soad.h

//
// soad.h
//
// Copyright (C) 2013 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 _mpqc_src_lib_chemistry_qc_lcao_soad_h
#define _mpqc_src_lib_chemistry_qc_lcao_soad_h
 
#include <chemistry/qc/wfn/obwfn.h>
#include <chemistry/qc/lcao/wfnworld.h>
 
namespace sc {
 
  class SuperpositionOfAtomicDensities : public OneBodyWavefunction {
    public:
 
      SuperpositionOfAtomicDensities(const Ref<KeyVal>& kv);
      SuperpositionOfAtomicDensities(StateIn&);
      ~SuperpositionOfAtomicDensities();
      void save_data_state(StateOut&);
 
      static Ref<GaussianBasisSet> minimal_basis_set(const Ref<Molecule>& mol);
 
      static RefSymmSCMatrix guess_minimal_density(const Ref<GaussianBasisSet>& minimal_basis_set,
                                                   const Ref<Integral>& intf);
      static RefSymmSCMatrix guess_density(const Ref<GaussianBasisSet>& basis_set,
                                           const Ref<Integral>& intf);
 
      // implement (pure) virtual methods of Wavefunction and below
      RefSymmSCMatrix density();
      double magnetic_moment() const;
      int nelectron();
      int value_implemented() const;
      void compute();
      void obsolete();
 
      // implement pure virtual methods of OneBodyWavefunction
      int spin_unrestricted();
      RefSCMatrix oso_eigenvectors();
      RefDiagSCMatrix eigenvalues();
      double occupation(int irrep, int vectornum);
 
    private:
      static ClassDesc class_desc_;
 
      bool relax_;
      RefDiagSCMatrix occs_;
 
      //Ref<GaussianBasisSet> minbasis_;   //< STO-6G and/or WTBS basis (or other minimal basis)
      //RefSymmSCMatrix minbasis_density_; //< in AO basis
 
  };
 
 
} // end of namespace sc
 
#endif // end of header guard
 
 
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