BandInfo.cpp

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//////////////////////////////////////////////////////////////////////////////////////
// This file is distributed under the University of Illinois/NCSA Open Source License.
// See LICENSE file in top directory for details.
//
// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
//
// File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
//                    Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
//
// File created by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
//////////////////////////////////////////////////////////////////////////////////////


/** @file BandInfo.cpp
 */
#include "BandInfo.h"
#include "QMCWaveFunctions/SPOSetInfo.h"
namespace qmcplusplus
{
BandInfoGroup::BandInfoGroup() : FirstSPO(0), NumSPOs(0), FirstBand(0) {}

void BandInfoGroup::selectBands(const std::vector<BandInfo>& bigspace, double emin, double emax)
{
  myBands.clear();
  if (emin > emax)
    return;

  int iorb    = 0;
  int N       = bigspace.size();
  int n_lower = 0;
  do
  {
    if (bigspace[iorb].Energy >= emin)
      break;
    n_lower += (bigspace[iorb].MakeTwoCopies) ? 2 : 1;
    ++iorb;
  } while (iorb < N);

  if (iorb >= N)
  {
    APP_ABORT("BandInfoGroup::selectBands failed due to iorb>=N");
  }

  FirstSPO  = n_lower;
  FirstBand = iorb;
  NumSPOs   = 0;
  while (iorb < N)
  {
    if (bigspace[iorb].Energy >= emax)
      break;
    myBands.push_back(bigspace[iorb]);
    NumSPOs += (bigspace[iorb].MakeTwoCopies) ? 2 : 1;
    ++iorb;
  }

  app_log() << "BandInfoGroup::selectBands using energy [" << emin << "," << emax << ")" << std::endl;
  app_log() << "  Number of distinct bands " << myBands.size() << std::endl;
  app_log() << "  First Band index " << FirstBand << std::endl;
  app_log() << "  First SPO index " << FirstSPO << std::endl;
  app_log() << "  Size of SPOs " << NumSPOs << std::endl;

  //for(int i=0; i<myBands.size(); ++i)
  //  app_log() << myBands[i].TwistIndex << " " << myBands[i].Energy << std::endl;
  app_log().flush();
}

void BandInfoGroup::selectBands(const std::vector<BandInfo>& bigspace, int first_orb, int num_spos, bool relative)
{
  app_log() << "BandInfoGroup::selectBands bigspace has " << bigspace.size() << " distinct orbitals " << std::endl;
  myBands.clear();

  int iorb    = 0;
  int N       = bigspace.size();
  int n_lower = 0;
  do
  {
    if (iorb >= first_orb)
      break;
    n_lower += (bigspace[iorb].MakeTwoCopies) ? 2 : 1;
    ++iorb;
  } while (iorb < N);

  if (iorb >= N)
  {
    APP_ABORT("BandInfoGroup::selectBands failed due to iorb>=N");
  }

  FirstSPO   = (relative) ? n_lower : 0;
  FirstBand  = iorb;
  NumSPOs    = 0;
  int ns_max = num_spos - 1;
  while (iorb < N && NumSPOs < num_spos)
  {
    //if(myBands.size()>=num_orbs) break;
    myBands.push_back(bigspace[iorb]);
    NumSPOs += (NumSPOs < ns_max && bigspace[iorb].MakeTwoCopies) ? 2 : 1;
    ++iorb;
  }

  app_log() << "BandInfoGroup::selectBands using distinct orbitals [" << first_orb << "," << iorb << ")" << std::endl;
  app_log() << "  Number of distinct bands " << myBands.size() << std::endl;
  app_log() << "  First Band index " << FirstBand << std::endl;
  app_log() << "  First SPO index " << FirstSPO << std::endl;
  app_log() << "  Size of SPOs " << NumSPOs << std::endl;
}

//  void BandInfoGroup::selectBands(const std::vector<BandInfo>& bigspace, int first_orb, int last_orb)
//  {
//    app_log() << "BandInfoGroup::selectBands bigspace has " << bigspace.size() << " distinct orbitals " << std::endl;
//    myBands.clear();
//
//    int iorb=0;
//    int N=bigspace.size();
//    bool skipit=true;
//    int n_lower=0;
//    do
//    {
//      if(iorb>=first_orb) break;
//      n_lower += (bigspace[iorb].MakeTwoCopies)?2:1;
//      ++iorb;
//    } while(iorb<N);
//
//    if(iorb>=N)
//    {
//      APP_ABORT("BandInfoGroup::selectBands failed due to iorb>=N");
//    }
//
//    if(first_orb != iorb)
//    {
//      APP_ABORT("Cannot locate the first SPO ");
//    }
//
//    int num_orbs=last_orb-first_orb;
//    if(num_orbs<=0)
//    {
//      APP_ABORT("BandInfoGroup::selectBands(bigspace,first_orb,last_orb) Illegal range ");
//    }
//
//    FirstSPO=n_lower;
//    FirstBand=iorb;
//    NumSPOs=0;
//    while(iorb<N)
//    {
//      if(myBands.size()>=num_orbs) break;
//      myBands.push_back(bigspace[iorb]);
//      NumSPOs += (bigspace[iorb].MakeTwoCopies)?2:1;
//      ++iorb;
//    }
//
//    //for(int i=0; i<myBands.size(); ++i)
//    //  app_log() << myBands[i].TwistIndex << " " << myBands[i].Energy << std::endl;
//
//    app_log().flush();
//  }
} // namespace qmcplusplus