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 #include <chemistry/qc/mbptr12/r12int_eval.h>
00039 #include <chemistry/qc/mbptr12/twobodygrid.h>
00040 
00041 namespace sc {
00042 
00045 class MP2R12Energy : virtual public SavableState {
00046 
00047   Ref<R12IntEval> r12eval_;
00048   LinearR12::StandardApproximation stdapprox_;
00049   bool ebc_;
00050   int debug_;
00051   bool evaluated_;
00052   
00053   RefSCVector er12_aa_, er12_ab_, emp2r12_aa_, emp2r12_ab_;
00054   // The coefficients are stored ij by kl, where kl is the r12-multiplied pair
00055   RefSCMatrix Caa_, Cab_;
00056 
00057   double emp2tot_aa_() const;
00058   double emp2tot_ab_() const;
00059   double er12tot_aa_();
00060   double er12tot_ab_();
00061 
00062   // Initialize SCVectors and SCMatrices
00063   void init_();
00064 
00065   // Computes values of all 2-body products from
00066   // space1 and space2 if electron 1 is at r1 and
00067   // electron 2 is at r2. equiv specifies whether electrons
00068   // are equivalent (same spin) or not
00069   RefSCVector compute_2body_values_(bool equiv, const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2,
00070                                     const SCVector3& r1, const SCVector3& r2) const;
00071 
00072 public:
00073 
00074   MP2R12Energy(StateIn&);
00075   MP2R12Energy(Ref<R12IntEval>& r12eval, LinearR12::StandardApproximation stdapp, int debug);
00076   ~MP2R12Energy();
00077 
00078   void save_data_state(StateOut&);
00079   void obsolete();
00080   void print(std::ostream&o=ExEnv::out0()) const;
00081   void print_pair_energies(bool spinadapted, std::ostream&so=ExEnv::out0());
00082 
00083   Ref<R12IntEval> r12eval() const;
00084   LinearR12::StandardApproximation stdapp() const;
00087   bool gbc() const;
00090   bool ebc() const;
00091   void set_debug(int debug);
00092   int get_debug() const;
00093   
00094   RefSCDimension dim_aa() const;
00095   RefSCDimension dim_ab() const;
00096   RefSCDimension dim_s() const;
00097   RefSCDimension dim_t() const;
00098 
00100   void compute();
00103   double compute_pair_function_aa(int ij, const SCVector3& r1, const SCVector3& r2);
00106   double compute_pair_function_ab(int ij, const SCVector3& r1, const SCVector3& r2);
00108   void compute_pair_function_aa(int ij, const Ref<TwoBodyGrid>& tbgrid);
00110   void compute_pair_function_ab(int ij, const Ref<TwoBodyGrid>& tbgrid);
00111 
00113   RefSCVector emp2_aa() const;
00115   RefSCVector emp2_ab() const;
00117   RefSCVector er12_aa() const;
00119   RefSCVector er12_ab() const;
00121   RefSCVector emp2r12_aa() const;
00123   RefSCVector emp2r12_ab() const;
00125   double energy();
00126 
00131   RefSCMatrix C_aa();
00136   RefSCMatrix C_ab();
00141   RefSCMatrix T2_aa();
00146   RefSCMatrix T2_ab();
00147 
00148 };
00149 
00150 }
00151 
00152 #endif
00153 
00154 // Local Variables:
00155 // mode: c++
00156 // c-file-style: "CLJ"
00157 // End:
00158 
00159 

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