hamultipole.h

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#ifndef HAMULTIPOLE_H
#define HAMULTIPOLE_H

#include "halinalg.h"
#include "hastl.h"
#include "halocorb.h"

class HaQCMod;
 

class HaOperT
{
public:
    HaOperT();
        ~HaOperT();

        int FillMat(GauBasisSet* pbset,HaMat_double& t_mat); 

};

class HaOperV
{
public:
        HaOperV();
    ~HaOperV();

        int FillMat(GauBasisSet* pbset,HaMat_double& t_mat);
};


class HaOper1e 
{
public:
        HaOper1e();
        HaOper1e(HaQCMod & qc_mod);

        virtual ~HaOper1e();

        virtual bool Recalc();
        virtual bool FillMat(HaMat_double & fmat, const int ic=1) const; 
        virtual bool FillMatActv(HaMat_double & fmat, const int ic=1) const; 
    virtual bool FillMatActvSM1(HaMat_double & fmat, const int ic=1) const; 
                       // fill fmat with Matrix of operator component on active orbitals
                       // premultiplied by S^-1 of the basis of active orbitals
    virtual bool PreMult_SM1();  // premultiply interaction matricies by S^-1 on both sides
        virtual bool Print_info(ostream & sout,const int level) const; 
        virtual bool SetCurrComp(const int icomp); 
        virtual bool SetFromMat(const HaMat_double & fmat, const int ic);
        virtual bool SetNumComp(const int NumComp);
        virtual operator HaMat_double();    

        virtual void SetDebugLevel(int new_debug_level);

protected:
        HaQCMod* ptr_qc_mod;
        vector<HaMat_double> data; 
        int icomp; 

        int debug_level;
};


class HaOperR : public HaOper1e
{
public:
  
  HaOperR(HaQCMod & qc_mod);
  virtual ~HaOperR(void);

  virtual bool Recalc();

  bool Print_info(ostream & sout,const int level) const; 

  protected:
        
};

class HaOperRDelt : public HaOper1e
{
public:
  
  HaOperRDelt(HaQCMod & qc_mod);
  virtual ~HaOperRDelt(void);

  virtual bool Recalc();
  virtual bool Print_info(ostream & sout,const int level) const;
  
  bool RecalcFromHr(); 
  bool RecalcFromHr2(); 
  bool RecalcLondon(); 
  bool LondonDaltonCalc(); 

 
  void SetLondonAO(){ i_lond=1; }
protected:
  int i_lond;
                 
};


class HaOperGrad : public HaOper1e
{
public:
  HaOperGrad(HaQCMod & qc_mod);
  virtual ~HaOperGrad(void);

  virtual bool Recalc(); 
  virtual bool Print_info(ostream & sout,const int level) const; 

 protected:
                 
};

class HaOperKinEner : public HaOper1e
{
public:
        HaOperKinEner(HaQCMod & qc_mod);
        virtual ~HaOperKinEner();
        
        virtual bool Recalc();
        virtual bool Print_info(ostream & sout,const int level=1) const; 

protected:

};



#endif /* !HAMULTIPOLE_H */

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