haatomorbdb.h

// HARLEM
// Igor Kurnikov
// University of Pittsburgh
//
// haatomorbdb.h: interface for the HaAtomOrbDB class.
// 
// Class to store standard Atomic Orbitals
// Revisions: January 1998

#if !defined(HAATOMORBDB_H)
#define HAATOMORBDB_H

#include "haatomorb.h"

class HaAtomOrbRef
// Class to define Atom Orbital Reference to extract Atomic Orbital 
// from the database:
{
public:
        HaAtomOrbRef();
    HaAtomOrbRef(const HaString & sid, const HaString & bsid, const HaString & asmb);
        virtual ~HaAtomOrbRef();

friend class HaAtomOrbDB;
 
bool operator == (const HaAtomOrbRef & rhs) const;
bool operator <  (const HaAtomOrbRef & rhs) const;
 
protected:
        HaString setid;      // Identification string of the set
        HaString BasName;    // Name of the basis set
        HaString AtomSymbol; // Atom symbol
};


class HaAtomOrbDB  
{
public:
        HaAtomOrbDB();
        virtual ~HaAtomOrbDB();

        bool Init();
// Database function Extract and Store:

        list<HaAtomOrb> Extract(const HaString & setid, 
                 const HaString & AtBas, const HaString & AtomSymbol) const;
        bool Store(const HaString setid, const HaString AtBas, const HaString AtomSymbol,
                HaAtomOrb & ao);
        bool Store(const HaAtomOrbRef & ref, const HaAtomOrb & ao);


protected:
        multimap<HaAtomOrbRef,HaAtomOrb, less<HaAtomOrbRef> > dat; // Atomic Orbital symbol

        bool Init321G_HFAO();
        bool Init321PPG_HFAO();
        bool Init321G_M1_HFAO();
        bool InitHay1_DZ_HFAO();
        bool InitHay1_DZPP_HFAO();
};

#endif // !defined(HAATOMORBDB)

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