MPQC 2.3.1
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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 <string> 00036 #include <util/misc/compute.h> 00037 #include <util/group/memory.h> 00038 #include <util/group/message.h> 00039 #include <util/group/thread.h> 00040 #include <chemistry/qc/basis/obint.h> 00041 #include <chemistry/qc/basis/tbint.h> 00042 #include <chemistry/qc/scf/scf.h> 00043 #include <chemistry/qc/mbpt/mbpt.h> 00044 #include <chemistry/qc/mbptr12/linearr12.h> 00045 //#include <chemistry/qc/mbptr12/vxb_eval.h> 00046 #include <chemistry/qc/mbptr12/r12int_eval.h> 00047 #include <chemistry/qc/mbptr12/vxb_eval_info.h> 00048 #include <chemistry/qc/mbptr12/mp2r12_energy.h> 00049 #include <chemistry/qc/mbptr12/twobodygrid.h> 00050 00051 namespace sc { 00052 00053 // ////////////////////////////////////////////////////////////////////////// 00054 00055 class R12IntEval; 00056 class R12IntEvalInfo; 00057 class MP2R12Energy; 00058 00061 class MBPT2_R12: public MBPT2 { 00062 00063 Ref<R12IntEval> r12eval_; // the R12 intermediates evaluator 00064 00067 Ref<MP2R12Energy> r12a_energy_; 00068 Ref<MP2R12Energy> r12ap_energy_; 00069 Ref<MP2R12Energy> r12b_energy_; 00070 00071 Ref<GaussianBasisSet> aux_basis_; // This is the auxiliary basis set (ABS) 00072 Ref<GaussianBasisSet> vir_basis_; // This is the virtuals basis set (VBS) 00073 Ref<SCVector> epair_0_, epair_1_; // Singlet/triplet pair energies if spin-adapted 00074 // Alpha-beta/alpha-alpha pair energies if spin-orbital 00075 00076 Ref<TwoBodyGrid> twopdm_grid_aa_; // The set of 2 particle positions on which to compute values of alpha-alpha 2-PDM 00077 Ref<TwoBodyGrid> twopdm_grid_ab_; // The set of 2 particle positions on which to compute values of alpha-beta 2-PDM 00078 00079 #define ref_to_mp2r12_acc_ 100.0 00080 00081 double mp2_corr_energy_; 00082 double r12_corr_energy_; 00083 LinearR12::StandardApproximation stdapprox_; 00084 LinearR12::ABSMethod abs_method_; 00085 R12IntEvalInfo::StoreMethod r12ints_method_; 00086 std::string r12ints_file_; 00087 bool gbc_; 00088 bool ebc_; 00089 bool spinadapted_; 00090 bool include_mp1_; 00091 00092 void init_variables_(); 00093 00094 // This checks if the integral factory is suitable for R12 calculations 00095 void check_integral_factory_(); 00096 00097 // calculate the MP2-R12 energy in std approximations A and A' 00098 void compute_energy_a_(); 00099 00100 protected: 00101 // implement the Compute::compute() function, 00102 // overrides MBPT2::compute() 00103 void compute(); 00104 00105 public: 00106 MBPT2_R12(StateIn&); 00219 MBPT2_R12(const Ref<KeyVal>&); 00220 ~MBPT2_R12(); 00221 00222 void save_data_state(StateOut&); 00223 00224 Ref<GaussianBasisSet> aux_basis() const; 00225 Ref<GaussianBasisSet> vir_basis() const; 00226 bool gbc() const; 00227 bool ebc() const; 00228 LinearR12::ABSMethod abs_method() const; 00229 LinearR12::StandardApproximation stdapprox() const; 00230 bool spinadapted() const; 00231 R12IntEvalInfo::StoreMethod r12ints_method() const; 00232 const std::string& r12ints_file() const; 00233 00234 double corr_energy(); 00235 double r12_corr_energy(); 00236 00237 RefSymmSCMatrix density(); 00238 00239 void obsolete(); 00240 int gradient_implemented() const; 00241 int value_implemented() const; 00242 00243 void print(std::ostream&o=ExEnv::out0()) const; 00244 }; 00245 00246 } 00247 00248 #endif 00249 00250 // Local Variables: 00251 // mode: c++ 00252 // c-file-style: "CLJ" 00253 // End: