transform_factory.h
//
// transform_factory.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.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/moindexspace.h>
using namespace std;
namespace sc {
class TwoBodyMOIntsTransform;
class MOIntsTransformFactory : virtual public SavableState {
public:
enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
private:
Ref<MolecularEnergy> top_mole_; // Top-level molecular energy to enable checkpointing
Ref<Integral> integral_;
Ref<MessageGrp> msg_;
Ref<MemoryGrp> mem_;
Ref<ThreadGrp> thr_;
Ref<MOIndexSpace> space1_;
Ref<MOIndexSpace> space2_;
Ref<MOIndexSpace> space3_;
Ref<MOIndexSpace> space4_;
size_t memory_;
bool dynamic_;
double print_percent_;
int debug_;
StoreMethod ints_method_;
std::string file_prefix_;
public:
MOIntsTransformFactory(StateIn&);
MOIntsTransformFactory(const Ref<Integral>& integral,
const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2 = 0,
const Ref<MOIndexSpace>& space3 = 0, const Ref<MOIndexSpace>& space4 = 0);
~MOIntsTransformFactory();
void save_data_state(StateOut&);
void set_spaces(const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2 = 0,
const Ref<MOIndexSpace>& space3 = 0, const Ref<MOIndexSpace>& space4 = 0);
void set_top_mole(const Ref<MolecularEnergy>& top_mole) { top_mole_ = top_mole; }
void set_ints_method(const StoreMethod 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; }
Ref<Integral> integral() const { return integral_; };
const StoreMethod ints_method() const { return ints_method_; }
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<MOIndexSpace> space1() const;
Ref<MOIndexSpace> space2() const;
Ref<MOIndexSpace> space3() const;
Ref<MOIndexSpace> space4() const;
Ref<TwoBodyMOIntsTransform> twobody_transform_13(const std::string& id);
Ref<TwoBodyMOIntsTransform> twobody_transform_12(const std::string& id);
};
}
#include <chemistry/qc/mbptr12/transform_tbint.h>
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: