transform_tbint.h

//
// transform_tbint.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_transformtbint_h
#define _chemistry_qc_lcao_transformtbint_h
 
#include <string>
#include <util/ref/ref.h>
#include <util/misc/scexception.h>
#include <chemistry/molecule/energy.h>
#include <chemistry/qc/basis/intdescr.h>
#include <chemistry/qc/basis/distshpair.h>
#include <math/distarray4/distarray4.h>
#include <chemistry/qc/wfn/orbitalspace.h>
#include <chemistry/qc/lcao/transform_factory.h>
 
namespace sc {
 
class TwoBodyMOIntsTransform : virtual public SavableState {
private:
 
  // Construct the integrals accumulator object
  // This function depends on the particulars of the transformation
  virtual void init_acc() = 0;
  // Compute required dynamic memory for a given batch size
  // implementation depends on the particulars of the concrete type
  virtual distsize_t compute_transform_dynamic_memory_(int ni) const = 0;
 
protected:
  static double zero_integral;
  typedef struct {
    enum {Space1, Space2, Space3, Space4};
  } MOSpaces;
 
  std::string name_;
  Ref<MOIntsTransformFactory> factory_;
 
  Ref<MolecularEnergy> top_mole_;   // Top-level molecular energy to enable checkpointing
  Ref<MessageGrp> msg_;
  Ref<MemoryGrp> mem_;    // Initially taken from Factory, but may decide to create another MemoryGrp object
                          // e.g. MemoryGrpRegion object created from Factory's MemoryGrp object. The choice of MemoryGrp
                          // is finialized in the derived class constructor (\sa init_acc())
  Ref<ThreadGrp> thr_;
  Ref<TwoBodyIntDescr> tbintdescr_;
  // Integrals accumulator
  Ref<DistArray4> ints_acc_;
 
  Ref<OrbitalSpace> space1_;
  Ref<OrbitalSpace> space2_;
  Ref<OrbitalSpace> space3_;
  Ref<OrbitalSpace> space4_;
 
  int restart_orbital_; // when restarting, this recalls where to start transform
  size_t peak_memory_;  // actual maximum memory (per process) used by this transform during its lifetime
  size_t memory_;       // memory (per process) used by this transform after compute() has been called
  bool dynamic_;
  DistShellPair::SharedData spdata_;
  MOIntsTransform::StoreMethod::type ints_method_;
  std::string file_prefix_;
  double log2_epsilon_;
 
  // These variables computed every time in case environment has changed or it's a restart
  size_t max_memory_;      // max memory given to this object
  size_t static_memory_;   // memory used to hold persistent quantities
  int batchsize_;
  int npass_;
 
  unsigned int restart_orbital() const;
 
  // Compute used static memory and batch size
  void init_vars();
  // Re-construct the integrals accumulator object
  void reinit_acc();
  // Allocate distributed memory
  void alloc_mem(const size_t localmem);
  // Deallocate distributed memory
  void dealloc_mem();
  // Reset mem_ to point to new_mem
  void set_memgrp(const Ref<MemoryGrp>& new_mem);
 
  // Compute batchsize given the amount of used static memory and
  // the number of i-orbitals
  int compute_transform_batchsize_(size_t mem_static, int rank_i);
 
  // Compute the number of ij-pairs per this task
  static int compute_nij(const int rank_i, const int rank_j, const int nproc, const int me);
 
  void memory_report(std::ostream& os = ExEnv::out0()) const;
  void mospace_report(std::ostream& os = ExEnv::out0()) const;
 
  void print_header(std::ostream& os = ExEnv::out0()) const;
  void print_footer(std::ostream& os = ExEnv::out0()) const;
 
#if 0
  void check_tbint(const Ref<TwoBodyInt>& tbint) const;
#endif
 
public:
 
