QMCSCFJastrow.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 QMCSCFJastrow_H
#define QMCSCFJastrow_H

#include <iostream>
#include <sstream>

#include "QMCFunctions.h"
#include "QMCSlater.h"
#include "QMCInput.h"
#include "QMCJastrow.h"
#include "QMCPotential_Energy.h"
#include "QMCDouble.h"
#include "QMCHartreeFock.h"
#include "QMCConfigIO.h"
#include "IeeeMath.h"
#include "QMCNuclearForces.h"
#include "QMCWalkerData.h"

using namespace std;

class QMCSCFJastrow : public QMCFunctions
{
public:
  QMCSCFJastrow();

  QMCSCFJastrow(QMCInput *input, QMCHartreeFock* HF);

  QMCSCFJastrow(QMCInput *input);

  QMCSCFJastrow(const QMCSCFJastrow & rhs );

  ~QMCSCFJastrow();

  void initialize(QMCInput *input, QMCHartreeFock *HF); 

  void evaluate(Array2D<double> &X, QMCWalkerData & data);
  void evaluate(Array1D<QMCWalkerData *> &walkerData, 
                Array1D<Array2D<double> * > &xData, int num);

  void operator=(const QMCSCFJastrow & rhs );

 private:
  QMCWalkerData * wd;
  Array2D<double> * x;
  int iWalker;

  QMCSlater Alpha, Beta; 
  QMCJastrow Jastrow;  
  QMCPotential_Energy PE;
  QMCNuclearForces nf;

  QMCDouble Psi;

  double Laplacian_PsiRatio;

  double E_Local;

  Array1D<double> termPR;
  double** term_AlphaGrad;
  double** term_BetaGrad;
  
  Array1D<double>* alphaPsi;
  Array3D<double>* alphaGrad;
  Array1D<double>* alphaLaplacian;
  
  Array1D<double>* betaPsi;
  Array3D<double>* betaGrad;
  Array1D<double>* betaLaplacian;

  Array2D<double>* JastrowGrad;

  void calculate_Psi_quantities();

  void update_SCF();

  void calculate_CorrelatedSampling(Array1D<QMCWalkerData *> &walkerData,
                                    Array1D<Array2D<double> * > &xData,
                                    int num);

  void calculate_Modified_Grad_PsiRatio();

  void calculate_JastrowDerivatives(int & ai);

  void calculate_CIDerivatives(int & ai);

  void calculate_OrbitalDerivatives(int & ai);

  void checkParameterDerivatives();
            
  QMCDouble getPsi()
    {
      return Psi;
    }
  
  double getLocalEnergy()
    {
      return E_Local;
    }
  
  double getKineticEnergy()
    {
      return -0.5 * Laplacian_PsiRatio; 
    }
  
  double getPotentialEnergy(int whichWalker)
    {
      return PE.getEnergy(whichWalker); 
    }
  
  double getEnergyEE(int whichWalker)
    {
      return PE.getEnergyEE(whichWalker);
    }
  
  double getEnergyNE(int whichWalker)
    {
      return PE.getEnergyNE(whichWalker);
    }
  
  void calculate_E_Local(int whichWalker)
    {
      E_Local = -0.5 * Laplacian_PsiRatio + PE.getEnergy(whichWalker);
    }
  
  bool isSingular(int whichWalker);
};

#endif

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