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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: