QMCManager.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 QMCManager_H
#define QMCManager_H

//The old macros conflicted with some Windows macros
#define QMC_WORK_STEP   0
#define QMC_REDUCE      1
#define QMC_TERMINATE   2
#define QMC_SYNCHRONIZE 3
#define QMC_REDUCE_ALL  4

//These are all the signals that QMCManager has been programmed
//to handle.
enum signalType {SIG_REDUCE, SIG_INCREASE, SIG_QUIT, SIG_NOTHING};

#include <iostream>
#include <fstream>
#include <string>
#include <iomanip>
#include <signal.h>

#include "QMCRun.h"
#include "QMCDerivativeProperties.h"
#include "QMCCorrelatedSamplingVMCOptimization.h"
#include "QMCCopyright.h"
#include "QMCProperties.h"
#include "QMCProperty.h"
#include "QMCPropertyArrays.h"
#include "QMCNuclearForces.h"

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

using namespace std;

class QMCManager
{
 public:
  QMCManager();

  ~QMCManager();

  void initialize(int argc, char **argv);

  void finalize();

  bool run(bool equilibrate);

  void optimize();

  void zeroOut();

  void resetTimers()
    {
      localTimers.reset();
    }

  void writeRestart(string filename);

  void writeRestart();

  void writeBFDensity();

  void writeForces();

  void writeTimingData(ostream & strm);

  QMCInput * getInputData();

  ostream * getResultsOutputStream();

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

  static void receiveSignal(signalType signal);

 private:
 
  static bool SIGNAL_SAYS_QUIT;
  static bool REDUCE_ALL_NOW;
  static bool INCREASE_TIME;
  static bool PRINT_SIG_INFO;

  QMCRun QMCnode;

  QMCStopwatches localTimers;  

  QMCStopwatches globalTimers;

  bool equilibrating;

  bool done;

  unsigned long iteration;

  QMCProperties Properties_total;
  
  QMCPropertyArrays fwProperties_total;

  QMCProperties equilibrationProperties;

  ofstream *qmcRslts;

  ofstream *qmcOut;

  Array1D<double> pllSpinHistogram_total;

  Array1D<double> oppSpinHistogram_total;

  Array1D< Array1D<double> > alphaHistograms_total;

  Array1D< Array1D<double> > betaHistograms_total;

  Array1D< Array1D<double> > pllxCorrelationDiagram_total;

  Array1D< Array1D<double> > pllyCorrelationDiagram_total;

  Array1D< Array1D<double> > pllzCorrelationDiagram_total;

  Array1D< Array1D<double> > oppxCorrelationDiagram_total;

  Array1D< Array1D<double> > oppyCorrelationDiagram_total;

  Array1D< Array1D<double> > oppzCorrelationDiagram_total;

  void initializeMPI();

  void initializeOutputs();

  void finalizeOutputs();

  void writeCheckpoint();

  void writeTransientProperties(int label);

  void initializeCalculationState(long int iseed);

  string sendAllProcessorsInputFileName(char **argv);

  void sendAllProcessorsACommand(int command);

  void gatherProperties();

  void gatherExtraProperties();

  void gatherDensities();

  void gatherForces();

  void gatherHistograms();

  void writeElectronDensityHistograms();

  void synchronizeDMCEnsemble();

  int pollForACommand();

  void writeEnergyResultsSummary(ostream & strm);
  void writeEnergyResultsHeader(ostream & strm);

  void checkTerminationCriteria();

  void checkMaxStepsTerminationCriteria();

  void checkMaxTimeTerminationCriteria();

  void checkConvergenceBasedTerminationCriteria();

  void equilibration_step();

  void updateEstimatedEnergy(QMCProperties * Properties);

  void updateTrialEnergy(double totalWeight, int nwalkers_original);

  void updateEffectiveTimeStep(QMCProperties * Properties);

  void synchronizationBarrier();

  void writeXML(ostream & strm);

  bool readXML(istream & strm);
};

#endif

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