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

//
// ansatz.h
//
// Copyright (C) 2006 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_ansatz_h
#define _chemistry_qc_mbptr12_ansatz_h

#include <util/keyval/keyval.h>
#include <util/state/state.h>
#include <util/misc/exenv.h>
#include <chemistry/qc/mbptr12/linearr12.h>

#ifdef __GNUC__
#pragma interface
#endif

namespace sc {

  class LinearR12Ansatz : virtual public SavableState {
    public:
    LinearR12Ansatz(const Ref<KeyVal>&);
    LinearR12Ansatz(StateIn&);
    LinearR12Ansatz();
    ~LinearR12Ansatz();

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

    LinearR12::Projector projector() const;
    bool diag() const;
    LinearR12::GeminalAmplitudeAnsatz amplitudes() const;
    bool wof() const;
    LinearR12::OrbitalProduct orbital_product() const;

    private:
    LinearR12::Projector projector_;
    bool diag_;
    LinearR12::GeminalAmplitudeAnsatz amplitudes_;
    bool scaled_;     //<
    bool wof_;
    LinearR12::OrbitalProduct orbital_product_;
  };

}

#endif // include guard

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