src/lib/chemistry/qc/libint2/tbintlibint2.h

//
// tbintlibint2.h
//
// Copyright (C) 2001 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.
//

#ifndef _chemistry_qc_libint2_tbint_h
#define _chemistry_qc_libint2_tbint_h

#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/libint2/int2e.h>

namespace sc {

// Types of available 2-electron integral evaluators
    typedef enum {erieval, grteval, g12eval, g12nceval, g12dkheval, geng12eval} tbinteval;

class TwoBodyIntLibint2 : public TwoBodyInt {

    unsigned int num_tbint_types_;
    tbinteval int2etype_;

  protected:
    Ref<Int2eLibint2> int2elibint2_;
  
  public:
    typedef IntParamsG12::ContractedGeminal ContractedGeminal;
    TwoBodyIntLibint2(Integral*integral,
                 const Ref<GaussianBasisSet>&b1,
                 const Ref<GaussianBasisSet>&b2,
                 const Ref<GaussianBasisSet>&b3,
                 const Ref<GaussianBasisSet>&b4,
                 size_t storage, tbinteval int2etype,
                 const Ref<IntParams>& params);
    ~TwoBodyIntLibint2();

    unsigned int num_tbint_types() const {
      return num_tbint_types_;
    }
    unsigned int inttype(tbint_type t) const;
    TwoBodyInt::tbint_type inttype(unsigned int t) const;

    int log2_shell_bound(int,int,int,int);
    void compute_shell(int,int,int,int);

    size_t used_storage() const { return int2elibint2_->storage_used(); }
    void set_integral_storage(size_t storage);

    const double *buffer(tbint_type te_type) const {
        return int2elibint2_->buffer( inttype(te_type) );
    }
};

class TwoBodyDerivIntLibint2 : public TwoBodyDerivInt {
  protected:
    Ref<Int2eLibint2> int2elibint2_;

  public:
    TwoBodyDerivIntLibint2(Integral*integral,
                      const Ref<GaussianBasisSet>&b1,
                      const Ref<GaussianBasisSet>&b2,
                      const Ref<GaussianBasisSet>&b3,
                      const Ref<GaussianBasisSet>&b4,
                      size_t storage, tbinteval int2etype);
    ~TwoBodyDerivIntLibint2();

    int log2_shell_bound(int,int,int,int);
    void compute_shell(int,int,int,int,DerivCenters&);

    size_t used_storage() const { return int2elibint2_->storage_used(); }
};

    namespace libint2 {
        template <class Int2e>
        Ref<Int2e>
        create_int2e(Integral*integral,
                     const Ref<GaussianBasisSet>& b1,
                     const Ref<GaussianBasisSet>& b2,
                     const Ref<GaussianBasisSet>& b3,
                     const Ref<GaussianBasisSet>& b4,
                     size_t storage,
                     const Ref<IntParams>& params);
    }

}

#endif

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// mode: c++
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// End:

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