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.
//
 
 
#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 <util/group/memory.h>
#include <math/scmat/result.h>
#include <chemistry/qc/basis/integral.h>
#include <chemistry/qc/lcao/tbint_runtime.h>
 
namespace sc {
 
  class OrbitalSpace;
  class DistArray4;
 
  class DensityFitting: virtual public SavableState {
    public:
      enum SolveMethod {
        SolveMethod_InverseCholesky = 0,
        SolveMethod_Cholesky = 1,
        SolveMethod_RefinedCholesky = 2,
        SolveMethod_InverseBunchKaufman = 3,
        SolveMethod_BunchKaufman = 4,
        SolveMethod_RefinedBunchKaufman = 5
      };
 
      typedef TwoBodyMOIntsRuntimeUnion23 MOIntsRuntime;
 
      ~DensityFitting();
      DensityFitting(const Ref<MOIntsRuntime>& rtime,
                     const std::string& kernel_key,
                     SolveMethod solver,
                     const Ref<OrbitalSpace>& space1,
                     const Ref<OrbitalSpace>& space2,
                     const Ref<GaussianBasisSet>& fitting_basis,
                     bool ri = false);
      DensityFitting(StateIn&);
      void save_data_state(StateOut&);
 
      const Ref<MOIntsRuntime>& runtime() const { return runtime_; }
      const Ref<Integral>& integral() const {
        return runtime()->factory()->integral();
      }
      const Ref<OrbitalSpace>& space1() const { return space1_; }
      const Ref<OrbitalSpace>& space2() const { return space2_; }
      const Ref<GaussianBasisSet>& fbasis() const { return fbasis_; }
      const std::string& kernel_key() const { return kernel_key_; }
      SolveMethod solver() const { return solver_; }
      const Ref<DistArray4>& C() const {
        return C_;
      }
      RefSCDimension product_dimension() const;
 
      virtual void compute();
 
      static int definite_kernel(TwoBodyOper::type kernel_type, const Ref<IntParams>& kernel_params);
      static int definite_kernel(TwoBodyOper::type kernel_type, const std::string& kernel_params_key);
 
    private:
 
      Ref<MOIntsRuntime> runtime_;
      Ref<GaussianBasisSet> fbasis_;
      Ref<OrbitalSpace> space1_;
      Ref<OrbitalSpace> space2_;
      std::string kernel_key_;
      SolveMethod solver_;
      bool ri_;
 
      bool evaluated_;
 
      static ClassDesc class_desc_;
 
    protected:
 
      Ref<DistArray4> C_;
      RefSymmSCMatrix kernel_;
      Ref<DistArray4> cC_;
 
      const RefSymmSCMatrix& kernel() const {
        return kernel_;
      }
      const Ref<DistArray4>& conjugateC() const {
        return cC_;
      }
 
  };
 
  class TransformedDensityFitting: public DensityFitting {
    public:
      typedef DensityFitting::MOIntsRuntime MOIntsRuntime;
 
      ~TransformedDensityFitting();
      TransformedDensityFitting(const Ref<MOIntsRuntime>& rtime,
                                const std::string& kernel_key,
                                SolveMethod solver,
                                const Ref<OrbitalSpace>& space1,
                                const Ref<OrbitalSpace>& space2,
                                const Ref<GaussianBasisSet>& fitting_basis,
                                const Ref<DistArray4>& mo1_ao2_df);
      TransformedDensityFitting(StateIn&);
      void save_data_state(StateOut&);
 
    private:
 
      Ref<DistArray4> mo1_ao2_df_;
 
      // overloads DensityFitting::compute()
      void compute();
 
      static ClassDesc class_desc_;
 
  };
 
  class PermutedDensityFitting: public DensityFitting {
    public:
      ~PermutedDensityFitting();
      PermutedDensityFitting(const Ref<DensityFitting>& df21);
      PermutedDensityFitting(const Ref<MOIntsRuntime>& rtime,
                             const std::string& kernel_key,
                             SolveMethod solver,
                             const Ref<OrbitalSpace>& space1,
                             const Ref<OrbitalSpace>& space2,
                             const Ref<GaussianBasisSet>& fitting_basis,
                             const Ref<DistArray4>& df21);
      PermutedDensityFitting(StateIn&);
      void save_data_state(StateOut&);
 
    private:
      Ref<DistArray4> df21_;
 
      // overloads DensityFitting::compute()
      void compute();
 
      static ClassDesc class_desc_;
 
  };
 
} // end of namespace sc
 
#endif // end of header guard
 
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