shellpairs.h

//
// shellpairs.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_shellpairs_h
#define _chemistry_qc_libint2_shellpairs_h
 
#include <util/ref/ref.h>
#include <chemistry/qc/basis/basis.h>
#include <chemistry/qc/libint2/primpairs.h>
 
namespace sc {
 
class ShellPairsLibint2;
 
class ShellPairLibint2 {
  const PrimPairsLibint2& prim_pairs_;
  unsigned int prim1_offset_;
  unsigned int prim2_offset_;
 
  public:
  ShellPairLibint2(const PrimPairsLibint2& pp) : prim_pairs_(pp) {}
  ~ShellPairLibint2() {}
 
  void init(const unsigned int s1,
            const unsigned int s2) {
    prim1_offset_ = prim_pairs_.shell_to_prim1_[s1];
    prim2_offset_ = prim_pairs_.shell_to_prim2_[s2];
  }
 
  prim_pair_t* prim_pair(unsigned int p1, unsigned int p2) const { return prim_pairs_.prim_pair(p1+prim1_offset_,p2+prim2_offset_); };
  double prim_pair_P(unsigned int p1, unsigned int p2, unsigned int xyz) const { return prim_pairs_.P(p1+prim1_offset_,p2+prim2_offset_,xyz); };
  double prim_pair_gamma(unsigned int p1, unsigned int p2) const { return prim_pairs_.gamma(p1+prim1_offset_,p2+prim2_offset_); };
  double prim_pair_ovlp(unsigned int p1, unsigned int p2) const { return prim_pairs_.ovlp(p1+prim1_offset_,p2+prim2_offset_); }
};
 
 
class ShellPairsLibint2: virtual public SavableState {
  Ref<GaussianBasisSet> bs1_;
  Ref<GaussianBasisSet> bs2_;
  Ref<PrimPairsLibint2> prim_pairs_;
  ShellPairLibint2* shell_pair_;
  
  public:
  ShellPairsLibint2(const Ref<GaussianBasisSet>& bs1,
                    const Ref<GaussianBasisSet>& bs2);
  ShellPairsLibint2(const ShellPairsLibint2& other);
  ShellPairsLibint2(const Ref<KeyVal>&);
  ShellPairsLibint2(StateIn&);
 
  ~ShellPairsLibint2();
 
  void save_data_state(StateOut&);
 
  ShellPairLibint2* shell_pair(unsigned int si, unsigned int sj) const {
    shell_pair_->init(si, sj);
    return shell_pair_;
  }
};
 
}
 
#endif
 
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