QMCWalkerData.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 QMCWALKERDATA_H
#define QMCWALKERDATA_H

#include <iostream>
#include <sstream>

#include "Array1D.h"
#include "Array2D.h"
#include "QMCDouble.h"
#include "QMCInput.h"

using namespace std;

class QMCWalkerData {
 public:
  QMCWalkerData();
  ~QMCWalkerData();

  void initialize(int numDimensions, int numNucForceDim1, int numNucForceDim2);

  void partialCopy( const QMCWalkerData & rhs );

  int whichE;

  Array2D<double> rij;
  Array3D<double> rij_uvec;
  Array2D<double> riA;
  Array3D<double> riA_uvec;

  Array1D< Array2D<double> >   Dc_invA;
  Array1D< Array2D<double> >   Dc_invB;
  Array2D<qmcfloat>            D_xxA;
  Array2D<qmcfloat>            D_xxB;
  Array1D< Array2D<qmcfloat> > D_xA;
  Array1D< Array2D<qmcfloat> > D_xB;

  Array1D<double> DcA, DcB;
  Array1D<double> rDc_xxA, rDc_xxB;
  Array3D<double> rDc_xA,  rDc_xB;

  Array1D<double> Chi_DensityA, Chi_DensityB;
  
  Array2D<double> Uij;

  Array3D<double> Uij_x;

  Array2D<double> Uij_xx;

  Array2D<double> UiA;
  Array3D<double> UiA_x;
  Array2D<double> UiA_xx;

  Array2D<double> UijA;
  Array1D< Array2D<double> > UijA_x1;
  Array1D< Array2D<double> > UijA_x2;
  Array2D<double> UijA_xx;

  QMCDouble       D;
  Array2D<double> D_x;
  double          D_xx;
  
  double          U;
  Array2D<double> U_x;
  double          U_xx;
  
  double localEnergy, kineticEnergy, potentialEnergy;
  double neEnergy, eeEnergy;
  
  QMCDouble psi;
  
  Array2D<double> gradPsiRatio;
  
  Array2D<double> modifiedGradPsiRatio;
  double modificationRatio;

  bool singular;
  
  Array2D<double> nuclearDerivatives;
  
  Array1D<double> chiDensity;

  //correlated sampling energies
  Array1D<double> cs_LocalEnergy;
  //correlated sampling weights
  Array1D<double> cs_Weights;

  /*
    We never need dPsi_dai directly, we only collect
    (1/Psi) * (dPsi_dai). Actually, it's easier
    to calculate the ratio anyway.

    So the data in this array is the derivative of Psi
    with respect to parameter ai, divided by Psi.
  */
  Array1D<double> rp_a;

  /*
    This will be the derivative of the kinetic
    energy with respect to parameter ai.
  */
  Array1D<double> p3_xxa;

  bool isSingular();

  double getModifiedLocalEnergy();
  void zero();
  void writeConfigs(Array2D<double> & Positions, double weight);
  friend ostream& operator<<(ostream & strm, const QMCWalkerData & rhs);
  
  void updateDistances(Array2D<double> & R);

};

#endif

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