ParticleSetPool.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
//////////////////////////////////////////////////////////////////////////////////////


/**@file ParticleSetPool.h
 * @brief Declaration of ParticleSetPool
 */
#ifndef QMCPLUSPLUS_PARTICLESETPOOL_H
#define QMCPLUSPLUS_PARTICLESETPOOL_H

#include "OhmmsData/OhmmsElementBase.h"
#include "Particle/MCWalkerConfiguration.h"
#include "Message/MPIObjectBase.h"
#include "SimulationCell.h"

namespace qmcplusplus
{
/** @ingroup qmcapp
 * @brief Manage a collection of ParticleSet objects
 *
 * This object handles <particleset> elements and
 * functions as a builder class for ParticleSet objects.
 */
class ParticleSetPool : public MPIObjectBase
{
public:
  using PoolType = std::map<std::string, const std::unique_ptr<ParticleSet>>;

  /** constructor
   * @param aname xml tag
   */
  ParticleSetPool(Communicate* c, const char* aname = "particleset");
  ~ParticleSetPool();

  ParticleSetPool(const ParticleSetPool&)            = delete;
  ParticleSetPool& operator=(const ParticleSetPool&) = delete;
  ParticleSetPool(ParticleSetPool&& pset) noexcept;
  ParticleSetPool& operator=(ParticleSetPool&&) = default;

  bool put(xmlNodePtr cur);
  bool get(std::ostream& os) const;
  void reset();

  void output_particleset_info(Libxml2Document& doc, xmlNodePtr root);

  /** initialize the supercell shared by all the particle sets
   *
   *  return value is never checked anywhere
   *  side effect simulation_cell_ UPtr<ParticleLayout> is set
   *  to particle layout created on heap.
   *  This is later directly assigned to pset member variable Lattice.
   */
  bool readSimulationCellXML(xmlNodePtr cur);

  ///return true, if the pool is empty
  inline bool empty() const { return myPool.empty(); }

  /** add a ParticleSet* to the pool with its ownership transferred
   * ParticleSet built outside the ParticleSetPool must be constructed with
   * the simulation cell from this->simulation_cell_.
   */
  void addParticleSet(std::unique_ptr<ParticleSet>&& p);

  /** get a named ParticleSet
   * @param pname name of the ParticleSet
   * @return a MCWalkerConfiguration object with pname
   *
   * When the named ParticleSet is not in this object, return 0.
   */
  ParticleSet* getParticleSet(const std::string& pname);

  /** get a named MCWalkerConfiguration
   * @param pname name of the MCWalkerConfiguration
   * @return a MCWalkerConfiguration object with pname
   *
   * When the named MCWalkerConfiguration is not in this object, return 0.
   */
  MCWalkerConfiguration* getWalkerSet(const std::string& pname);

  /** get the Pool object
   */
  inline const PoolType& getPool() const { return myPool; }

  /// get simulation cell
  const auto& getSimulationCell() const { return *simulation_cell_; }

  /// set simulation cell
  void setSimulationCell(const SimulationCell& simulation_cell) { *simulation_cell_ = simulation_cell; }

  /** randomize a particleset particleset/@random='yes' && particleset@random_source exists
   */
  void randomize();

private:
  /** global simulation cell
   *
   * updated by
   * - readSimulationCellXML() parsing <simulationcell> element
   * - setSimulationCell()
   */
  std::unique_ptr<SimulationCell> simulation_cell_;
  /** List of ParticleSet owned
   *
   * Each ParticleSet has to have a unique name which is used as a key for the map.
   */
  PoolType myPool;
  /** xml node for random initialization.
   *
   * randomize() process initializations just before starting qmc sections
   */
  std::vector<xmlNodePtr> randomize_nodes;
};
} // namespace qmcplusplus
#endif