src/lib/chemistry/qc/mbptr12/mbptr12.h

//
// mbptr12.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.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>
#include <chemistry/qc/mbptr12/ansatz.h>

namespace sc {

// //////////////////////////////////////////////////////////////////////////

class R12Technology;
class R12IntEval;
class R12IntEvalInfo;
class MP2R12Energy;

class MBPT2_R12: public MBPT2 {

    bool spinadapted_;
    bool include_mp1_;
    bool new_energy_;

    Ref<R12IntEval> r12eval_;           // the R12 intermediates evaluator
    Ref<R12IntEvalInfo> r12evalinfo_;   // parameters for r12eval_

    Ref<MP2R12Energy> r12a_energy_;
    Ref<MP2R12Energy> r12ap_energy_;
    Ref<MP2R12Energy> r12app_energy_;
    Ref<MP2R12Energy> r12b_energy_;
    Ref<MP2R12Energy> r12c_energy_;

    Ref<TwoBodyGrid> twopdm_grid_;      // The set of 2 particle positions on which to compute values of pair function
    unsigned int plot_pair_function_[2];// Which pair function to plot

#define ref_to_mp2r12_acc_ 100.0

    double mp2_corr_energy_;

    // calculate the MP2-R12 energy (or energies, depending on which approximation is chosen)
    void compute_energy_();

  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&);

    const Ref<R12IntEvalInfo>& r12evalinfo() const { return r12evalinfo_; }
    const Ref<R12IntEval>& r12eval() const { return r12eval_; }
    void corrfactor(const Ref<LinearR12::CorrelationFactor>&);

    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:

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