QMCRun.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 QMCRUN_H
#define QMCRUN_H

#include <fstream>
#include <list>
#include <queue>

#include "QMCWalker.h"
#include "QMCEquilibrationArray.h"
#include "QMCProperties.h"
#include "QMCStopwatches.h"
#include "QMCHartreeFock.h"
#include "QMCInitializeWalkerFactory.h"
#include "QMCFunctionsFactory.h"

using namespace std;

class QMCRun
{
 public:

  ~QMCRun();

  QMCRun();

  void initialize(QMCInput *input);  

  void initializeFunction();

  void zeroOut();

  bool step(bool writeConfigs, int iteration);

  QMCProperties * getProperties();

  QMCProperties * getTimeStepProperties();

  QMCPropertyArrays * getFWProperties();
  
  QMCPropertyArrays * getFWTimeStepProperties();

  void startTimers();

  void stopTimers();

  Stopwatch * getPropagationStopwatch();

  Stopwatch * getEquilibrationStopwatch();

  double getWeights();

  double getPopulationSizeBiasCorrectionFactor();

  int getNumberOfWalkers();

  void randomlyInitializeWalkers();

  void writeEnergies(ostream& strm);

  void calculateElectronDensities();

  Array1D<double>* getPllSpinHistogram();

  Array1D<double>* getOppSpinHistogram();

  Array1D< Array1D<double> >* getAlphaHistograms();

  Array1D< Array1D<double> >* getBetaHistograms();

  Array1D< Array1D<double> >* getPllxCorrelationDiagram();

  Array1D< Array1D<double> >* getPllyCorrelationDiagram();

  Array1D< Array1D<double> >* getPllzCorrelationDiagram();

  Array1D< Array1D<double> >* getOppxCorrelationDiagram();

  Array1D< Array1D<double> >* getOppyCorrelationDiagram();

  Array1D< Array1D<double> >* getOppzCorrelationDiagram();

  double getdr();

  void toXML(ostream& strm);  

  bool readXML(istream& strm);

  void updateHFPotential();

private:

  list<QMCWalker> wlist;

  QMCFunctions * QMF;

  QMCEquilibrationArray EquilibrationArray;

  QMCProperties Properties;
  
  QMCPropertyArrays fwProperties;

  QMCProperties timeStepProperties;
  
  QMCPropertyArrays fwTimeStepProperties;

  QMCInput *Input;

  double populationSizeBiasCorrectionFactor;

  queue<double> correctionDivisor;

  void unitWeightBranching();

  void nonunitWeightBranching();

  void ack_reconfiguration();

  void propagateWalkers(bool writeConfigs, int iteration);

  void branchWalkers();

  void calculateObservables();

  void calculatePopulationSizeBiasCorrectionFactor();

  int growthRate;

  double max_pair_distance;

  double dr;

  Array1D<double> pllSpinHistogram;

  Array1D<double> oppSpinHistogram;

  Array1D< Array1D<double> > alphaHistograms;

  Array1D< Array1D<double> > betaHistograms;

  Array1D< Array1D<double> > pllxCorrelationDiagram;

  Array1D< Array1D<double> > pllyCorrelationDiagram;

  Array1D< Array1D<double> > pllzCorrelationDiagram;

  Array1D< Array1D<double> > oppxCorrelationDiagram;

  Array1D< Array1D<double> > oppyCorrelationDiagram;

  Array1D< Array1D<double> > oppzCorrelationDiagram;

  QMCHartreeFock HartreeFock;
};

#endif

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