haatomorb.h

//  haatomorb.h
//
//  Classes 
//  to define Atomic Orbital object in HARLEM.
//
//
//  Igor Kurnikov , University of Pittsburgh 
//
//  Revisions: November 17 1997
//
#ifndef HAATOMORB_H
#define HAATOMORB_H

#include "hastl.h"

#include "haatom.h"
#include "haatombasis.h"
#include "halinalg.h"


class HaAtomOrb 
// class to define Atomic orbital or suborbital 
// in a given Atomic Basis 
{
public:
  HaAtomOrb();
  HaAtomOrb(const HaAtomOrb & ref);
  virtual ~HaAtomOrb();

  bool operator == (const HaAtomOrb &  rhs) const;
  bool operator <  (const HaAtomOrb &  rhs) const;
  
  double & operator [](int index); // get an expansion coefficient by the index value  

  HaAtom*  GetAtHost();             // Get Pointer to the atom, orbital resides on
  const HaAtom*  GetAtHost() const; 
  const HaString& GetLbl() const { return id; }
 
  bool FillRef(char* buf) const;

  bool Print_info(ostream& sout, const int level) const;
  bool SetAtBasis(HaAtomBasis* new_pbas) { pBas= new_pbas; return true; }

  HaString id;
  HaAtomBasis* pBas;
  HaVec_double coef;

protected:

};

#endif /* !HAATOMORB_H */

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