QMCMolecule.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 QMCMolecule_H
#define QMCMolecule_H

#include <string>
#include <fstream>
#include <iostream>
#include <list>

#include "Array1D.h"
#include "Array2D.h"
#include "StringManipulation.h"

using namespace std;


class QMCMolecule
{
 public:
  QMCMolecule();

  void initialize(int nAtoms, int GridLevel);

  int getNumberAtoms();

  int getNuclearCharge();

  Array1D <string> Atom_Labels;

  Array2D <double> Atom_Positions;

  Array1D <int>  Z;

  Array1D <int>  Zeff;

  Array1D<bool> usesPsuedo;

  Array2D< string > psuedoTitle;

  Array1D< Array2D<double> > Vlocal;

  Array1D< Array1D< Array2D<double> > > Vnonlocal;

  double evaluatePotential(Array2D<double> & V, double r);

  Array1D< Array1D<double> > gridWeights;

  Array1D< Array2D<double> > gridLegendre;

  Array2D<double> getGrid(int nuc, double R, bool translate);

  Array1D <string> NucleiTypes;

  QMCMolecule operator=( const QMCMolecule & rhs );

  int findClosestNucleusIndex(Array2D<double> & x, int index);

  friend istream& operator >>(istream& strm, QMCMolecule &rhs);


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

  void readGeometry(string runfile);

  int readPsuedoPotential(string runfile);

 private:
  int Natoms;

  int gridLevel;

  Array1D< Array2D<double> > grid;

};

#endif

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