QMCThreeBodyCorrelationFunctionParameters.h

Go to the documentation of this file.

//            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 QMCThreeBodyCorrelationFunctionParameters_H
#define QMCThreeBodyCorrelationFunctionParameters_H

#include <iostream>
#include <string>

#include "Array1D.h"
#include "Array2D.h"
#include "QMCThreeBodyCorrelationFunctionFactory.h"
#include "StringManipulation.h"

using namespace std;

class QMCThreeBodyCorrelationFunctionParameters
{
 public:
  QMCThreeBodyCorrelationFunctionParameters();

  QMCThreeBodyCorrelationFunctionParameters(
                        const QMCThreeBodyCorrelationFunctionParameters & rhs);

  ~QMCThreeBodyCorrelationFunctionParameters();

  Array1D<double> getFreeParameters();

  string getParticle1Type();

  string getParticle2Type();

  string getParticle3Type();

  int getNumberOfFreeParameters();

  int getNumberOfTotalParameters();

  QMCThreeBodyCorrelationFunction * getThreeBodyCorrelationFunction();    

  bool isUsed() const;

  void setParticle1Type(string val);
    
  void setParticle2Type(string val);    

  void setParticle3Type(string val);    

  void operator = (const QMCThreeBodyCorrelationFunctionParameters & rhs);

  bool read(istream & strm);

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

  double getCutoffDist();

  void zeroOutDerivatives();

  void setFreeParameters(const Array1D<double> & free);

  void setTotalParameters(const Array1D<double> & total);

  void totalDerivativesToFree(int & shift,
                              Array1D<double> & p_a,
                              Array1D< Array2D<double> > & p2_xa,
                              Array1D<double> & p3_xxa) const;

  void totalDerivativesAccumulate(QMCThreeBodyCorrelationFunctionParameters & rhs);

  Array1D<double> pt_a;
  Array1D< Array2D<double> > pt2_xa;
  Array1D<double> pt3_xxa;

 private:
  void initializeThreeBodyCorrelationFunctionParameters();    
  void setThreeBodyCorrelationFunction();
  
  void getFree(const Array1D<double> & total,
               Array1D<double> & free);
  
  void totalToFree(const Array1D<double> & total,
                   Array1D<double> & free) const;

  inline int map(int l, int m, int n) const
    {
      return l*NeN*Nee + m*Nee + n;
    }

  void freeToTotal(const Array1D<double> & free,
                   Array1D<double> & total);

  void makeParamDepMatrix();
  void gaussianParamDepMatrix();

  bool checkCuspAndSymmetry();

  Array1D<string> ParticleTypes;

  int NumberOfParameterTypes;
  Array1D<int> NumberOfParameters;
  
  Array1D<double> Parameters;

  Array1D<bool> isFree;

  Array1D<double> tempArray;
  int TotalNumberOfParameters;

  Array1D<double> freeParameters;
  int NumberOfFreeParameters;

  int NeN;
  int Nee;

  int C;
  double cutoff;

  Array2D<double> paramDepMatrix;

  string threeBodyCorrelationFunctionType;
  QMCThreeBodyCorrelationFunction* ThreeBodyCorrelationFunction;
};

#endif

---