htemp;
htemp.resize(np,0);
//#pragma omp parallel
// {
// int ip=omp_get_thread_num();
//#pragma omp critical
// {
// if(ip) {
// char hname[16];
// sprintf(hname,"%s.c%i",h.getName().c_str(),ip);
// htemp[ip]= hFac->clone(plist[ip],olist[ip],ip,hname);
// }
// }
// }
//
// for(int ip=1; ip<np; ip++)
// {
// myPool[htemp[ip]->getName()]=htemp[ip];
// hlist[ip]=htemp[ip]->targetH;
// }
for(int ip=1; ip<np; ip++)
{
char hname[16];
sprintf(hname,"%s.c%i",h.getName().c_str(),ip);
htemp[ip]= hFac->clone(plist[ip],olist[ip],ip,hname);
myPool[htemp[ip]->getName()]=htemp[ip];
hlist[ip]=htemp[ip]->targetH;
}
//restore stream buffer to the original state
OhmmsInfo::Log->reset();
OhmmsInfo::Warn->reset();
}
void HFDBHE_smoothed_phy::add2Hamiltonian(ParticleSet& qp, TrialWaveFunction& psi, QMCHamiltonian& targetH)
{
HFDBHE_smoothed_phy* myClone = new HFDBHE_smoothed_phy(qp);
targetH.addOperator(myClone, myName, true);
myClone->addCorrection(targetH);
}
void HFDBHE_smoothed_phy::addCorrection(QMCHamiltonian& targetH)
{
HFDBHE_smoothed_aux* auxTerm = new HFDBHE_smoothed_aux(this);
string auxName = myName+"_aux";
targetH.addOperator(auxTerm, auxName, false);
}
bool TrialDMCCorrection::putSpecial(xmlNodePtr cur, QMCHamiltonian& h, ParticleSet& P )
{
FirstHamiltonian = h.startIndex();
nObservables=0;
nValues=0;
resum=100000;
int blockSeries(0);
int blockFreq(0);
OhmmsAttributeSet attrib;
attrib.add(resum,"resum");
attrib.add(blockSeries,"max");
attrib.add(blockFreq,"frequency");
attrib.put(cur);
// app_log()<<" Forward walking block size is "<< blockT<<"*Tau"<<endl;
// P.phLength=0;
bool FIRST=true;
CountIndex = P.addPropertyHistory(1);
P.PropertyHistory[CountIndex][0]=0;
xmlNodePtr tcur = cur->children;
while(tcur != NULL) {
string cname((const char*)tcur->name);
// app_log()<<cname<<endl;
if(cname == "Observable")
{
string tagName("none");
int Hindex(-100);
// int blockSeries(0);
// int blockFreq(0);
OhmmsAttributeSet Tattrib;
Tattrib.add(tagName,"name");
// Tattrib.add(blockSeries,"max");
// Tattrib.add(blockFreq,"frequency");
Tattrib.put(tcur);
int numProps = P.PropertyList.Names.size();
// Hindex = P.PropertyList.add(tagName);
Hindex = h.getObservable(tagName)+NUMPROPERTIES;
if(tagName=="LocalPotential") {
Hindex=LOCALPOTENTIAL ;
tagName="LocPot";
} else if (Hindex==(NUMPROPERTIES-1)){
app_log()<<"Not a valid H element("<<Hindex<<") Valid names are:";
for (int jk=0;jk<h.sizeOfObservables();jk++) app_log()<<" "<<h.getObservableName(jk);
app_log()<<endl;
exit(-1);
}
/*
if ((Hindex==-100)){
app_log()<<" Hamiltonian Element "<<tagName<<" does not exist!! "<<Hindex<<endl;
assert(Hindex>=0);
}*/
Names.push_back(tagName);
Hindices.push_back( Hindex);
app_log()<<" Hamiltonian Element "<<tagName<<" was found at "<< Hindex<<endl;
int numT=blockSeries/blockFreq ;
nObservables+=1;
nValues+=numT;
app_log()<<" "<<numT<<" values will be calculated every "<<blockFreq<<"*tau H^-1"<<endl;
vector<int> pms(3);
pms[0]=blockFreq;
pms[1]=numT;
pms[2]=blockSeries+2;
walkerLengths.push_back(pms);
int maxWsize=blockSeries+2;
int pindx = P.addPropertyHistory(maxWsize);
// summed values.
P.addPropertyHistory(numT);
// number of times accumulated. For resum
Pindices.push_back(pindx);
// app_log()<<"pindex "<<pindx<<endl;
}
tcur = tcur->next;
}
app_log()<<"Total number of observables calculated:"<<nObservables<<endl;
app_log()<<"Total number of values calculated:"<<nValues<<endl;
Values.resize(nValues,0.0);
EValues.resize(nValues,0.0);
FWValues.resize(nValues,0.0);
return true;
}
bool ForwardWalking::putSpecial(xmlNodePtr cur, QMCHamiltonian& h, ParticleSet& P)
{
FirstHamiltonian = h.startIndex();
nObservables=0;
nValues=0;
blockT=1;
// OhmmsAttributeSet attrib;
// attrib.add(blockT,"blockSize");
// attrib.put(cur);
xmlNodePtr tcur = cur->children;
while(tcur != NULL) {
string cname((const char*)tcur->name);
if(cname == "Observable")
{
string tagName("none");
int Hindex(-100);
int blockSeries(0);
int blockFreq(0);
OhmmsAttributeSet Tattrib;
Tattrib.add(tagName,"name");
Tattrib.add(blockSeries,"max");
Tattrib.add(blockFreq,"frequency");
Tattrib.put(tcur);
if (tagName.find("*")==string::npos)
{
//Single Observable case
int numProps = P.PropertyList.Names.size();
Hindex = h.getObservable(tagName)+NUMPROPERTIES;
if(tagName=="LocalPotential") {
Hindex=LOCALPOTENTIAL ;
tagName="LocPot";
}
else if(tagName=="LocalEnergy") {
Hindex=LOCALENERGY ;
tagName="LocEn";
}
else if (Hindex==(NUMPROPERTIES-1)){
app_log()<<"Not a valid H element("<<Hindex<<") Valid names are:";
for (int jk=0;jk<h.sizeOfObservables();jk++) app_log()<<" "<<h.getObservableName(jk);
app_log()<<endl;
exit(-1);
}
Names.push_back(tagName);
Hindices.push_back( Hindex);
app_log()<<" Hamiltonian Element "<<tagName<<" was found at "<< Hindex<<endl;
int numT=blockSeries/blockFreq ;
nObservables+=1;
nValues+=numT;
app_log()<<" "<<numT<<" values will be calculated every "<<blockFreq<<"*tau H^-1"<<endl;
vector<int> pms(3);
pms[0]=blockFreq;
pms[1]=numT;
pms[2]=blockSeries+2;
walkerLengths.push_back(pms);
int maxWsize=blockSeries+2;
int pindx = P.addPropertyHistory(maxWsize);
// summed values.
// P.addPropertyHistory(numT);
Pindices.push_back(pindx);
}
else
{
bool FOUNDH(false);
// Multiple observables for this tag
int found=tagName.rfind("*");
tagName.replace (found,1,"");
int numProps = P.PropertyList.Names.size();
for(int j=0;j<h.sizeOfObservables();j++)
{
string Hname = h.getObservableName(j);
if (Hname.find(tagName) != string::npos)
{
// vector<int> Parameters;
// if(blockSeries==0)
// putContent(Parameters,tcur);
// else
// for( int pl=blockFreq;pl<=blockSeries;pl+=blockFreq) Parameters.push_back(pl);
FOUNDH=true;
app_log()<<" Hamiltonian Element "<<Hname<<" was found at "<< j<<endl;
Names.push_back(Hname);
Hindex = j+NUMPROPERTIES;
Hindices.push_back( Hindex);
int numT=blockSeries/blockFreq ;
nObservables+=1;
nValues+=numT;
app_log()<<" "<<numT<<" values will be calculated every "<<blockFreq<<"*tau H^-1"<<endl;
vector<int> pms(3);
pms[0]=blockFreq;
pms[1]=numT;
pms[2]=blockSeries+2;
walkerLengths.push_back(pms);
int maxWsize=blockSeries+2;
int pindx = P.addPropertyHistory(maxWsize);
Pindices.push_back(pindx);
}
}
//handle FOUNDH
if (FOUNDH)
{
nObservables+=1;
}
else
{
app_log()<<"Not a valid H element("<<Hindex<<") Valid names are:";
for (int jk=0;jk<h.sizeOfObservables();jk++) app_log()<<" "<<h.getObservableName(jk);
app_log()<<endl;
APP_ABORT("ForwardWalking::put");
}
}
}
tcur = tcur->next;
}
app_log()<<"Total number of observables calculated:"<<nObservables<<endl;
app_log()<<"Total number of values calculated:"<<nValues<<endl;
Values.resize(nValues);
return true;
}
/** This should be moved to branch engine */
bool EstimatorManager::put(MCWalkerConfiguration& W, QMCHamiltonian& H, xmlNodePtr cur)
{
vector<string> extra;
cur = cur->children;
while(cur != NULL)
