src/lib/chemistry/qc/mbptr12/twoparticlecontraction.h

//
// twoparticlecontraction.h
//
// Copyright (C) 2005 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#include <util/state/state.h>
#include <util/state/statein.h>
#include <util/state/stateout.h>

#ifndef _chemistry_qc_mbptr12_twoparticlecontraction_h
#define _chemistry_qc_mbptr12_twoparticlecontraction_h

namespace sc {
  
  namespace mbptr12 {
    
    class TwoParticleContraction : virtual public SavableState {
      public:
      TwoParticleContraction(unsigned int nrow, unsigned int ncol);
      TwoParticleContraction(StateIn& si);
      virtual ~TwoParticleContraction() {}
      
      void save_data_state(StateOut& so);
      
      unsigned int nrow() const;
      unsigned int ncol() const;
      
      virtual double contract(const double* A, const double* B) const =0;
      
      protected:
      double dot_prod(const double* A, const double* B) const;
      
      private:
      unsigned int nrow_;
      unsigned int ncol_;
    };
    
    class Direct_Contraction : public TwoParticleContraction {
      public:
      Direct_Contraction(unsigned int nrow, unsigned int ncol, double scale);
      Direct_Contraction(StateIn& si);
      ~Direct_Contraction() {}
      void save_data_state(StateOut& so);
      
      double contract(const double* A, const double* B) const;
      
      private:
      double scale_;
    };
    
    class ABS_OBS_Contraction : public TwoParticleContraction {
      public:
      ABS_OBS_Contraction(unsigned int nobs, unsigned int nocc1, unsigned int nocc2);
      ABS_OBS_Contraction(StateIn&);
      ~ABS_OBS_Contraction() {}
      void save_data_state(StateOut&);
      double contract(const double* A, const double* B) const;
      
      private:
      unsigned int nocc1_;
      unsigned int nocc2_;
    };
    
    class CABS_OBS_Contraction : public TwoParticleContraction {
      public:
      CABS_OBS_Contraction(unsigned int nobs);
      CABS_OBS_Contraction(StateIn&);
      ~CABS_OBS_Contraction() {}
      void save_data_state(StateOut&);
      double contract(const double* A, const double* B) const;
    };
  }
}

#endif