QMCPropertyArrays.h

Go to the documentation of this file.

//            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 QMCFWPROPERTIES_H
#define QMCFWPROPERTIES_H

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

#include "QMCProperty.h"
#include "QMCInput.h"
#include "Array1D.h"

using namespace std;


enum labels { FW_TE     = 0,
              FW_KE     = 2,
              FW_KEg    = 4,
              FW_PE     = 6,
              FW_R12    = 8,
              FW_R2     = 10,
              FW_iR     = 12,
              FW_iR12   = 14,
              FW_TE_2   = 1,
              FW_KE_2   = 3,
              FW_KEg_2  = 5,
              FW_PE_2   = 7,
              FW_R12_2  = 9,
              FW_R2_2   = 11,
              FW_iR_2   = 13,
              FW_iR12_2 = 15,
              FW_It     = 16};

static const int NUM_PROPS = FW_It+1;

class QMCPropertyArrays
{
public:

  static int numFutureWalking;

  Array1D< Array1D<QMCProperty> > props;
  Array1D<string> names;

  bool calc_forces;

  Array1D< Array2D<QMCProperty> > nuclearForces;

  int numDerHessSamples;
  Array2D<double> der;

  //for variance minimization, the hessian only needs one additional term
  //for energy minimization, we need several
  bool hessIsSymmetric;
  Array1D< Array2D<double> > hess;

  Array1D< QMCProperty > cs_Energies;

  bool calc_density;
  
  int nBasisFunc;

  Array1D<QMCProperty> chiDensity;
   
  QMCPropertyArrays();
  ~QMCPropertyArrays();
  
  void zeroOut();

  void matchParametersTo( const QMCPropertyArrays &rhs );

  void operator = ( const QMCPropertyArrays &rhs );

  QMCPropertyArrays operator + ( QMCPropertyArrays &rhs );

  void newSample(QMCPropertyArrays* newProperties, double weight, int nwalkers);

  void setCalcForces(bool calcForces, int dim1, int dim2);

  void setCalcDensity(bool calcDensity, int nbasisfunctions);

  void toXML(ostream& strm);

  bool readXML(istream& strm);

  friend ostream& operator <<(ostream& strm, QMCPropertyArrays &rhs);
};

#endif

---