MPQC 2.3.1
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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: