/** 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;
}
/** 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);
}
}
}
LocalEnergyEstimatorHDF::LocalEnergyEstimatorHDF(QMCHamiltonian& h)
:refH(h)
{
SizeOfHamiltonians = h.sizeOfObservables();
FirstHamiltonian = h.startIndex();
scalars.resize(SizeOfHamiltonians+LE_MAX);
scalars_saved.resize(SizeOfHamiltonians+LE_MAX);
}
/** 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;
}
/** 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;
};
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;
}