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.
//
 
#ifndef _chemistry_qc_lcao_transformfactory_h
#define _chemistry_qc_lcao_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/basis/intdescr.h>
#include <chemistry/qc/wfn/orbitalspace.h>
#include <chemistry/qc/lcao/transform.h>
 
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 TwoBodyThreeCenterMOIntsTransform;
class DensityFittingInfo;
namespace detail {
  template <bool DF> struct MakeTwoBodyTransform;
};
 
class MOIntsTransformFactory : virtual public SavableState {
 
  public:
    typedef MOIntsTransform::StorageType StorageType;
 
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<OrbitalSpaceRegistry> oreg_;
  Ref<AOSpaceRegistry> aoreg_;
  Ref<OrbitalSpace> space1_;
  Ref<OrbitalSpace> space2_;
  Ref<OrbitalSpace> space3_;
  Ref<OrbitalSpace> space4_;
  DensityFittingInfo* df_info_;
 
  CreateTransformHints hints_;
  bool dynamic_;
  double print_percent_;
  int debug_;
  MOIntsTransform::StoreMethod::type ints_method_;
  std::string file_prefix_;
  double log2_precision_; //< numerical precision of the integrals
 
  template <typename TransformType> Ref<TwoBodyMOIntsTransform>
    twobody_transform(const std::string& name,
                      const Ref<TwoBodyIntDescr>& descrarg);
  template <typename TransformType> Ref<TwoBodyThreeCenterMOIntsTransform>
    twobody_transform(const std::string& name,
                      const Ref<TwoBodyThreeCenterIntDescr>& descrarg);
 
  // this class helps to form correct transform constructor calls
  template <bool DF> friend struct sc::detail::MakeTwoBodyTransform;
 
public:
 
  MOIntsTransformFactory(StateIn&);
  MOIntsTransformFactory(const Ref<Integral>& integral);
  ~MOIntsTransformFactory();
 
  void save_data_state(StateOut&);
 
  void obsolete();
 
  void set_spaces(const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2 = 0,
                  const Ref<OrbitalSpace>& space3 = 0, const Ref<OrbitalSpace>& space4 = 0);
  const DensityFittingInfo* df_info() const { return const_cast<const DensityFittingInfo*>(df_info_); }
  void df_info(const DensityFittingInfo* i) { df_info_ = const_cast<DensityFittingInfo*>(i); }
 
  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 MOIntsTransform::StoreMethod::type method) { ints_method_ = method; }
  void set_file_prefix(const std::string& prefix) { file_prefix_ = prefix; }
  void set_debug(int debug);
  void set_print_percent(double print_percent);
  void set_dynamic(bool dynamic) { dynamic_ = dynamic; }
  void set_log2_precision(double prec) { log2_precision_ = prec; }
 
  Ref<MemoryGrp> mem() const { return mem_; }
  Ref<MessageGrp> msg() const { return msg_; }
  const Ref<Integral>& integral() const { return integral_; }
  const Ref<OrbitalSpaceRegistry>& orbital_registry() const { return oreg_; }
  const Ref<AOSpaceRegistry>& ao_registry() const { return aoreg_; }
  Ref<TwoBodyIntDescr> tbintdescr() const { return tbintdescr_; }
  MOIntsTransform::StoreMethod::type ints_method() const { return ints_method_; }
  const CreateTransformHints& hints() const { return hints_; }
  CreateTransformHints& hints() { return hints_; }
  std::string file_prefix() const { return file_prefix_; }
  int debug() const { return debug_; }
  double print_percent() const { return print_percent_; }
  bool dynamic() const { return dynamic_; }
  double log2_precision() const { return log2_precision_; }
 
  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);
 
#if 1
 
  Ref<TwoBodyMOIntsTransform>
  twobody_transform(StorageType storage, const std::string& id,
                    const Ref<TwoBodyIntDescr>& descr = 0);
#endif
 
  Ref<TwoBodyMOIntsTransform> twobody_transform(MOIntsTransform::TwoBodyTransformType T,
                                                const std::string& name,
                                                const Ref<TwoBodyIntDescr>& descrarg);
  Ref<TwoBodyThreeCenterMOIntsTransform> twobody_transform(MOIntsTransform::TwoBodyTransformType T,
                                                const std::string& name,
                                                const Ref<TwoBodyThreeCenterIntDescr>& descrarg);
 
};
 
}
 
#include <chemistry/qc/lcao/transform_tbint.h>
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: