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>
#include <chemistry/qc/libint2/tbosar.h>
 
namespace sc {
 
class TwoBodyIntLibint2 : public TwoBodyInt {
 
    TwoBodyOperSet::type int2etype_;
    Ref<TwoBodyOperSetDescr> descr_;
    Ref<IntParams> params_;
 
  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, TwoBodyOperSet::type int2etype,
                 const Ref<IntParams>& params);
    virtual ~TwoBodyIntLibint2();
 
    TwoBodyOperSet::type type() const { return int2etype_; }
    const Ref<TwoBodyOperSetDescr>& descr() const { return descr_; }
 
    int log2_shell_bound(int,int,int,int);
    void compute_shell(int,int,int,int);
 
    size_t used_storage() const { return int2elibint2_->storage_used(); }
 
    const double *buffer(TwoBodyOper::type te_type) const {
      return int2elibint2_->buffer( descr_->opertype(te_type) );
    }
 
    bool cloneable() const;
    Ref<TwoBodyInt> clone();
 
  private:
 
    TwoBodyIntLibint2(const TwoBodyIntLibint2& other);
};
 
class TwoBodyThreeCenterIntLibint2 : public TwoBodyThreeCenterInt {
 
  TwoBodyOperSet::type int2etype_;
  Ref<TwoBodyOperSetDescr> descr_;
  Ref<IntParams> params_;
 
  protected:
    Ref<Int2eLibint2> int2elibint2_;
 
  public:
    typedef IntParamsG12::ContractedGeminal ContractedGeminal;
    TwoBodyThreeCenterIntLibint2(Integral*integral,
                 const Ref<GaussianBasisSet>&b1,
                 const Ref<GaussianBasisSet>&b2,
                 const Ref<GaussianBasisSet>&b3,
                 size_t storage, TwoBodyOperSet::type int2etype,
                 const Ref<IntParams>& params);
    virtual ~TwoBodyThreeCenterIntLibint2();
 
    TwoBodyOperSet::type type() const { return int2etype_; }
    const Ref<TwoBodyOperSetDescr>& descr() const { return descr_; }
 
    int log2_shell_bound(int,int,int);
    void compute_shell(int,int,int);
 
    size_t used_storage() const { return int2elibint2_->storage_used(); }
 
    const double *buffer(TwoBodyOper::type te_type) const {
      return int2elibint2_->buffer( descr_->opertype(te_type) );
    }
 
    bool cloneable() const;
    Ref<TwoBodyThreeCenterInt> clone();
 
  private:
 
    TwoBodyThreeCenterIntLibint2(const TwoBodyThreeCenterIntLibint2& other);
};
 
class TwoBodyTwoCenterIntLibint2 : public TwoBodyTwoCenterInt {
 
  TwoBodyOperSet::type int2etype_;
  Ref<TwoBodyOperSetDescr> descr_;
  Ref<IntParams> params_;
 
  protected:
    Ref<Int2eLibint2> int2elibint2_;
 
  public:
    typedef IntParamsG12::ContractedGeminal ContractedGeminal;
    TwoBodyTwoCenterIntLibint2(Integral*integral,
                 const Ref<GaussianBasisSet>&b1,
                 const Ref<GaussianBasisSet>&b2,
                 size_t storage, TwoBodyOperSet::type int2etype,
                 const Ref<IntParams>& params);
    virtual ~TwoBodyTwoCenterIntLibint2();
 
    TwoBodyOperSet::type type() const { return int2etype_; }
    const Ref<TwoBodyOperSetDescr>& descr() const { return descr_; }
 
    bool cloneable() const;
    Ref<TwoBodyTwoCenterInt> clone();
 
    int log2_shell_bound(int,int);
    void compute_shell(int,int);
 
    size_t used_storage() const { return int2elibint2_->storage_used(); }
 
    const double *buffer(TwoBodyOper::type te_type) const {
      return int2elibint2_->buffer( descr_->opertype(te_type) );
    }
 
  private:
 
    TwoBodyTwoCenterIntLibint2(const TwoBodyTwoCenterIntLibint2& other);
};
 
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, TwoBodyOperSet::type int2etype);
    virtual ~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>
      struct Int2eCreator {
          Ref<Int2e> operator()(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) {
            return new Int2e(integral,b1,b2,b3,b4,storage,params);
          }
      };
 
    }
 
}
 
#endif
 
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