r12_amps.h

00001 //
00002 // r12_amps.h
00003 //
00004 // Copyright (C) 2004 Edward Valeev
00005 //
00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
00007 // Maintainer: EV
00008 //
00009 // This file is part of the SC Toolkit.
00010 //
00011 // The SC Toolkit is free software; you can redistribute it and/or modify
00012 // it under the terms of the GNU Library General Public License as published by
00013 // the Free Software Foundation; either version 2, or (at your option)
00014 // any later version.
00015 //
00016 // The SC Toolkit is distributed in the hope that it will be useful,
00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019 // GNU Library General Public License for more details.
00020 //
00021 // You should have received a copy of the GNU Library General Public License
00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00024 //
00025 // The U.S. Government is granted a limited license as per AL 91-7.
00026 //
00027 
00028 #ifndef _chemistry_qc_mbptr12_r12amps_h
00029 #define _chemistry_qc_mbptr12_r12amps_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <stdexcept>
00036 #include <chemistry/qc/mbptr12/moindexspace.h>
00037 
00038 namespace sc {
00039 
00046 class R12Amplitudes : public RefCount {
00047 
00048   RefSCMatrix T2_aa_, T2_ab_;
00049   RefSCMatrix Rvv_aa_, Rvv_ab_;
00050   RefSCMatrix Roo_aa_, Roo_ab_;
00051   RefSCMatrix Rvo_aa_, Rvo_ab_;
00052   RefSCMatrix Rxo_aa_, Rxo_ab_;
00053 
00054   public:
00055     R12Amplitudes(const RefSCMatrix& T2_aa, const RefSCMatrix& T2_ab,
00056                   const RefSCMatrix& Rvv_aa, const RefSCMatrix& Rvv_ab,
00057                   const RefSCMatrix& Roo_aa, const RefSCMatrix& Roo_ab,
00058                   const RefSCMatrix& Rvo_aa, const RefSCMatrix& Rvo_ab,
00059                   const RefSCMatrix& Rxo_aa, const RefSCMatrix& Rxo_ab)
00060   {
00061     T2_aa_ = Rvv_aa;    T2_ab_ = Rvv_ab;
00062     Rvv_aa_ = Rvv_aa;   Rvv_ab_ = Rvv_ab;
00063     Roo_aa_ = Roo_aa;   Roo_ab_ = Roo_ab;
00064     Rvo_aa_ = Rvo_aa;   Rvo_ab_ = Rvo_ab;
00065     Rxo_aa_ = Rxo_aa;   Rxo_ab_ = Rxo_ab;
00066   }
00067     ~R12Amplitudes() {};
00068 
00069     const RefSCMatrix T2_aa() const;
00070     const RefSCMatrix T2_ab() const;
00071     const RefSCMatrix Rvv_aa() const;
00072     const RefSCMatrix Rvv_ab() const;
00073     const RefSCMatrix Roo_aa() const;
00074     const RefSCMatrix Roo_ab() const;
00075     const RefSCMatrix Rvo_aa() const;
00076     const RefSCMatrix Rvo_ab() const;
00077     const RefSCMatrix Rxo_aa() const;
00078     const RefSCMatrix Rxo_ab() const;
00079 
00080 };
00081 
00082 }
00083   
00084 #endif
00085 
00086 // Local Variables:
00087 // mode: c++
00088 // c-file-style: "ETS"
00089 // End:

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