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mp2r12_energy.h

00001 //
00002 // mp2r12_energy.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_mp2r12energy_h
00033 #define _chemistry_qc_mbptr12_mp2r12energy_h
00034 
00035 #include <util/ref/ref.h>
00036 #include <chemistry/qc/mbptr12/linearr12.h>
00037 #include <chemistry/qc/mbptr12/vxb_eval.h>
00038 
00039 namespace sc {
00040 
00043 class MP2R12Energy : virtual public SavableState {
00044 
00045   Ref<R12IntEval> r12eval_;
00046   LinearR12::StandardApproximation stdapprox_;
00047   int debug_;
00048   bool evaluated_;
00049   
00050   RefSCVector er12_aa_, er12_ab_, emp2r12_aa_, emp2r12_ab_;
00051 
00052   double emp2tot_aa_() const;
00053   double emp2tot_ab_() const;
00054   double er12tot_aa_();
00055   double er12tot_ab_();
00056 
00057 public:
00058 
00059   MP2R12Energy(StateIn&);
00060   MP2R12Energy(Ref<R12IntEval>& r12eval, LinearR12::StandardApproximation stdapp, int debug);
00061   ~MP2R12Energy();
00062 
00063   void save_data_state(StateOut&);
00064   void obsolete();
00065   void print(std::ostream&o=ExEnv::out0()) const;
00066   void print_pair_energies(bool spinadapted, std::ostream&so=ExEnv::out0());
00067 
00068   Ref<R12IntEval> r12eval() const;
00069   LinearR12::StandardApproximation stdapp() const;
00070   void set_debug(int debug);
00071   int get_debug() const;
00072   
00073   RefSCDimension dim_aa() const;
00074   RefSCDimension dim_ab() const;
00075   RefSCDimension dim_s() const;
00076   RefSCDimension dim_t() const;
00077 
00078   void compute();
00079   
00080   RefSCVector emp2_aa() const;
00081   RefSCVector emp2_ab() const;
00082   RefSCVector er12_aa() const;
00083   RefSCVector er12_ab() const;
00084   RefSCVector emp2r12_aa() const;
00085   RefSCVector emp2r12_ab() const;
00086 
00088   double energy();
00089 };
00090 
00091 }
00092 
00093 #endif
00094 
00095 // Local Variables:
00096 // mode: c++
00097 // c-file-style: "CLJ"
00098 // End:
00099 
00100 

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