SpaceGrid.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_SPACEGRID_H
#define QMCPLUSPLUS_SPACEGRID_H

#include <Configuration.h>
#include "OhmmsPETE/Tensor.h"
#include "OhmmsPETE/OhmmsMatrix.h"
#include "Pools/PooledData.h"
#include "QMCHamiltonians/ObservableHelper.h"
#include "Particle/DistanceTable.h"

namespace qmcplusplus
{
class SpaceGrid : public QMCTraits, public PtclOnLatticeTraits
{
public:
  using Point      = TinyVector<RealType, DIM>;
  using BufferType = PooledData<RealType>;
  using Matrix_t   = Matrix<RealType>;

  SpaceGrid(int& nvalues);
  bool put(xmlNodePtr cur,
           std::map<std::string, Point>& points,
           ParticlePos& R,
           std::vector<RealType>& Z,
           int ndp,
           bool is_periodic,
           bool abort_on_fail = true)
  {
    Rptcl       = &R;
    Zptcl       = &Z;
    ndparticles = ndp;
    return put(cur, points, is_periodic, abort_on_fail);
  }
  bool put(xmlNodePtr cur, std::map<std::string, Point>& points, bool is_periodic, bool abort_on_fail = true);
  bool initialize_rectilinear(xmlNodePtr cur, std::string& coord, std::map<std::string, Point>& points);
  bool initialize_voronoi(std::map<std::string, Point>& points);
  void write_description(std::ostream& os, std::string& indent);
  int allocate_buffer_space(BufferType& buf);
  void registerCollectables(std::vector<ObservableHelper>& h5desc, hdf_archive& file, int grid_index) const;
  void evaluate(const ParticlePos& R,
                const Matrix<RealType>& values,
                BufferType& buf,
                std::vector<bool>& particles_outside,
                const DistanceTableAB& dtab);

  bool check_grid(void);
  inline int nDomains(void) { return ndomains; }

  void sum(const BufferType& buf, RealType* vals);

  int buffer_start;
  int buffer_end;

  //private:

  //same for all spacegrids
  enum
  {
    cartesian = 0,
    cylindrical,
    spherical,
    voronoi,
    ncoordinates
  } coordinate;
  int buffer_offset;
  int ndomains;
  int nvalues_per_domain;
  Matrix<RealType> domain_volumes;
  Matrix<RealType> domain_centers;

  //in use if sorting by particle count
  bool chempot;
  int npmin, npmax;
  int npvalues;
  Matrix<RealType> cellsamples;
  enum
  {
    vacuum,
    neutral,
    noref
  } reference;
  std::vector<int> reference_count;

  //really only used for cartesian-like grids
  Point origin;
  Tensor<RealType, DIM> axes;
  Tensor<RealType, DIM> axinv;
  RealType volume;
  Matrix<RealType> domain_uwidths;
  std::string axlabel[DIM];
  std::vector<int> gmap[DIM];
  RealType odu[DIM];
  RealType umin[DIM];
  RealType umax[DIM];
  int dimensions[DIM];
  int dm[DIM];
  bool periodic;

  //voronoi grids
  ParticlePos* Rptcl;
  std::vector<RealType>* Zptcl;
  struct irpair
  {
    RealType r;
    int i;
  };
  std::vector<irpair> nearcell;
  int ndparticles;

  //used only in evaluate
  Point u, ub;
};


} // namespace qmcplusplus

#endif