src/lib/chemistry/qc/df/df.h

//
// df.h
//
// Copyright (C) 2009 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_df_df_h
#define _mpqc_src_lib_chemistry_qc_df_df_h

#include <util/state/state.h>
#include <util/misc/compute.h>
#include <math/scmat/result.h>
#include <chemistry/qc/basis/integral.h>

namespace sc {

  namespace test {

    class BasisProductDecomposition: virtual public SavableState {
      public:
        ~BasisProductDecomposition();
        BasisProductDecomposition(const Ref<Integral>& integral, const Ref<
            GaussianBasisSet>& basis1, const Ref<GaussianBasisSet>& basis2);
        BasisProductDecomposition(StateIn&);
        void save_data_state(StateOut&);

        virtual const RefSCMatrix& C() const =0;

        const Ref<Integral>& integral() const {
          return integral_;
        }
        const Ref<GaussianBasisSet>& basis(unsigned int i) const {
          return basis_[i];
        }

        virtual void compute() =0;

      protected:
        const RefSCDimension& product_dimension() const {
          return pdim_;
        }

      private:
        RefSCDimension pdim_; //< basis product dimension

        Ref<Integral> integral_;
        Ref<GaussianBasisSet> basis_[2];

    };

    class DensityFitting: public BasisProductDecomposition {
      public:
        ~DensityFitting();
        DensityFitting(const Ref<Integral>& integral, const Ref<
            GaussianBasisSet>& basis1, const Ref<GaussianBasisSet>& basis2,
                       const Ref<GaussianBasisSet>& fitting_basis);
        DensityFitting(StateIn&);
        void save_data_state(StateOut&);

        const RefSCMatrix& C() const {
          return C_;
        }
        const RefSymmSCMatrix& kernel() const {
          return kernel_;
        }
        const RefSCMatrix& conjugateC() const {
          return cC_;
        }

        // implements BasisProductDecomposition::compute()
        void compute();

      private:
        RefSCMatrix C_;
        RefSymmSCMatrix kernel_;
        RefSCMatrix cC_;

        Ref<GaussianBasisSet> fbasis_;

    };

  } // end of namespace test

} // end of namespace sc

#endif // end of header guard

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

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