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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