QMCCostFunctionBatched.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: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign
//                    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
//////////////////////////////////////////////////////////////////////////////////////


#ifndef QMCPLUSPLUS_COSTFUNCTION_BATCHED_H
#define QMCPLUSPLUS_COSTFUNCTION_BATCHED_H

#include "QMCDrivers/WFOpt/QMCCostFunctionBase.h"
#include "QMCDrivers/CloneManager.h"
#include "QMCWaveFunctions/OrbitalSetTraits.h"

namespace qmcplusplus
{
/** @ingroup QMCDrivers
 * @brief Implements wave-function optimization
 *
 * Optimization by correlated sampling method with configurations
 * generated from VMC running on a single thread.
 */

class CostFunctionCrowdData;

namespace testing
{
class LinearMethodTestSupport;
};


class QMCCostFunctionBatched : public QMCCostFunctionBase, public QMCTraits
{
public:
  ///Constructor.
  QMCCostFunctionBatched(ParticleSet& w,
                         TrialWaveFunction& psi,
                         QMCHamiltonian& h,
                         SampleStack& samples,
                         const std::vector<int>& walkers_per_crowd,
                         Communicate* comm);

  ///Destructor
  ~QMCCostFunctionBatched() override;

  void getConfigurations(const std::string& aroot) override;
  void checkConfigurations(EngineHandle& handle) override;
#ifdef HAVE_LMY_ENGINE
  void engine_checkConfigurations(cqmc::engine::LMYEngine<Return_t>* EngineObj,
                                  DescentEngine& descentEngineObj,
                                  const std::string& MinMethod) override;
#endif


  void resetPsi(bool final_reset = false) override;
  void GradCost(std::vector<Return_rt>& PGradient, const std::vector<Return_rt>& PM, Return_rt FiniteDiff = 0) override;
  Return_rt fillOverlapHamiltonianMatrices(Matrix<Return_rt>& Left, Matrix<Return_rt>& Right) override;

protected:
  /// H components used in correlated sampling. It can be KE or KE+NLPP
  std::vector<std::string> H_KE_node_names_;

  Matrix<Return_rt> RecordsOnNode_;

  /** Temp derivative properties and Hderivative properties of all the walkers
  */
  Matrix<Return_t> DerivRecords_;
  Matrix<Return_rt> HDerivRecords_;

  EffectiveWeight correlatedSampling(bool needGrad = true) override;

  SampleStack& samples_;

  // Number of samples local to each MPI rank
  int rank_local_num_samples_;

  // Number of walkers per crowd. Size of vector is number of crowds.
  std::vector<int> walkers_per_crowd_;

  NewTimer& check_config_timer_;
  NewTimer& corr_sampling_timer_;
  NewTimer& fill_timer_;


#ifdef HAVE_LMY_ENGINE
  size_t total_samples();
  Return_rt LMYEngineCost_detail(cqmc::engine::LMYEngine<Return_t>* EngineObj) override;
#endif

  friend testing::LinearMethodTestSupport;
};
} // namespace qmcplusplus
#endif