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

//
// transform_factory.h
//
// Copyright (C) 2004 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_transformfactory_h
#define _chemistry_qc_mbptr12_transformfactory_h

#include <string>
#include <util/ref/ref.h>
#include <util/group/memory.h>
#include <chemistry/molecule/energy.h>
#include <chemistry/qc/basis/integral.h>
#include <chemistry/qc/mbptr12/orbitalspace.h>
#include <chemistry/qc/mbptr12/linearr12.h>

using namespace std;

namespace sc {

  class CreateTransformHints {
    public:
      CreateTransformHints();
      CreateTransformHints(const CreateTransformHints&);
      CreateTransformHints& operator=(const CreateTransformHints& other);

      bool data_persistent() const
      {
          return data_persistent_;
      }
      void data_persistent(bool data_persistent_)
      {
          this->data_persistent_ = data_persistent_;
      }

    private:
      bool data_persistent_;
  };

class TwoBodyMOIntsTransform;
//class TwoBodyIntDescr;

class MOIntsTransformFactory : virtual public SavableState {

public:

  struct StoreMethod {
    enum type { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
  };
  enum StorageType {StorageType_First=0, StorageType_Last=1,
                    StorageType_12=0, StorageType_13=1};
  enum TwoBodyTransformType {
    TwoBodyTransformType_ixjy=0, TwoBodyTransformType_ikjy=1,
    TwoBodyTransformType_ijxy=2, TwoBodyTransformType_iRjS=3,
    TwoBodyTransformType_First=TwoBodyTransformType_ixjy,
    TwoBodyTransformType_Last=TwoBodyTransformType_iRjS
  };

private:

  typedef TwoBodyIntDescrERI DefaultTwoBodyIntDescr;

  Ref<MolecularEnergy> top_mole_;   // Top-level molecular energy to enable checkpointing

  Ref<Integral> integral_;
  Ref<MessageGrp> msg_;
  Ref<MemoryGrp> mem_;
  Ref<ThreadGrp> thr_;

  Ref<TwoBodyIntDescr> tbintdescr_;

  Ref<OrbitalSpace> space1_;
  Ref<OrbitalSpace> space2_;
  Ref<OrbitalSpace> space3_;
  Ref<OrbitalSpace> space4_;

  CreateTransformHints hints_;
  size_t memory_;
  bool dynamic_;
  double print_percent_;
  int debug_;
  StoreMethod::type ints_method_;
  std::string file_prefix_;

  // some functions must be called from TwoBodyMOIntsTransform to allow proper memory management
  friend class TwoBodyMOIntsTransform;
  void release_memory(size_t nbytes);
  void reserve_memory(size_t nbytes);

  template <typename TransformType> Ref<TwoBodyMOIntsTransform>
    twobody_transform(const std::string& name,
                      const Ref<TwoBodyIntDescr>& descrarg);

public:

  MOIntsTransformFactory(StateIn&);
  MOIntsTransformFactory(const Ref<Integral>& integral,
                         const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2 = 0,
                         const Ref<OrbitalSpace>& space3 = 0, const Ref<OrbitalSpace>& space4 = 0);
  ~MOIntsTransformFactory();

  void save_data_state(StateOut&);

  void set_spaces(const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2 = 0,
                  const Ref<OrbitalSpace>& space3 = 0, const Ref<OrbitalSpace>& space4 = 0);

  void set_top_mole(const Ref<MolecularEnergy>& top_mole) { top_mole_ = top_mole; }
  void tbintdescr(const Ref<TwoBodyIntDescr>& descr) { tbintdescr_ = descr; }
  void set_ints_method(const StoreMethod::type method) { ints_method_ = method; }
  void set_file_prefix(const std::string& prefix) { file_prefix_ = prefix; }
  void set_debug(int debug) { debug_ = debug; }
  void set_dynamic(bool dynamic) { dynamic_ = dynamic; }
  void set_print_percent(double print_percent) { print_percent_ = print_percent; }
  void set_memory(size_t nbytes) { memory_ = nbytes; mem_->set_localsize(memory_); }

  Ref<MemoryGrp> mem() const { return mem_; }
  Ref<MessageGrp> msg() const { return msg_; }
  Ref<Integral> integral() const { return integral_; }
  Ref<TwoBodyIntDescr> tbintdescr() const { return tbintdescr_; }
  const StoreMethod::type ints_method() const { return ints_method_; }
  const CreateTransformHints& hints() const { return hints_; }
  CreateTransformHints& hints() { return hints_; }
  const std::string file_prefix() const { return file_prefix_; }
  const int debug() const { return debug_; }
  const bool dynamic() const { return dynamic_; }
  const double print_percent() const { return print_percent_; }
  const size_t memory() const { return memory_; }

  Ref<OrbitalSpace> space1() const;
  Ref<OrbitalSpace> space2() const;
  Ref<OrbitalSpace> space3() const;
  Ref<OrbitalSpace> space4() const;

  Ref<TwoBodyMOIntsTransform>
  twobody_transform_13(const std::string& id, const Ref<TwoBodyIntDescr>& descr = 0);

  Ref<TwoBodyMOIntsTransform>
  twobody_transform_12(const std::string& id, const Ref<TwoBodyIntDescr>& descr = 0);

  Ref<TwoBodyMOIntsTransform>
  twobody_transform(StorageType storage, const std::string& id,
                    const Ref<TwoBodyIntDescr>& descr = 0);

  Ref<TwoBodyMOIntsTransform> twobody_transform(TwoBodyTransformType T,
                                                const std::string& name,
                                                const Ref<TwoBodyIntDescr>& descrarg);

};

}

#include <chemistry/qc/mbptr12/transform_tbint.h>

#endif

// Local Variables:
// mode: c++
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// End:

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