AtomBase.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: Paul R. C. Kent, kentpr@ornl.gov, Oak Ridge National Laboratory
//
// File created by: Paul R. C. Kent, kentpr@ornl.gov, Oak Ridge National Laboratory
//////////////////////////////////////////////////////////////////////////////////////


//           http://pathintegrals.info                     //
/////////////////////////////////////////////////////////////

#ifndef ATOM_BASE_H
#define ATOM_BASE_H

#include "RadialWF.h"

#include <memory> // std::shared_ptr

typedef enum
{
  DFTType,
  HFType,
  OEPType
} AtomType;

class Atom
{
protected:
  std::shared_ptr<Grid> grid;

public:
  Array<RadialWF, 1> RadialWFs;
  virtual AtomType Type()                                                                     = 0;
  virtual void UpdateVHXC()                                                                   = 0;
  virtual void CalcEnergies(double& kinetic, double& potential, double& hartree, double& HXC) = 0;
  virtual void Solve()                                                                        = 0;
  virtual void Write(IOSectionClass& out)                                                     = 0;
  virtual void Read(IOSectionClass& in)                                                       = 0;
  virtual void SetGrid(std::shared_ptr<Grid>& newGrid)                                        = 0;
  inline Grid* GetGrid() { return grid.get(); }
  inline double NumElecs();
  virtual void SetBarePot(Potential* pot) = 0;
};

inline double Atom::NumElecs()
{
  double num = 0.0;
  for (int i = 0; i < RadialWFs.size(); i++)
    num += RadialWFs(i).Occupancy;
  return num;
}


#endif