QMCThreeBodyJastrow.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 QMCThreeBodyJastrow_H
#define QMCThreeBodyJastrow_H

#include <string>

#include "Array1D.h"
#include "Array2D.h"
#include "QMCInput.h"
#include "QMCJastrowParameters.h"
#include "QMCWalkerData.h"

using namespace std;

class QMCThreeBodyJastrow
{
public:
  QMCThreeBodyJastrow();

  ~QMCThreeBodyJastrow();

  void initialize(QMCInput * input);

  void evaluate( QMCJastrowParameters & JP, QMCWalkerData * wData,
                 Array2D<double> & X);

  double get_p_a_ln(int ai);

  Array2D<double> * get_p2_xa_ln(int ai);

  double get_p3_xxa_ln(int ai);

  double jastrowOnGrid(QMCJastrowParameters & JP,
                       int E,
                       Array2D<double> & R,
                       Array2D<double> & grid,
                       Array1D<double> & integrand);

 protected:
  QMCWalkerData * wd;

  Array1D<double>            p_a;
  Array1D< Array2D<double> > p2_xa;
  Array1D<double>            p3_xxa;

  Array1D<QMCThreeBodyCorrelationFunctionParameters> * EupEdnNuclear;
  Array1D<QMCThreeBodyCorrelationFunctionParameters> * EupEupNuclear;
  Array1D<QMCThreeBodyCorrelationFunctionParameters> * EdnEdnNuclear;

private:    
  void packageDerivatives();

  void updateOne(QMCJastrowParameters & JP, Array2D<double> & X);
  void updateAll(QMCJastrowParameters & JP, Array2D<double> & X);

  void collectForPair(int Electron1, 
                      int Electron2,
                      int Nuclei,
                      QMCThreeBodyCorrelationFunctionParameters * paramset);
  
};
#endif

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