QMCWavefunction.h

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//            QMcBeaver
//
//         Constructed by 
//
//     Michael Todd Feldmann 
//              and 
//   David Randall "Chip" Kent IV
//
// Copyright 2000.  All rights reserved.
//
// drkent@users.sourceforge.net mtfeldmann@users.sourceforge.net

#ifndef QMCWavefunction_H
#define QMCWavefunction_H

#include <string>
#include <fstream>
#include <iostream>

#include "Array1D.h"
#include "Array2D.h"

using namespace std;

class QMCWavefunction
{
 private:
  int Norbitals;
  int Nbasisfunc;
  int Nalpha;
  int Nbeta;
  int Ncharge;
  int Nelectrons;
  int Ndeterminants;
  double factor;
  string trialFunctionType;

  int unusedIndicator;

  Array2D<qmcfloat> AlphaCoeffs;

  Array2D<int> AlphaOrbitals;

  Array2D<qmcfloat> BetaCoeffs;
  Array2D<int> BetaOrbitals;

  void sortOccupations(bool ordered);

  void unlinkOrbitals();

  void unlinkDeterminants();

 public:

  QMCWavefunction();

  int getNumberOrbitals();

  int getNumberOrbitals(bool isAlpha)
    {
      if(isAlpha)
        return AlphaCoeffs.dim1();
      else
        return BetaCoeffs.dim1();
    }

  int getNumberOrbitals(Array2D<int> & Occupation);

  int getNumberActiveOrbitals();

  int getNumberActiveOrbitals(Array2D<int> & Occupation);

  int getNumberBasisFunctions();

  int getNumberElectrons(bool isAlpha);

  int getNumberElectrons();
  
  int getNumberDeterminants();

  int getUnusedIndicator();

  void makeCoefficients(Array2D<int> & TypeOccupations,
                        Array2D<qmcfloat> & AllCoeffs,
                        Array2D<int> & TypeIndices,
                        Array2D<qmcfloat> & TypeCoeffs,
                        Array2D<int> & TypeSwaps);
  
  Array2D<qmcfloat> * getCoeff(bool isAlpha);
  Array2D<int> * getOccupations(bool isAlpha);
  Array2D<int> * getDeterminantSwaps(bool isAlpha);

  template <class T>
    void getDataForCI(int ci, bool isAlpha, Array2D<T> & from, Array2D<double> & to)
    {
#ifdef QMC_DEBUG
      if(to.dim1() != from.dim1())
        {
          cout << "Error: dim1 (num electrons) doesn't match in QMCWavefunction::getDataForCI\n";
          cout << "     to.n_1 = " << to.dim1() << endl;
          cout << "     to.n_2 = " << to.dim2() << endl;
          cout << "   from.n_1 = " << from.dim1() << endl;
          cout << "   from.n_2 = " << from.dim2() << endl;
          assert(0);
        }
#endif

      Array2D<int> * occ;
      if(isAlpha) occ = & AlphaOrbitals;
      else        occ = & BetaOrbitals;
      
      for(int o = 0; o<to.dim2(); o++){
        int orb = occ->get(ci,o);
        for(int e = 0; e<to.dim1(); e++)
          to(e,o) = from(e,orb);
      }
    }

  void scaleCoeffs(double factor);

  Array2D<qmcfloat> OrbitalCoeffs;
  Array1D<int>      OR_constraints;
  int               numORIndependent;
  
  Array1D<double> CI_coeffs;
  Array1D<int>    CI_constraints;
  int             numCIIndependent;
  Array2D<int> AlphaOccupation;

  Array2D<int> AlphaSwaps;

  Array2D<int> BetaOccupation;

  Array2D<int> BetaSwaps;

  QMCWavefunction operator=( const QMCWavefunction & rhs );

  friend istream& operator >>(istream& strm, QMCWavefunction &rhs);

  friend ostream& operator <<(ostream& strm, QMCWavefunction& rhs);

  void read(int charge, int numberOrbitals, int numberBasisFunctions, 
            int numberDeterminants, string functionType, string runfile);

  int getNumberCIParameters();

  int getNumberORParameters();

  void getCIParameters(Array1D<double> & params, int shift);

  void getORParameters(Array1D<double> & params, int shift);

  void setCIParameters(Array1D<double> & params, int shift);

  double getCINorm();

  void normalizeCI();
    
  void setORParameters(Array1D<double> & params, int shift);

};

#endif

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