SPOSetBuilderFactory.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
//                    Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory
//                    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_BASISSETFACTORY_H
#define QMCPLUSPLUS_BASISSETFACTORY_H

#include "QMCWaveFunctions/WaveFunctionComponentBuilder.h"
#include "QMCWaveFunctions/SPOSetBuilder.h"
#include "type_traits/template_types.hpp"

namespace qmcplusplus
{
class SPOSetBuilderFactory : public MPIObjectBase
{
public:
  using SPOMap = SPOSet::SPOMap;
  using PSetMap = std::map<std::string, const std::unique_ptr<ParticleSet>>;

  /** constructor
   * \param comm communicator
   * \param els reference to the electrons
   * \param ions reference to the ions
   */
  SPOSetBuilderFactory(Communicate* comm, ParticleSet& els, const PSetMap& psets);

  ~SPOSetBuilderFactory();

  std::unique_ptr<SPOSetBuilder> createSPOSetBuilder(xmlNodePtr rootNode);

  /** returns a named sposet from the pool
   *  only use in serial portion of execution
   *  ie during initialization prior to threaded code
   */
  const SPOSet* getSPOSet(const std::string& name) const;

  void buildSPOSetCollection(xmlNodePtr cur);

  bool empty() const { return sposets.empty(); }

  /** add an SPOSet to sposets map.
   * This is only used to handle legacy SPOSet input styles without using sposet_collection
   */
  void addSPOSet(std::unique_ptr<SPOSet>);

  SPOMap&& exportSPOSets() { return std::move(sposets); }

private:
  ///reference to the target particle
  ParticleSet& targetPtcl;

  ///reference to the particle pool
  const PSetMap& ptclPool;

  /// list of all sposets created by the builders of this factory
  SPOMap sposets;

  static std::string basisset_tag;
};
} // namespace qmcplusplus
#endif