# 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 <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: