shellpairs.h
//
// shellpairs.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.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.
//
#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;
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_); }
};
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
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: