src/lib/chemistry/qc/mbptr12/r12technology.h

//
// r12technology.h
//
// Copyright (C) 2007 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_r12technology_h
#define _chemistry_qc_mbptr12_r12technology_h

#ifdef __GNUC__
#pragma interface
#endif

#include <chemistry/qc/mbptr12/ansatz.h>
#include <chemistry/qc/mbptr12/linearr12.h>

namespace sc {

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

class R12Technology: virtual public SavableState {

    bool abs_eq_obs_;
    bool vbs_eq_obs_;

    Ref<LinearR12::CorrelationFactor> corrfactor_;
    LinearR12::StandardApproximation stdapprox_;
    Ref<LinearR12Ansatz> ansatz_;
    LinearR12::ABSMethod abs_method_;
    unsigned int maxnabs_;
    bool gbc_;
    bool ebc_;
    bool omit_P_;
    bool pauli_;
    bool safety_check_;
    LinearR12::PositiveDefiniteB posdef_B_;

    // for debugging purposes only
    bool omit_B_;
    
    // no need to store this guy
#if 0
    // determines the weight function used to fit the correlation factor
    struct GTGFitWeight {
      typedef enum {TewKlopper, Cusp} Type;
    };
    GTGFitWeight::Type gtg_fit_weight_;
#endif
    
  public:
    R12Technology(StateIn&);
    R12Technology(const Ref<KeyVal>&,
                  const Ref<GaussianBasisSet>& bs,
                  const Ref<GaussianBasisSet>& vbs,
                  const Ref<GaussianBasisSet>& abs
        );
    ~R12Technology();

    void save_data_state(StateOut&);

    const Ref<LinearR12::CorrelationFactor>& corrfactor() const;
    void corrfactor(const Ref<LinearR12::CorrelationFactor>&);
    unsigned int maxnabs() const;
    bool gbc() const;
    bool ebc() const;
    LinearR12::ABSMethod abs_method() const;
    LinearR12::StandardApproximation stdapprox() const;
    const Ref<LinearR12Ansatz>& ansatz() const;
    bool spinadapted() const;
    bool omit_P() const;
    bool pauli() const;
    bool include_mp1() const;
    bool safety_check() const;
    const LinearR12::PositiveDefiniteB& posdef_B() const;

    //
    // these are for debugging only
    //
    // omit expensive parts of B
    bool omit_B() const;
    
    // This checks if ints is suitable for R12 calculations. Throws, if false.
    void check_integral_factory(const Ref<Integral>& ints);

    void print(std::ostream&o=ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:

---