bounds.h

//
// bounds.h
//
// Copyright (C) 2007 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_bounds_h
#define _chemistry_qc_libint2_bounds_h
 
#include <util/misc/scexception.h>
#include <chemistry/qc/basis/intparams.h>
#include <chemistry/qc/libint2/int2e.h>
 
namespace sc {
 
    class Log2Bounds : virtual public RefCount {
    protected:
        // Set to non-zero to debug this and derived classes
        static const int debugclass_ = 0;
    public:
    typedef signed char int_bound_t;
    enum { int_bound_min = SCHAR_MIN, int_bound_max = SCHAR_MAX };
    Log2Bounds() {}
    virtual ~Log2Bounds() {}
 
    virtual int log2_bound(int sh1, int sh2, int sh3, int sh4) const =0;
    static int_bound_t bound_cast(double);
    };
 
    template <class Int2e>
    class BoundsLibint2 : public Log2Bounds {
    public:
    typedef Log2Bounds::int_bound_t int_bound_t;
 
    BoundsLibint2(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);
    ~BoundsLibint2();
 
    int log2_bound(int sh1, int sh2, int sh3, int sh4) const;
 
    private:
    std::vector<int_bound_t> Q12_;
    std::vector<int_bound_t> Q34_;
    int nsh2_;
    int nsh4_;
    bool equiv_12_34_;
    bool equiv_12_43_;
        bool equiv_1_2_;
        bool equiv_3_4_;
 
    };
 
}
 
#endif // header guard
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: