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

//
// singlerefinfo.h
//
// Copyright (C) 2005 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.
//

#ifdef __GNUG__
#pragma interface
#endif

#ifndef _chemistry_qc_mbptr12_singlerefinfo_h
#define _chemistry_qc_mbptr12_singlerefinfo_h

#include <chemistry/qc/mbptr12/orbitalspace.h>
#include <chemistry/qc/mbptr12/spin.h>

namespace sc {

  class SCF;

  class SingleRefInfo : virtual public SavableState {
    public:
    SingleRefInfo(StateIn&);
    SingleRefInfo(const Ref<SCF>& ref, unsigned int nfzc, unsigned int nfzv, bool delayed_initialization = false);
    ~SingleRefInfo();

    void save_data_state(StateOut&);
    void initialize();

    const Ref<SCF>& ref() const;
    bool spin_polarized() const;
    unsigned int nfzc() const;
    unsigned int nfzv() const;

    const Ref<OrbitalSpace>& oso_space() const;



    const Ref<OrbitalSpace>& orbs_sb() const;
    const Ref<OrbitalSpace>& orbs() const;
    const Ref<OrbitalSpace>& docc_sb() const;
    const Ref<OrbitalSpace>& docc() const;
    const Ref<OrbitalSpace>& docc_act() const;
    const Ref<OrbitalSpace>& socc() const;
    const Ref<OrbitalSpace>& uocc_sb() const;
    const Ref<OrbitalSpace>& uocc() const;
    const Ref<OrbitalSpace>& uocc_act() const;

    const Ref<OrbitalSpace>& orbs_sb(SpinCase1 spin) const;
    const Ref<OrbitalSpace>& orbs(SpinCase1 spin) const;
    const Ref<OrbitalSpace>& occ_sb(SpinCase1 spin) const;
    const Ref<OrbitalSpace>& occ(SpinCase1 spin) const;
    const Ref<OrbitalSpace>& occ_act(SpinCase1 spin) const;
    const Ref<OrbitalSpace>& uocc_sb(SpinCase1 spin) const;
    const Ref<OrbitalSpace>& uocc(SpinCase1 spin) const;
    const Ref<OrbitalSpace>& uocc_act(SpinCase1 spin) const;

    private:
    bool initialized_;
    Ref<SCF> ref_;
    unsigned int nfzc_;
    unsigned int nfzv_;

    typedef struct {
      Ref<OrbitalSpace> orbs_sb_;
      Ref<OrbitalSpace> orbs_;
      Ref<OrbitalSpace> occ_sb_;
      Ref<OrbitalSpace> occ_;
      Ref<OrbitalSpace> occ_act_;
      Ref<OrbitalSpace> uocc_sb_;
      Ref<OrbitalSpace> uocc_;
      Ref<OrbitalSpace> uocc_act_;
      void init(SpinCase1 spin, const Ref<GaussianBasisSet>& bs,
                const Ref<Integral>& integral,
                const RefDiagSCMatrix& evals, const RefSCMatrix& evecs,
                const std::vector<double>& occs, unsigned int nfzc, unsigned int nfzv);
    } SpinSpaces;


    Ref<OrbitalSpace> orbs_sb_;
    Ref<OrbitalSpace> orbs_;
    Ref<OrbitalSpace> docc_sb_;
    Ref<OrbitalSpace> docc_;
    Ref<OrbitalSpace> docc_act_;
    Ref<OrbitalSpace> socc_;
    Ref<OrbitalSpace> uocc_sb_;
    Ref<OrbitalSpace> uocc_;
    Ref<OrbitalSpace> uocc_act_;
    SpinSpaces spinspaces_[NSpinCases1];
    //}@

    void init_spinspecific_spaces();
    void init_spinindependent_spaces();

    void throw_if_spin_polarized() const;

  };

};

#endif

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