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vxb_eval_sbs_a.h

00001 //
00002 // vxb_eval_sbs_a.h
00003 //
00004 // Copyright (C) 2003 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 #ifdef __GNUG__
00029 #pragma interface
00030 #endif
00031 
00032 #ifndef _chemistry_qc_mbptr12_vxbevalsbsa_h
00033 #define _chemistry_qc_mbptr12_vxbevalsbsa_h
00034 
00035 #include <util/ref/ref.h>
00036 #include <chemistry/qc/mbptr12/vxb_eval_info.h>
00037 
00038 namespace sc {
00039 
00040 class R12IntEvalInfo;
00041 
00045 class R12IntEval_sbs_A : virtual public SavableState {
00046 
00047   Ref<R12IntEvalInfo> r12info_;
00048 
00049   bool evaluated_;
00050   int current_orbital_;
00051   int restart_orbital_;
00052 
00053   /* utility functions */
00054   int compute_transform_batchsize_(size_t mem_alloc, size_t mem_static, int nocc_act, const int num_te_types);
00055   distsize_t compute_transform_dynamic_memory_(int ni, int nocc_act, const int num_te_types);
00056 
00057 public:
00058   R12IntEval_sbs_A(StateIn&);
00059   R12IntEval_sbs_A(Ref<R12IntEvalInfo>&);
00060   ~R12IntEval_sbs_A();
00061 
00062   void save_data_state(StateOut&);
00063   void obsolete();
00064 
00065   void compute(RefSCMatrix& Vaa,
00066                RefSCMatrix& Xaa,
00067                RefSCMatrix& Baa,
00068                RefSCMatrix& Vab,
00069                RefSCMatrix& Xab,
00070                RefSCMatrix& Bab,
00071                RefSCVector& emp2_aa,
00072                RefSCVector& emp2_ab);
00073 
00074   Ref<R12IntEvalInfo> r12info() const;
00075 };
00076 
00077 }
00078 
00079 #endif
00080 
00081 // Local Variables:
00082 // mode: c++
00083 // c-file-style: "CLJ"
00084 // End:
00085 
00086 

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