QMCJastrow.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 QMCJastrow_H
#define QMCJastrow_H

#include <iostream>
#include <math.h>

#include "Array2D.h"
#include "QMCInput.h"
#include "QMCJastrowParameters.h"
#include "QMCJastrowElectronNuclear.h"
#include "QMCJastrowElectronElectron.h"
#include "QMCThreeBodyJastrow.h"
#include "Stopwatch.h"
#include "IeeeMath.h"
#include "QMCWalkerData.h"

#ifdef QMC_GPU
#include "GPUQMCJastrowElectronElectron.h"
#endif

using namespace std;


class QMCJastrow
{
public:
  QMCJastrow();

  ~QMCJastrow();

  void initialize(QMCInput * input);

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

  void evaluate(Array2D<double> & R);

#ifdef QMC_GPU

  void setUpGPU(GLuint aElectrons, GLuint bElectrons, int num);

  void gpuEvaluate(Array1D<Array2D<double>*> &X, int num);

#endif

  void evaluate( QMCJastrowParameters & JP,
                 Array1D<QMCWalkerData *> &walkerData,
                 Array1D<Array2D<double>*> &X,
                 int num, int start);

  QMCDouble getJastrow(int which);

  double get_p_a(int which, int ai);
  
  double getLnJastrow(int which);

  double get_p_a_ln(int which, int ai);
  
  Array2D<double> * getGradientLnJastrow(int which);

  Array2D<double> * get_p2_xa_ln(int which, int ai);

  double getLaplacianLnJastrow(int which);

  double get_p3_xxa_ln(int which, int ai);
  
  void operator=(const QMCJastrow & rhs );

protected:
  Array1D<double> sum_U;
  Array1D< Array2D<double> > grad_sum_U;
  Array1D<double> laplacian_sum_U;

  Array2D<double>  p_a;
  Array2D< Array2D<double> > p2_xa;
  Array2D<double> p3_xxa;
  
private:
  QMCJastrowElectronNuclear JastrowElectronNuclear;

#ifdef QMC_GPU
  GPUQMCJastrowElectronElectron gpuJEE;
#endif

  QMCJastrowElectronElectron JastrowElectronElectron;
  QMCThreeBodyJastrow ThreeBodyJastrow;
  QMCInput* Input;
};

#endif

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