QMCPotential_Energy.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 QMCPotential_Energy_H
#define QMCPotential_Energy_H

#include <iostream>

#include "Array1D.h"
#include "Array2D.h"
#include "QMCInput.h"
#include "QMCHartreeFock.h"
#include "QMCWalkerData.h"
#include "QMCElectronNucleusCusp.h"

using namespace std;


class QMCPotential_Energy
{
public:
  QMCPotential_Energy();


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

  double evaluatePsuedoPotential(Array2D<double> & R, int elec, int nuc);

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

  double getEnergy(int which);

  double getEnergyNE(int which);

  double getEnergyEE(int which);

  void operator=( const QMCPotential_Energy & rhs );
  
 private:
  QMCInput *Input;
  QMCHartreeFock *HartreeFock;
  QMCWalkerData * wd;
  QMCWavefunction * WF;
  QMCMolecule * MOL;

  Array1D<double> Energy_total;
  Array1D<double> Energy_ne;
  Array1D<double> Energy_ee;

  //A bunch of data for ecp evaluation
  Array1D< Array2D< Array1D<double> > > angularGrids;
  Array1D<double> integrand;
  Array2D<qmcfloat> * coeffs;
  Array2D<double> X;
  Array2D<double> D;
  Array2D<double> ciDet;
  Array1D< Array2D<double> >   Dc_inv;
  QMCElectronNucleusCusp ElectronNucleusCuspA;
  QMCElectronNucleusCusp ElectronNucleusCuspB;

  double P_nn;
  double P_en;
  double P_ee;

  void calc_P_nn();
  void calc_P_en(Array2D<double> &R);
  void calc_P_ee(Array2D<double> &R);
};

#endif

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