{
string cname((const char*)(cur->name));
if(cname == "estimator")
{
string est_name(MainEstimatorName);
string use_hdf5("yes");
OhmmsAttributeSet hAttrib;
hAttrib.add(est_name, "name");
hAttrib.add(use_hdf5, "hdf5");
hAttrib.put(cur);
if( (est_name == MainEstimatorName) || (est_name=="elocal") )
{
if(use_hdf5 == "yes")
{
max4ascii=H.size()+3;//write only physical energies
add(new LocalEnergyEstimatorHDF(H),MainEstimatorName);
}
else
{//fall back to the ascii file
max4ascii=H.sizeOfObservables()+3;
add(new LocalEnergyEstimator(H),MainEstimatorName);
}
}
else if (est_name=="WFMConly")
{
max4ascii=H.sizeOfObservables()+10;
app_log() << " Using WFMConly for the MainEstimator " << endl;
add(new WFMCOnlyEstimator(H),MainEstimatorName);
est_name=MainEstimatorName;
}
else if (est_name=="releasednode")
{
int Smax(100);
int primary(1);
OhmmsAttributeSet hAttrib;
hAttrib.add(Smax, "Smax");
hAttrib.add(primary, "primary");
hAttrib.put(cur);
max4ascii=H.sizeOfObservables()+ 4 + 3*(Smax+1);
app_log() << " Using ReleasedNode for the MainEstimator with Smax="<<Smax<<" and max4ascii="<<max4ascii << endl;
if (primary==2) add(new ReleasedNodeEnergyEstimator(H,Smax),MainEstimatorName);
else add(new AlternateReleasedNodeEnergyEstimator(H,Smax),MainEstimatorName);
est_name=MainEstimatorName;
}
else if (est_name=="forwardwalking")
{
max4ascii=2*H.sizeOfObservables()+4;
app_log() << " Doing forwardwalking on hdf5 " << endl;
add(new ForwardWalkingEstimator(H),MainEstimatorName);
est_name=MainEstimatorName;
} else
extra.push_back(est_name);
}
cur = cur->next;
}
if(Estimators.empty())
{
app_log() << " Adding a default LocalEnergyEstimator for the MainEstimator " << endl;
max4ascii=H.sizeOfObservables()+3;
add(new LocalEnergyEstimator(H),MainEstimatorName);
//add(new LocalEnergyOnlyEstimator(),MainEstimatorName);
}
if(Collectables == 0 && H.sizeOfCollectables())
{
app_log() << " Using CollectablesEstimator for collectables, e.g. sk, gofr, density " << endl;
Collectables=new CollectablesEstimator(H);
add(Collectables,"collectables");
}
return true;
}
CollectablesEstimator::CollectablesEstimator(QMCHamiltonian& h)
: refH(h)
{
scalars.resize(h.sizeOfCollectables());
scalars_saved.resize(h.sizeOfCollectables());
}
int main(int argc, char **argv) {
int nblocks = 10;
int nsteps = 10000;
int nup = 1;
int ndown = 1;
int nw = 1;
RealType Tau = 0.01;
int iargc = 0;
while(iargc<argc) {
if(!strcmp(argv[iargc],"--blocks")) {
nblocks = atoi(argv[++iargc]);
} else if(!strcmp(argv[iargc],"--steps")) {
nsteps = atoi(argv[++iargc]);
} else if(!strcmp(argv[iargc],"--walkers")) {
nw = atoi(argv[++iargc]);
} else if(!strcmp(argv[iargc],"--up")) {
nup = atoi(argv[++iargc]);
} else if(!strcmp(argv[iargc],"--down")) {
ndown = atoi(argv[++iargc]);
} else if(!strcmp(argv[iargc],"--tau")) {
Tau = atof(argv[++iargc]);
}
iargc++;
}
Random.init(0,1,0);
DOMProcessor reader(argv[1]);
MCWalkerConfiguration el;
initQuantumParticle(el,reader);
///create ions
ParticleBase ion;
ion.create(1);
ion.R[0] = 0.0;
IndexType iee = DistanceTable::add(el,"ee");
IndexType iei = DistanceTable::add(ion,el,"ie");
///create a trial wave function
TrialWaveFunction Psi;
initTrialWaveFunction(Psi,reader);
nup = el.last(0);
QMCHamiltonian H;
DistanceTableData* d_ee = DistanceTable::getTable(iee);
DistanceTableData* d_ei = DistanceTable::getTable(iei);
H.add(new CoulombPotential(el.getTotalNum()), d_ei);
H.add(new HartreePotential, d_ee);
H.add(new BareKineticEnergy, NULL);
EstimatorManager Estimators;
Estimators.reset("vmc");
VMC vmc(el,Psi,H,Estimators);
vmc.initialize(nw);
vmc.run(nblocks,nsteps,Tau);
/*
Estimators.reset("dmc");
DMC dmc(el,Psi,H,Estimators);
dmc.run(nblocks,nsteps,Tau);
*/
}
