mbptr12.h

//
// mbptr12.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
 
#ifndef _chemistry_qc_mbptr12_mbptr12_h
#define _chemistry_qc_mbptr12_mbptr12_h
 
#ifdef __GNUC__
#pragma interface
#endif
 
#include <string>
#include <util/misc/compute.h>
#include <util/group/memory.h>
#include <util/group/message.h>
#include <util/group/thread.h>
#include <chemistry/qc/basis/obint.h>
#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/scf/scf.h>
#include <chemistry/qc/mbpt/mbpt.h>
#include <chemistry/qc/mbptr12/linearr12.h>
//#include <chemistry/qc/mbptr12/vxb_eval.h>
#include <chemistry/qc/mbptr12/r12int_eval.h>
#include <chemistry/qc/mbptr12/vxb_eval_info.h>
#include <chemistry/qc/mbptr12/mp2r12_energy.h>
#include <chemistry/qc/mbptr12/twobodygrid.h>
 
namespace sc {
 
// //////////////////////////////////////////////////////////////////////////
 
class R12IntEval;
class R12IntEvalInfo;
class MP2R12Energy;
  
class MBPT2_R12: public MBPT2 {
 
    Ref<R12IntEval> r12eval_;           // the R12 intermediates evaluator
 
    Ref<MP2R12Energy> r12a_energy_;
    Ref<MP2R12Energy> r12ap_energy_;
    Ref<MP2R12Energy> r12b_energy_;
 
    Ref<GaussianBasisSet> aux_basis_;   // This is the auxiliary basis set (ABS)
    Ref<GaussianBasisSet> vir_basis_;   // This is the virtuals basis set (VBS)
    Ref<SCVector> epair_0_, epair_1_;   // Singlet/triplet pair energies if spin-adapted
                                        // Alpha-beta/alpha-alpha pair energies if spin-orbital
 
    Ref<TwoBodyGrid> twopdm_grid_aa_;     // The set of 2 particle positions on which to compute values of alpha-alpha 2-PDM
    Ref<TwoBodyGrid> twopdm_grid_ab_;     // The set of 2 particle positions on which to compute values of alpha-beta 2-PDM
 
#define ref_to_mp2r12_acc_ 100.0
 
    double mp2_corr_energy_;
    double r12_corr_energy_;
    LinearR12::StandardApproximation stdapprox_;
    LinearR12::ABSMethod abs_method_;
    R12IntEvalInfo::StoreMethod r12ints_method_;
    std::string r12ints_file_;
    bool gbc_;
    bool ebc_;
    bool spinadapted_;
    bool include_mp1_;
 
    void init_variables_();
 
    // This checks if the integral factory is suitable for R12 calculations
    void check_integral_factory_();
 
    // calculate the MP2-R12 energy in std approximations A and A'
    void compute_energy_a_();
 
  protected:
    // implement the Compute::compute() function,
    // overrides MBPT2::compute()
    void compute();
 
  public:
    MBPT2_R12(StateIn&);
    MBPT2_R12(const Ref<KeyVal>&);
    ~MBPT2_R12();
 
    void save_data_state(StateOut&);
 
    Ref<GaussianBasisSet> aux_basis() const;
    Ref<GaussianBasisSet> vir_basis() const;
    bool gbc() const;
    bool ebc() const;
    LinearR12::ABSMethod abs_method() const;
    LinearR12::StandardApproximation stdapprox() const;
    bool spinadapted() const;
    R12IntEvalInfo::StoreMethod r12ints_method() const;
    const std::string& r12ints_file() const;
 
    double corr_energy();
    double r12_corr_energy();
 
    RefSymmSCMatrix density();
 
    void obsolete();
    int gradient_implemented() const;
    int value_implemented() const;
 
    void print(std::ostream&o=ExEnv::out0()) const;
};
 
}
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: