QMCInput.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 QMCInput_H
#define QMCInput_H

#include <string>
#include <fstream>

#include "QMCFlags.h"
#include "QMCMolecule.h"
#include "QMCBasisFunction.h"
#include "QMCWavefunction.h"
#include "QMCConfigIO.h"
#include "QMCJastrowParameters.h"

using namespace std;

class QMCInput
{
public:
  QMCInput();

  QMCFlags flags;

  QMCMolecule Molecule;

  QMCBasisFunction BF;

  QMCWavefunction WF;

  QMCJastrowParameters JP;
  
  QMCConfigIO outputer;

  Array1D< Array1D<double> > cs_Parameters;

 void setMPIParameters(int my_rank, int nprocs);

 void read(string inputfile);

 void openConfigFile();

 int getNumberAIParameters();

  Array1D<double> getAIParameters();

  void setAIParameters(Array1D<double> & params);

  void printAIParameters(ostream & strm,
                         string name,
                         int margin,
                         Array1D<double> & array,
                         bool forcePrintOrbitals);

  void printArray(ostream & strm, string name, int num, 
                  Array1D<double> & array, int & start, 
                  int margin, int width, int prec, int numPerRow);

  void printAISummary();

  friend ostream& operator<<(ostream & strm, QMCInput & Input);
};

extern QMCInput globalInput;

#endif
 

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