r12_amps.h
//
// r12_amps.h
//
// Copyright (C) 2004 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.
//
#ifndef _chemistry_qc_mbptr12_r12amps_h
#define _chemistry_qc_mbptr12_r12amps_h
#ifdef __GNUC__
#pragma interface
#endif
#include <stdexcept>
#include <chemistry/qc/mbptr12/moindexspace.h>
namespace sc {
class R12Amplitudes : public RefCount {
RefSCMatrix T2_aa_, T2_ab_;
RefSCMatrix Rvv_aa_, Rvv_ab_;
RefSCMatrix Roo_aa_, Roo_ab_;
RefSCMatrix Rvo_aa_, Rvo_ab_;
RefSCMatrix Rxo_aa_, Rxo_ab_;
public:
R12Amplitudes(const RefSCMatrix& T2_aa, const RefSCMatrix& T2_ab,
const RefSCMatrix& Rvv_aa, const RefSCMatrix& Rvv_ab,
const RefSCMatrix& Roo_aa, const RefSCMatrix& Roo_ab,
const RefSCMatrix& Rvo_aa, const RefSCMatrix& Rvo_ab,
const RefSCMatrix& Rxo_aa, const RefSCMatrix& Rxo_ab)
{
T2_aa_ = Rvv_aa; T2_ab_ = Rvv_ab;
Rvv_aa_ = Rvv_aa; Rvv_ab_ = Rvv_ab;
Roo_aa_ = Roo_aa; Roo_ab_ = Roo_ab;
Rvo_aa_ = Rvo_aa; Rvo_ab_ = Rvo_ab;
Rxo_aa_ = Rxo_aa; Rxo_ab_ = Rxo_ab;
}
~R12Amplitudes() {};
const RefSCMatrix T2_aa() const;
const RefSCMatrix T2_ab() const;
const RefSCMatrix Rvv_aa() const;
const RefSCMatrix Rvv_ab() const;
const RefSCMatrix Roo_aa() const;
const RefSCMatrix Roo_ab() const;
const RefSCMatrix Rvo_aa() const;
const RefSCMatrix Rvo_ab() const;
const RefSCMatrix Rxo_aa() const;
const RefSCMatrix Rxo_ab() const;
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: