NLPPClass.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
//                    Ye Luo, yeluo@anl.gov, Argonne National Laboratory
//                    Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
//
// File created by: Paul R. C. Kent, kentpr@ornl.gov, Oak Ridge National Laboratory
//////////////////////////////////////////////////////////////////////////////////////


#ifndef PSEUDO_CLASS_H
#define PSEUDO_CLASS_H

#include <map>
#include <string>
#include <vector>
#include "CubicSpline.h"
#include "XMLWriterClass2.h"
#ifdef HAVE_CONFIG_H
#include "config.h"
#endif
#include "common/PotentialBase.h"

struct State
{
  int n, l;
  double occ;
  State(int n_, int l_, double occ_) : n(n_), l(l_), occ(occ_) {}
  State(std::string s);
};

class Config
{
  std::vector<State> States;
  std::map<char, int> ChannelRevMap;

public:
  inline const State& operator[](int i) { return States[i]; }

  size_t size() { return States.size(); }

  Config() {}
  Config(std::string s);
};


class ChannelPotentialClass
{
public:
  int l, n_principal;
  // Vl is stored in hartrees
  CubSpline Vl, Vlr;
  CubSpline ul;
  bool HasProjector;
  double Cutoff, Occupation, Eigenvalue;
  double FindCutoff();
  void WriteChannelLog(XMLWriterClass& writer, bool writeVl);
  void WriteChannelLinear(XMLWriterClass& writer, double dr, double rmax, bool writeVl);
  ChannelPotentialClass() : l(0), n_principal(0), Cutoff(0.)
  {
    HasProjector = false;
    Occupation   = 0.0;
    Eigenvalue   = 0.0;
  }
};

typedef enum
{
  XC_LDA,
  XC_GGA,
  XC_HF,
  XC_DF,
  XC_NONE
} XCType;

class PseudoClass : Potential
{
private:
  std::map<std::string, double> UnitToHartreeMap;
  std::map<std::string, double> UnitToBohrMap;
  std::map<XCType, std::string> XCMap;
  std::map<std::string, XCType> XCRevMap;
  std::map<int, std::string> ChannelMap;
  std::map<std::string, int> ChannelRevMap;
  std::map<int, std::string> ZToSymbolMap;
  std::map<int, double> ZToMassMap;
  std::map<std::string, int> SymbolToZMap;
  void SetupMaps();

  std::vector<ChannelPotentialClass> ChannelPotentials;
  CubSpline RhoAtom;
  int AtomicNumber;
  double PseudoCharge, TotalEnergy;
  std::string EnergyUnit, LengthUnit;
  // The grid is stored in bohr
  SimpleGrid PotentialGrid;
  XCType XC;
  bool Relativistic;
  int LocalChannel;
  void Write4Block(FILE* fout, std::vector<double>& data, int indent = 2);
  bool GetNextState(std::string& state, int& n, int& l, double& occ);
  //
  const double grid_delta;
  double DensityMix;

public:
  bool WriteLogGrid;

  int GetNumChannels();
  bool HaveProjectors();
  bool ReadBFD_PP(std::string fileName);
  bool ReadCASINO_PP(std::string fileName);
  bool ReadCASINO_WF(std::string fileName, int l);
  bool ReadFHI_PP(std::string fileName);
  bool ReadGAMESS_PP(std::string fileName);
  bool ReadUPF_PP(std::string fileName);
  void WriteXML(std::string fileName);
  void WriteABINIT(std::string fileName = "");
  void WriteUPF(std::string fileName);
  void WriteASCII();
  void WriteFHI(std::string filename);
  void WriteFPMD(std::string filename);
  void WriteCASINO(std::string filename);
  void WriteHDF5(std::string filename);
  void CalcProjector(std::string refstate, int lchannel);
  double V(double r) override;
  double V(int l, double r) override;
  double dVdr(double r) override;
  double dVdr(int l, double r) override;
  double d2Vdr2(double r) override;
  double d2Vdr2(int l, double r) override;
  void Write(IOSectionClass& out) override;
  void Read(IOSectionClass& in) override;

  void SetDensityMix(double mix) { DensityMix = mix; }

  void SetLocalChannel(int local) { LocalChannel = local; }

  PseudoClass()
      : XC(XC_NONE), Relativistic(false), LocalChannel(-1), grid_delta(0.001), DensityMix(0.75), WriteLogGrid(false)
  {
    SetupMaps();
  }
};

#endif