Main Page Class Hierarchy Compound List File List Compound Members Related Pages

# 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