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vxb_eval.h

00001 //
00002 // vxb_eval.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_vxbeval_h
00033 #define _chemistry_qc_mbptr12_vxbeval_h
00034 
00035 #include <util/ref/ref.h>
00036 #include <chemistry/qc/mbptr12/mbptr12.h>
00037 #include <chemistry/qc/mbptr12/linearr12.h>
00038 #include <chemistry/qc/mbptr12/vxb_eval_info.h>
00039 #include <chemistry/qc/mbptr12/vxb_eval_sbs_a.h>
00040 #include <chemistry/qc/mbptr12/vxb_eval_abs_a.h>
00041 
00042 namespace sc {
00043 
00044 class MBPT2_R12;
00045 class R12IntEvalInfo;
00046 class R12IntEval_sbs_A;
00047 class R12IntEval_abs_A;
00048 
00051 class R12IntEval : virtual public SavableState {
00052 
00054   bool evaluated_;
00055   
00056   Ref<R12IntEvalInfo> r12info_;
00057 
00058   Ref<R12IntEval_sbs_A> eval_sbs_a_;
00059   Ref<R12IntEval_abs_A> eval_abs_a_;
00060 
00061   RefSCMatrix Vaa_, Vab_, Xaa_, Xab_, Baa_, Bab_;
00062   RefSCVector emp2pair_aa_, emp2pair_ab_;
00063   RefSCDimension dim_aa_, dim_ab_, dim_s_, dim_t_;
00064 
00065   LinearR12::StandardApproximation stdapprox_;
00066   bool spinadapted_;
00067   int debug_;
00068 
00069 public:
00070 
00071   R12IntEval(StateIn&);
00072   R12IntEval(MBPT2_R12*);
00073   ~R12IntEval();
00074 
00075   void save_data_state(StateOut&);
00077   void obsolete();
00078   
00079   void set_stdapprox(LinearR12::StandardApproximation stdapprox);
00080   void set_spinadapted(bool spinadapted);
00081   void set_debug(int debug);
00082   void set_dynamic(bool dynamic);
00083   void set_memory(size_t nbytes);
00084 
00085   Ref<R12IntEvalInfo> r12info() const;
00086   RefSCDimension dim_aa() const;
00087   RefSCDimension dim_ab() const;
00088   RefSCDimension dim_s() const;
00089   RefSCDimension dim_t() const;
00090 
00091   RefSCMatrix V_aa();
00092   RefSCMatrix X_aa();
00093   RefSCMatrix B_aa();
00094   RefSCMatrix V_ab();
00095   RefSCMatrix X_ab();
00096   RefSCMatrix B_ab();
00097   RefSCVector emp2_aa();
00098   RefSCVector emp2_ab();
00099   
00100   void compute();
00101   RefDiagSCMatrix evals() const;
00102                
00103 };
00104 
00105 }
00106 
00107 #endif
00108 
00109 // Local Variables:
00110 // mode: c++
00111 // c-file-style: "CLJ"
00112 // End:
00113 
00114 

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