sointegral.h
//
// sointegral.h --- definition of the Integral class
//
// Copyright (C) 1998 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// Maintainer: LPS
//
// 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_basis_sointegral_h
#define _chemistry_qc_basis_sointegral_h
#ifdef __GNUC__
#pragma interface
#endif
#include <chemistry/qc/basis/integral.h>
#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/basis/sobasis.h>
namespace sc {
class OneBodySOInt : public RefCount {
protected:
Ref<OneBodyInt> ob_;
Ref<SOBasis> b1_;
Ref<SOBasis> b2_;
double *buffer_;
int only_totally_symmetric_;
public:
OneBodySOInt(const Ref<OneBodyInt> &);
virtual ~OneBodySOInt();
Ref<SOBasis> basis() const;
Ref<SOBasis> basis1() const;
Ref<SOBasis> basis2() const;
const double * buffer() const { return buffer_; }
virtual void compute_shell(int,int);
// an index of -1 for a shell indicates any shell
//virtual int log2_shell_bound(int= -1,int= -1) = 0;
virtual void reinitialize();
int only_totally_symmetric() const { return only_totally_symmetric_; }
void set_only_totally_symmetric(int i) { only_totally_symmetric_ = i; }
};
class TwoBodySOInt : public RefCount {
protected:
Ref<TwoBodyInt> tb_;
Ref<SOBasis> b1_;
Ref<SOBasis> b2_;
Ref<SOBasis> b3_;
Ref<SOBasis> b4_;
double *buffer_;
int redundant_;
int only_totally_symmetric_;
public:
TwoBodySOInt(const Ref<TwoBodyInt> &);
virtual ~TwoBodySOInt();
Ref<SOBasis> basis() const;
Ref<SOBasis> basis1() const;
Ref<SOBasis> basis2() const;
Ref<SOBasis> basis3() const;
Ref<SOBasis> basis4() const;
const double * buffer() const { return buffer_; }
virtual void compute_shell(int,int,int,int);
// an index of -1 for a shell indicates any shell
//virtual int log2_shell_bound(int= -1,int= -1,int= -1,int= -1) = 0;
// if redundant is true, then keep redundant integrals in buffer_. The
// default is true.
int redundant() const { return redundant_; }
// cannot do nonredundant at the moment
//void set_redundant(int i) { redundant_ = i; }
int only_totally_symmetric() const { return only_totally_symmetric_; }
void set_only_totally_symmetric(int i) { only_totally_symmetric_ = i; }
};
}
#endif
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