MPQC
2.3.1
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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