haintengine.h

//  haintengine.h
//
//  Classes to calculate elemenatal integrals on basis function in HARLEM
//  and make summations over densities 
//
//
//  Igor Kurnikov , University of Pittsburgh 
//
//  Revisions: April 15 1998
//

#ifndef HAINTENGINE_H
#define HAINTENGINE_H

#include "halinalg.h"

class HaQCMod;


enum TwoElComb{REG=0,RAFF1=11,RAFF2=12,RAFF3=13}; 
// type of 2-e combinations 
// REG - regular 2-e integrals (ia|jb) in MO or (ks|lt) AO notation
// RAFF1 - Raffenetti 1 combination: 
//      in MO notation: (A(1)-B)_ia,jb  4(ia|jb) - [(ij|ab) + (ib|ja)]     
//      in AO notation: (A(1)-B)'_ks,lt  4(ks|lt) - [(kl|st) + (kt|sl)]
//
//
// 

class HaIntEngine
//
// Class to generate 12 and 2-e integrals on basis functions
//
{
public:

        HaIntEngine();
        HaIntEngine(const HaQCMod & host);
        virtual ~HaIntEngine();
        

        int Gen2eInt(HaMat_double & R1, HaMat_double & R2, HaMat_double & R3,
                const TwoElComb &Type2e) const; // load 2e integrals

        static int IntCanonToSq(double *pcan, HaMat_double & SqInt, int N);
        // convert 2e integral from canonic linear form to square (ij|kl) form

protected:
        int LoadGauCom() const;
        const HaQCMod* ptr_qc_mod;


};






#endif /* !HAINTENGINE_H */

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