DFTAtom.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 DFT_ATOM_H
#define DFT_ATOM_H

#include "AtomBase.h"

class DFTAtom : public Atom
{
private:
  CubicSplineCommon ChargeDensity;
  CubicSplineCommon Hartree;
  CubicSplineCommon ExCorr;
  void UpdateChargeDensity();
  void UpdateHartree();
  void UpdateExCorr();
  Array<double, 1> temp, temp2;
  Potential* BarePot;
  Array<double, 1> OldEnergies;

public:
  ScreenedPot V;
  double NewMix;

  AtomType Type() override;
  /// This function calculates the charge density, hartree and exchange
  /// potentials and places them in pot.
  void UpdateVHXC() override;
  void CalcEnergies(double& kinetic, double& potential, double& hartree, double& XC) override
  {
    assert(0 && "unimplemented");
  }
  void Solve() override;
  void SolveInit();
  double SolveIter();
  void Write(IOSectionClass& out) override;
  void Read(IOSectionClass& in) override;
  void SetGrid(std::shared_ptr<Grid>& newGrid) override;
  void SetBarePot(Potential* pot) override;

  inline double rho(double r) { return ChargeDensity(r); }

  inline double Hartree1(double r, double sum);
  inline double Hartree2(double r, double sum);
};

inline double DFTAtom::Hartree1(double r, double sum)
{
  double rho = ChargeDensity(r);
  return (rho * r * r);
}

inline double DFTAtom::Hartree2(double r, double sum)
{
  double rho = ChargeDensity(r);
  return (rho * r);
}

#endif