QMCProperties.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 QMCPROPERTIES_H
#define QMCPROPERTIES_H

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

#ifdef PARALLEL
#include <mpi.h>
#endif

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

using namespace std;

class QMCProperties
{
public:

  QMCProperty energy;
  QMCProperty tr_weight;
  QMCProperty energy2;

  QMCProperty kineticEnergy;

  QMCProperty potentialEnergy;
  
  QMCProperty neEnergy;
  QMCProperty eeEnergy;

  QMCProperty logWeights;

  QMCProperty acceptanceProbability;

  QMCProperty distanceMovedAccepted;

  QMCProperty distanceMovedTrial;

  QMCProperty walkerAge;
  QMCProperty weightChange;
  QMCProperty growthRate;
     
  QMCProperties();
  ~QMCProperties();
  
  void zeroOut();

  void operator = ( const QMCProperties &rhs );

  QMCProperties operator + ( QMCProperties &rhs );

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

  void toXML(ostream& strm);

  bool readXML(istream& strm);

  friend ostream& operator <<(ostream& strm, QMCProperties &rhs);

#ifdef PARALLEL

private:
  static bool mpiTypeCreated;
  
  static void buildMpiType();

  static void buildMpiReduce();

  static void Reduce_Function(QMCProperties *in, QMCProperties *inout, 
                              int *len, MPI_Datatype *dptr);

public:

  static MPI_Datatype MPI_TYPE;

  static MPI_Op MPI_REDUCE;

#endif
};

#endif

---