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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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