SPOSetInputInfo.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: Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory
//                    Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
//
// File created by: Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory
//////////////////////////////////////////////////////////////////////////////////////


#ifndef QMCPLUSPLUS_SPOSET_INPUT_INFO_H
#define QMCPLUSPLUS_SPOSET_INPUT_INFO_H

#include "QMCWaveFunctions/SPOSetInfo.h"


namespace qmcplusplus
{
/** class to read state range information from sposet input
   *  
   *    typically just a temporary object to read and get info from xml
   *
   */
struct SPOSetInputInfo
{
  using RealType   = QMCTraits::RealType;
  using indices_t  = std::vector<int>;
  using energies_t = std::vector<RealType>;

  int group;
  int size;
  int index_min;
  int index_max;
  std::string occ;
  indices_t indices;
  RealType ecut;
  RealType energy_min;
  RealType energy_max;
  energies_t energies;
  RealType matching_tol;

  bool has_size;
  bool has_index_range;
  bool has_occ;
  bool has_ecut;
  bool has_energy_range;
  bool has_indices;
  bool has_energies;

  bool has_index_info;
  bool has_energy_info;

  bool legacy_request;

  int lowest_index;
  int highest_index;
  RealType lowest_energy;
  RealType highest_energy;

  bool all_indices_computed;
  std::vector<bool> occupations;
  indices_t all_indices;

  SPOSetInputInfo(xmlNodePtr cur) { put(cur); }

  SPOSetInputInfo() { reset(); }

  ~SPOSetInputInfo() {}

  void reset();

  void put(xmlNodePtr cur);

  void report(const std::string& pad = "");

  inline int min_index() { return lowest_index; }

  inline int max_index() { return highest_index; }

  inline RealType min_energy() { return lowest_energy; }

  inline RealType max_energy() { return highest_energy; }

  indices_t& get_indices(const std::vector<std::unique_ptr<SPOSetInfo>>& states_vec);

  inline indices_t& get_indices(xmlNodePtr cur, const std::vector<std::unique_ptr<SPOSetInfo>>& states_vec)
  {
    put(cur);
    return get_indices(states_vec);
  }


private:
  void find_index_extrema();
  void find_energy_extrema();

  void occupy_size();
  void occupy_index_range();
  void occupy_occ();
  void occupy_indices();
  void occupy_ecut(const SPOSetInfo& states);
  void occupy_energy_range(const SPOSetInfo& states);
  void occupy_energies(const SPOSetInfo& states);

  void occupy(const std::string& loc, const indices_t& ind);
};

} // namespace qmcplusplus

#endif