shellpairs.h

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

//
// shellpairs.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <[e-mail]>
// 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_cints_shellpairs_h
#define _chemistry_qc_cints_shellpairs_h

#include <util/ref/ref.h>
#include <chemistry/qc/basis/basis.h>
#include <chemistry/qc/cints/primpairs.h>

namespace sc {

class ShellPairsCints;

/** ShellPairCints provides all primitive pair data for a given shell pair */
class ShellPairCints : virtual public SavableState {
  int prim1_offset_;
  int prim2_offset_;
  Ref<PrimPairsCints> prim_pairs_;

  friend void init_shell_pair(ShellPairsCints&);
  
  public:
  ShellPairCints(Ref<PrimPairsCints>&);
  ShellPairCints(StateIn&);
  ~ShellPairCints();

  void save_data_state(StateOut&);

  void init(const int,
	    const int);

  prim_pair_t* prim_pair(int p1, int p2) const { return prim_pairs_->prim_pair(p1+prim1_offset_,p2+prim2_offset_); };
  double prim_pair_P(int p1, int p2, int xyz) const { return prim_pairs_->P(p1+prim1_offset_,p2+prim2_offset_,xyz); };
  double prim_pair_gamma(int p1, int p2) const { return prim_pairs_->gamma(p1+prim1_offset_,p2+prim2_offset_); };
  double prim_pair_ovlp(int p1, int p2) const { return prim_pairs_->ovlp(p1+prim1_offset_,p2+prim2_offset_); }
};


/** ShellPairsCints contains primitive pair data for all shell pairs */
class ShellPairsCints: virtual public SavableState {
  Ref<GaussianBasisSet> bs1_;
  Ref<GaussianBasisSet> bs2_;
  Ref<PrimPairsCints> prim_pairs_;
  Ref<ShellPairCints> shell_pair_;
  
  public:
  ShellPairsCints(const Ref<GaussianBasisSet>&,
		  const Ref<GaussianBasisSet>&);
  ShellPairsCints(const Ref<ShellPairsCints>&);
  ShellPairsCints(const Ref<KeyVal>&);
  ShellPairsCints(StateIn&);

  ~ShellPairsCints();

  void save_data_state(StateOut&);

  friend void init_shell_pair(ShellPairsCints&);
  ShellPairCints* shell_pair(int si, int sj) const {
    shell_pair_->init(bs1_->shell_to_primitive(si), bs2_->shell_to_primitive(sj));
    return shell_pair_.pointer();
  }
};

}

#endif

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