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


#ifndef QMCPLUSPLUS_RMC_H
#define QMCPLUSPLUS_RMC_H
#include "QMCDrivers/QMCDriver.h"
#include "QMCDrivers/CloneManager.h"
#include "Particle/Reptile.h"
namespace qmcplusplus
{
/** @ingroup QMCDrivers  ParticleByParticle
 * @brief Implements a RMC using threaded execution.
 */
class RMC : public QMCDriver, public CloneManager
{
public:
  /// Constructor.
  using ParticlePos     = ParticleSet::ParticlePos;
  using ReptileConfig_t = Reptile::ReptileConfig_t;

  RMC(const ProjectData& project_data,
      MCWalkerConfiguration& w,
      TrialWaveFunction& psi,
      QMCHamiltonian& h,
      Communicate* comm);
  bool run() override;
  bool put(xmlNodePtr cur) override;
  QMCRunType getRunType() override { return QMCRunType::RMC; }

private:
  int prestepsVMC;
  ///option to enable/disable drift equation for RMC
  std::string rescaleDrift;
  ///projection time of reptile
  RealType beta;
  ///period for walker dump
  int myPeriod4WalkerDump;
  ///number of beads on the reptile, beta/tau
  int beads;
  //number of reptiles.
  int nReptiles;
  ///rescale for time step studies. some int>2 and new beads are inserted in between the old ones.
  int resizeReptile;

  //Calculating the reptiles from scratch or from a previous VMC/DMC/RMC run.
  bool fromScratch;
  //       vector of indices for the action and transprob
  std::vector<int> Action;
  std::vector<int> TransProb;

  ///check the run-time environments
  inline void resetVars()
  {
    prestepsVMC = -1;
    beads       = -1;
    beta        = -1;
    nReptiles   = -1;
  };
  void resetRun();
  //This will resize the MCWalkerConfiguration and initialize the ReptileList.  Does not care for previous runs.
  void resetReptiles(int nReptiles, int nbeads, RealType tau);
  //This will resize the MCWalkerConfiguration and initialize Reptile list.  It will then reinitialize the MCWC with a list of Reptile coordinates
  void resetReptiles(std::vector<ReptileConfig_t>& reptile_samps, RealType tau);
  //For # of walker samples, create that many reptiles with nbeads each.  Initialize each reptile to have the value of the walker "seed".
  void resetReptiles(std::vector<ParticlePos>& walker_samps, int nbeads, RealType tau);
  ///copy constructor (disabled)
  RMC(const RMC&) = delete;
  /// Copy operator (disabled).
  RMC& operator=(const RMC&) = delete;
};
} // namespace qmcplusplus

#endif