CSUpdateBase.h

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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
//                    Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign
//                    Raymond Clay III, j.k.rofling@gmail.com, Lawrence Livermore National Laboratory
//                    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 CSUpdateBase.h
 * @brief Definition of CSVUpdateBase
 */
#ifndef QMCPLUSPLUS_CORRELATEDSAMPLINGBASE_H
#define QMCPLUSPLUS_CORRELATEDSAMPLINGBASE_H

#include "QMCDrivers/QMCUpdateBase.h"

namespace qmcplusplus
{
struct CSEnergyEstimator;
class CSUpdateBase : public QMCUpdateBase
{
public:
  CSUpdateBase(MCWalkerConfiguration& w,
               std::vector<TrialWaveFunction*>& psi,
               std::vector<QMCHamiltonian*>& h,
               RandomBase<FullPrecRealType>& rg);

  ~CSUpdateBase() override;

  int nPsi;
  bool useDrift;
  std::vector<RealType> logpsi;
  std::vector<RealType> sumratio;
  std::vector<RealType> invsumratio;
  std::vector<RealType> avgNorm;
  std::vector<RealType> avgWeight;
  std::vector<RealType> logNorm;
  std::vector<RealType> cumNorm;
  std::vector<RealType> instRij;
  std::vector<RealType> ratio;
  Matrix<RealType> ratioIJ;
  std::string useDriftOption;

  Matrix<RealType> RatioIJ;
  ///multiple estimator
  CSEnergyEstimator* multiEstimator;
  ///a list of QMCHamiltonians for multiple method
  std::vector<QMCHamiltonian*> H1;
  ///a list of TrialWaveFunctions for multiple method
  std::vector<TrialWaveFunction*> Psi1;

  std::vector<ParticleSet::ParticleGradient*> G1;
  std::vector<ParticleSet::ParticleLaplacian*> L1;

  //a list of single particle gradients for multiple wavefunctions;
  std::vector<GradType> g1_old;
  std::vector<GradType> g1_new;

  //The following are utility functiosn for computing sumratio
  //when using pbyp moves.
  //
  //Using psi and <w> (logpsi and avgnorm), this computes
  // \Sum_i |\frac{\Psi_i}{\Psi_j}|^2 for all j.
  void computeSumRatio(const std::vector<RealType>& logpsi,
                       const std::vector<RealType>& avgNorm,
                       std::vector<RealType>& sumratio);

  void computeSumRatio(const Matrix<RealType>& ratioij, std::vector<RealType>& sumratio);

  void computeSumRatio(const std::vector<RealType>& logpsi,
                       const std::vector<RealType>& avgNorm,
                       Matrix<RealType>& ratioij,
                       std::vector<RealType>& sumratio);

  void updateRatioMatrix(const std::vector<RealType>& ratio_pbyp, Matrix<RealType>& ratioij);

  void resizeWorkSpace(int nw, int nptcls);
  void updateNorms();
  void updateAvgWeights();
  void initCSWalkers(WalkerIter_t it, WalkerIter_t it_end, bool resetNorms);
  void initCSWalkersForPbyP(WalkerIter_t it, WalkerIter_t it_end, bool resetNorms);
  void updateCSWalkers(WalkerIter_t it, WalkerIter_t it_end);
};
} // namespace qmcplusplus

#endif