src/lib/chemistry/qc/basis/intparams.h

//
// intparams.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.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_basis_intparams_h
#define _chemistry_qc_basis_intparams_h

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

namespace sc {

  class IntParams : virtual public SavableState {
    public:
      IntParams(unsigned int nparams=0);
      IntParams(StateIn&);
      virtual ~IntParams();
      void save_data_state(StateOut&);

      unsigned int nparams() const;

    protected:
      template <typename T> const T* downcast(const IntParams& p) const {
        try {
          const T& voidref = dynamic_cast<const T&>(p);
          return &voidref;
        }
        catch (std::bad_cast&) { return 0; }
      }

    private:
      unsigned int nparams_;

      friend bool operator==(const IntParams& p1, const IntParams& p2);
      virtual bool equiv(const IntParams& other) const =0;
  };
  inline bool operator==(const IntParams& p1, const IntParams& p2) {
    return p1.equiv(p2);
  }

  class IntParamsVoid : public IntParams {
    public:
      IntParamsVoid();
      IntParamsVoid(StateIn&);
      ~IntParamsVoid();
      void save_data_state(StateOut&);
    private:
      bool equiv(const IntParams& other) const;
  };

  class IntParamsG12 : public IntParams {
    public:
      typedef std::pair<double,double> PrimitiveGeminal;
      typedef std::vector<PrimitiveGeminal> ContractedGeminal;
      static ContractedGeminal zero_exponent_geminal;
      static ContractedGeminal null_geminal;

      IntParamsG12(const ContractedGeminal& bra);
      IntParamsG12(const ContractedGeminal& bra,
                   const ContractedGeminal& ket);
      IntParamsG12(StateIn&);
      ~IntParamsG12();

      void save_data_state(StateOut&);

      const ContractedGeminal& bra() const;
      const ContractedGeminal& ket() const;

      static PrimitiveGeminal product(const PrimitiveGeminal& A,
                                      const PrimitiveGeminal& B);
      static ContractedGeminal product(const ContractedGeminal& A,
                                       const ContractedGeminal& B);

    private:
      bool equiv(const IntParams& other) const;

      static double null_exponent;

      ContractedGeminal bra_;
      ContractedGeminal ket_;
  };

  class IntParamsGenG12 : public IntParams {
    public:
      typedef std::pair<std::pair<double,double>, double> PrimitiveGeminal;
      typedef std::vector<PrimitiveGeminal> ContractedGeminal;
      static ContractedGeminal zero_exponent_geminal;
      static ContractedGeminal null_geminal;

      IntParamsGenG12(const ContractedGeminal& bra);
      IntParamsGenG12(const ContractedGeminal& bra,
                   const ContractedGeminal& ket);
      IntParamsGenG12(StateIn&);
      ~IntParamsGenG12();
      void save_data_state(StateOut&);

      const ContractedGeminal& bra() const;
      const ContractedGeminal& ket() const;

    private:
      bool equiv(const IntParams& other) const;

      static double null_exponent;

      ContractedGeminal bra_;
      ContractedGeminal ket_;
  };


}

#endif

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:

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