moinfo.h

//
// moinfo.h
//
// Copyright (C) 2011 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 _mpqc_src_lib_extern_moinfo_moinfo_h
#define _mpqc_src_lib_extern_moinfo_moinfo_h
 
#include <vector>
#include <string>
#include <chemistry/qc/basis/basis.h>
#include <chemistry/qc/wfn/rdm.h>
#include <math/scmat/abstract.h>
 
namespace sc {
 
  class ExternMOInfo : public DescribedClass {
    public:
      ExternMOInfo(std::string filename,
                   Ref<Integral> integral = Integral::get_default_integral()->clone(),
                   std::string basisname = std::string());
      ~ExternMOInfo() {}
 
      typedef OrderedOrbitalSpace<SymmetryMOOrder> SymmOrbitalSpace;
      typedef OrderedOrbitalSpace<EnergyMOOrder<std::less<double> > > CorrOrbitalSpace;
      const Ref<SymmOrbitalSpace>& orbs() const { return orbs_sb_; }
      const std::vector<unsigned int>& indexmap() const;
      const std::vector<unsigned int>& occindexmap_occ() const;
      const std::vector<unsigned int>& actindexmap_occ() const;
 
      const std::vector<unsigned int>& fzcpi() const;
      const std::vector<unsigned int>& fzvpi() const;
      const std::vector<unsigned int>& inactpi() const;
      const std::vector<unsigned int>& actpi() const;
      const std::vector<unsigned int>& corrpi() const;
      const std::vector<unsigned int>& mopi() const;
 
    private:
      static ClassDesc class_desc_;
 
      std::vector<unsigned int> indexmap_; //< all file order -> all mpqc order
      std::vector<unsigned int> occindexmap_occ_; //< occ file order -> occ mpqc order
      std::vector<unsigned int> actindexmap_occ_; //< act file order -> act mpqc order
 
      Ref<SymmOrbitalSpace> orbs_sb_;
      Ref<CorrOrbitalSpace> orbs_;
      std::vector<unsigned int> mopi_;
      std::vector<unsigned int> fzcpi_;
      std::vector<unsigned int> fzvpi_;
      std::vector<unsigned int> inactpi_;
      std::vector<unsigned int> actpi_;
      std::vector<unsigned int> corrpi_; // explicitly correlated orbitals
  };
 
  class ExternSpinFreeRDMOne : public SpinFreeRDM<One>{
    public:
 
      ExternSpinFreeRDMOne(const std::string& filename,
                           const std::vector<unsigned int>& indexmap,
                           const Ref<OrbitalSpace>& orbs);
      ExternSpinFreeRDMOne(const RefSymmSCMatrix& rdm,
                           const Ref<OrbitalSpace>& orbs);
      virtual ~ExternSpinFreeRDMOne();
 
      void obsolete() {}
      void compute() {}
      Ref<OrbitalSpace> orbs() const { return orbs_; }
      RefSymmSCMatrix scmat() const { return scmat_; }
 
    private:
      static ClassDesc class_desc_;
 
      Ref<OrbitalSpace> orbs_;
  };
 
  class ExternSpinFreeRDMTwo : public SpinFreeRDM<Two>{
    public:
      ExternSpinFreeRDMTwo(const std::string& filename,
                           const std::vector<unsigned int>& indexmap,
                           const Ref<OrbitalSpace>& occ_orbs);
      virtual ~ExternSpinFreeRDMTwo();
 
      void obsolete() {}
      void compute() {}
      Ref<OrbitalSpace> orbs() const { return orbs_; }
      RefSymmSCMatrix scmat() const { return scmat_; }
      const Ref<DistArray4>& da4() const;
      Ref< SpinFreeRDM<One> > rdm_m_1() const;
 
    private:
      static ClassDesc class_desc_;
 
    private:
      Ref<OrbitalSpace> orbs_;
      std::string filename_; // filename from which this was constructed -- may be useful to find rdm1 file
 
      void init_from_rdm2_occspace(const std::vector<unsigned int>& indexmap,
                                   const Ref<OrbitalSpace> & occ_orbs);
      void init_from_rdm2_actspace(const std::vector<unsigned int>& indexmap,
                                   const Ref<OrbitalSpace> & occ_orbs);
 
      mutable Ref<ExternSpinFreeRDMOne> rdm1_; // cached value to avoid recomputation
  };
 
} // end of namespace sc
 
#endif // end of header guard
 
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End: