C++ MCWalkerConfiguration::createWalkers方法代码示例

/**  Write the set of walker configurations to the HDF5 file.  
 *@param W set of walker configurations
 *@param ic the number of frames
 *
 * \if ic==-1
 *  use only the last frame for a restart
 * \else if ic>=0
 *  use ic frames from the file for opitimizations
 */
bool  
HDFWalkerInput0::put(MCWalkerConfiguration& W, int ic){

  if(Counter<0) return false;

  int selected = ic;
  if(ic<0) {
    XMLReport("Will use the last set from " << NumSets << " of configurations.")
    selected = NumSets-1;
  }

  typedef MCWalkerConfiguration::PosType PosType;
  typedef MCWalkerConfiguration::PropertyContainer_t ProtertyContainer_t;

  typedef Matrix<PosType>  PosContainer_t;

  int nwt = 0;
  int npt = 0;
  //2D array of PosTypes (x,y,z) indexed by (walker,particle)
  PosContainer_t Pos_temp;

  //open the group
  char GrpName[128];
  sprintf(GrpName,"config%04d",selected);
  hid_t group_id = H5Gopen(h_config,GrpName);
    
  HDFAttribIO<PosContainer_t> Pos_in(Pos_temp);
  //read the dataset
  Pos_in.read(group_id,"coord");
  //close the group
  H5Gclose(group_id);

  /*check to see if the number of walkers and particles is  consistent with W */
  int nptcl = Pos_temp.cols();
  nwt = Pos_temp.rows();

  int curWalker = W.getActiveWalkers();
  if(curWalker) {
    LOGMSG("Adding " << nwt << " walkers to " << curWalker)
    W.createWalkers(nwt);
  } else {
    W.resize(nwt,nptcl); 
  }

  //assign configurations to W
  int iw=0;
  MCWalkerConfiguration::iterator it = W.begin()+curWalker; 
  MCWalkerConfiguration::iterator it_end = W.end(); 
  while(it != it_end) {
    std::copy(Pos_temp[iw],Pos_temp[iw+1], (*it)->R.begin());
    ++it;++iw;
  }

  return true;
}

bool  
HDFWalkerInput0::append(MCWalkerConfiguration& W, int blocks){

  if(Counter<0) return false;

  //if(nwalkers<0) return put(W,-1);

  typedef MCWalkerConfiguration::PosType PosType;
  typedef Matrix<PosType>  PosContainer_t;
  PosContainer_t Pos_temp;

  int nw_in=0;
  int firstConf=std::max(0,NumSets-blocks);
  if(blocks<0) firstConf=0;

  for(int iconf=firstConf; iconf<NumSets; iconf++) {
    //open the group
    char GrpName[128];
    sprintf(GrpName,"config%04d",iconf);
    hid_t group_id = H5Gopen(h_config,GrpName);
    HDFAttribIO<PosContainer_t> Pos_in(Pos_temp);
    //read the dataset
    Pos_in.read(group_id,"coord");
    //close the group
    H5Gclose(group_id);
    /*check to see if the number of walkers and particles is  consistent with W */
    int nptcl = Pos_temp.cols();
    int nwt = Pos_temp.rows();
    int curWalker=0;
    if(nptcl != W.getParticleNum()) {
      W.resize(nwt,nptcl); 
    } else {
      curWalker=W.getActiveWalkers();
      W.createWalkers(nwt);
    }
    MCWalkerConfiguration::iterator it = W.begin()+curWalker; 
    for(int iw=0; iw<nwt; iw++) {
      //std::copy(Post_temp[iw],Post_temp[iw+1], (*it)->R.begin());
      for(int iat=0; iat < nptcl; iat++){
        (*it)->R(iat) = Pos_temp(iw,iat);
      }
      ++it;
    }
    nw_in += nwt; 
  }

  LOGMSG("Total " << nw_in << " walkers are loaded using " << NumSets-firstConf << " blocks.")
  return true;
}

bool
HDFWalkerInputCollect::read(MCWalkerConfiguration& W, int firstConf, int lastConf) {

    int myID = OHMMS::Controller->mycontext();
    hid_t mastercf = H5Gopen(fileID,"config_collection");

    char confName[128];
    char coordName[128];

#if H5_VERS_RELEASE < 4
    hssize_t offset[3];
#else
    hsize_t offset[3];
#endif
    hsize_t dimIn[3],dimTot[3];
    offset[0]=0;
    offset[1]=0;
    offset[2]=0;

    typedef MCWalkerConfiguration::PosType PosType;

    vector<PosType> pos;
    int nwRead=0;

    for(int iconf=firstConf; iconf<lastConf; iconf++) {

        sprintf(coordName,"config%04d/coord",iconf);
        hid_t dataset = H5Dopen(mastercf,coordName);
        hid_t dataspace = H5Dget_space(dataset);
        int rank = H5Sget_simple_extent_ndims(dataspace);
        int status_n = H5Sget_simple_extent_dims(dataspace, dimTot, NULL);

        if(CollectMode) {
            distribute(dimTot[0]);
        } else  {
            OffSet[myID]=0;
            OffSet[myID+1]=dimTot[0];
        }

        //get the input dimension
        dimIn[0]=OffSet[myID+1]-OffSet[myID];
        dimIn[1]=dimTot[1];
        dimIn[2]=dimTot[2];
        offset[0]=OffSet[myID];

        vector<PosType> posIn(dimIn[0]*dimIn[1]);

        hid_t memspace = H5Screate_simple(3, dimIn, NULL);
        herr_t status = H5Sselect_hyperslab(dataspace,H5S_SELECT_SET, offset,NULL,dimIn,NULL);
        status = H5Dread(dataset, H5T_NATIVE_DOUBLE, memspace, dataspace, H5P_DEFAULT, &(posIn[0][0]));

        H5Sclose(memspace);
        H5Dclose(dataset);
        H5Sclose(dataspace);

        pos.insert(pos.end(), posIn.begin(), posIn.end());
        nwRead += dimIn[0];
    }

    H5Gclose(mastercf);

    int curWalker = W.getActiveWalkers();
    int nptcl=W.getTotalNum();
    if(curWalker) {
        W.createWalkers(nwRead);
    } else {
        W.resize(nwRead,nptcl);
    }

    MCWalkerConfiguration::iterator it = W.begin()+curWalker;
    int ii=0;
    for(int iw=0; iw<nwRead; iw++) {
        //std::copy(Post_temp[iw],Post_temp[iw+1], (*it)->R.begin());
        for(int iat=0; iat < nptcl; iat++,ii++) {
            (*it)->R(iat) = pos[ii];
        }
        ++it;
    }

    return true;
}