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# 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: