C++ QMCHamiltonian::startIndex方法代码示例

  /** 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);
 }

 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);
 }

/** 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);
//.........这里部分代码省略.........