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mbptr12.h

00001 // 00002 // mbptr12.h 00003 // 00004 // Copyright (C) 2001 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 #ifndef _chemistry_qc_mbptr12_mbptr12_h 00029 #define _chemistry_qc_mbptr12_mbptr12_h 00030 00031 #ifdef __GNUC__ 00032 #pragma interface 00033 #endif 00034 00035 #include <util/misc/compute.h> 00036 #include <util/group/memory.h> 00037 #include <util/group/message.h> 00038 #include <util/group/thread.h> 00039 #include <chemistry/qc/basis/obint.h> 00040 #include <chemistry/qc/basis/tbint.h> 00041 #include <chemistry/qc/scf/scf.h> 00042 #include <chemistry/qc/mbpt/mbpt.h> 00043 #include <chemistry/qc/mbptr12/linearr12.h> 00044 #include <chemistry/qc/mbptr12/vxb_eval.h> 00045 #include <chemistry/qc/mbptr12/vxb_eval_info.h> 00046 #include <chemistry/qc/mbptr12/mp2r12_energy.h> 00047 00048 namespace sc { 00049 00050 // ////////////////////////////////////////////////////////////////////////// 00051 00052 class R12IntEval; 00053 class R12IntEvalInfo; 00054 class MP2R12Energy; 00055 00058 class MBPT2_R12: public MBPT2 { 00059 00060 Ref<R12IntEval> r12eval_; // the R12 intermediates evaluator 00061 00064 Ref<MP2R12Energy> r12a_energy_; 00065 Ref<MP2R12Energy> r12ap_energy_; 00066 Ref<MP2R12Energy> r12b_energy_; 00067 00068 Ref<GaussianBasisSet> aux_basis_; 00069 Ref<SCVector> epair_0_, epair_1_; // Singlet/triplet pair energies if spin-adapted 00070 // Alpha-beta/alpha-alpha pair energies if spin-orbital 00071 00072 #define ref_to_mp2r12_acc_ 100.0 00073 00074 double mp2_corr_energy_; 00075 double r12_corr_energy_; 00076 LinearR12::StandardApproximation stdapprox_; 00077 R12IntEvalInfo::StoreMethod r12ints_method_; 00078 char* r12ints_file_; 00079 bool spinadapted_; 00080 00081 void init_variables_(); 00082 00083 // This checks if the integral factory is suitable for R12 calculations 00084 void check_integral_factory_(); 00085 00086 /* calculate the MP2-R12 energy in std approximations A and A' */ 00087 void compute_energy_a_(); 00088 00089 protected: 00090 // implement the Compute::compute() function, 00091 // overrides MBPT2::compute() 00092 void compute(); 00093 00094 public: 00095 MBPT2_R12(StateIn&); 00167 MBPT2_R12(const Ref<KeyVal>&); 00168 ~MBPT2_R12(); 00169 00170 void save_data_state(StateOut&); 00171 00172 Ref<GaussianBasisSet> aux_basis() const; 00173 LinearR12::StandardApproximation stdapprox() const; 00174 bool spinadapted() const; 00175 R12IntEvalInfo::StoreMethod r12ints_method() const; 00176 char* r12ints_file() const; 00177 00178 double corr_energy(); 00179 double r12_corr_energy(); 00180 00181 RefSymmSCMatrix density(); 00182 00183 void obsolete(); 00184 int gradient_implemented() const; 00185 int value_implemented() const; 00186 00187 void print(std::ostream&o=ExEnv::out0()) const; 00188 }; 00189 00190 } 00191 00192 #endif 00193 00194 // Local Variables: 00195 // mode: c++ 00196 // c-file-style: "CLJ" 00197 // End:

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