  TwoBodyMOIntsTransform(StateIn&);
  TwoBodyMOIntsTransform(const std::string& name, const Ref<MOIntsTransformFactory>& factory,
                         const Ref<TwoBodyIntDescr>& tbintdescr,
                         const Ref<OrbitalSpace>& space1, const Ref<OrbitalSpace>& space2,
                         const Ref<OrbitalSpace>& space3, const Ref<OrbitalSpace>& space4);
  virtual ~TwoBodyMOIntsTransform();
 
  void save_data_state(StateOut&);
 
  const Ref<MOIntsTransformFactory>& factory() const { return factory_; }
  std::string name() const {return name_;}
  virtual std::string type() const =0;
  const Ref<MemoryGrp>& mem() const;
  const Ref<MessageGrp>& msg() const;
  const Ref<TwoBodyIntDescr>& intdescr() const;
  const Ref<DistArray4>& ints_distarray4();
  const Ref<OrbitalSpace>& space1() const;
  const Ref<OrbitalSpace>& space2() const;
  const Ref<OrbitalSpace>& space3() const;
  const Ref<OrbitalSpace>& space4() const;
  double log2_epsilon() const { return log2_epsilon_; }
  void set_log2_epsilon(double prec);
 
  virtual void partially_transformed_ints(const Ref<DistArray4>&);
 
 
  size_t memory() const;
  size_t peak_memory() const;
 
  int batchsize() const;
  bool dynamic() const;
  unsigned int num_te_types() const;
  virtual size_t memgrp_blksize() const =0;
 
  void set_top_mole(const Ref<MolecularEnergy>& top_mole) { top_mole_ = top_mole; }
  void set_dynamic(bool dynamic) { dynamic_ = dynamic; }
 
  virtual void compute() = 0;
  virtual void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) =0;
  virtual void obsolete();
 
  DistShellPair::SharedData *shell_pair_data() { return &spdata_; }
 
public:
  static void set_print_percent(double pp) { print_percent_ = pp; }
  static double print_percent() { return print_percent_; }
  static void set_debug(int d) { debug_ = d; }
  static int debug() { return debug_; }
 
private:
  static double print_percent_;
  static int debug_;
 
};
 
 
class TwoBodyThreeCenterMOIntsTransform: virtual public SavableState {
  public:
    TwoBodyThreeCenterMOIntsTransform(StateIn&);
    TwoBodyThreeCenterMOIntsTransform(const std::string& name,
                               const Ref<MOIntsTransformFactory>& factory,
                               const Ref<TwoBodyThreeCenterIntDescr>& tbintdescr,
                               const Ref<OrbitalSpace>& space1,
                               const Ref<OrbitalSpace>& space2,
                               const Ref<OrbitalSpace>& space3);
    ~TwoBodyThreeCenterMOIntsTransform();
    void save_data_state(StateOut&);
 
    std::string name() const { return name_; }
    virtual std::string type() const =0;
 
    const Ref<MOIntsTransformFactory>& factory() const { return factory_; }
    const Ref<MemoryGrp>& mem() const { return mem_; }
    const Ref<TwoBodyThreeCenterIntDescr>& intdescr() const { return tbintdescr_; }
    const Ref<DistArray4>& ints_acc();
    const Ref<OrbitalSpace>& space1() const { return space1_; }
    const Ref<OrbitalSpace>& space2() const { return space2_; }
    const Ref<OrbitalSpace>& space3() const { return space3_; }
    double log2_epsilon() const { return log2_epsilon_; }
    void set_log2_epsilon(double prec);
 
    size_t memory() const;
    size_t peak_memory() const;
    unsigned int num_te_types() const;
 
    virtual void compute() =0;
    void obsolete();
 
  protected:
 
    std::string name_;
    Ref<MOIntsTransformFactory> factory_;
    Ref<MemoryGrp> mem_;
    Ref<TwoBodyThreeCenterIntDescr> tbintdescr_;
    // Integrals accumulator
    Ref<DistArray4> ints_acc_;
 
    Ref<OrbitalSpace> space1_;
    Ref<OrbitalSpace> space2_;
    Ref<OrbitalSpace> space3_;
 
    int restart_orbital_; // when restarting, this recalls where to start transform
    size_t peak_memory_;  // actual maximum memory (per process) used by this transform during its lifetime
    size_t memory_;       // memory (per process) used by this transform after compute() has been called
    MOIntsTransform::StoreMethod::type ints_method_;
    std::string file_prefix_;
    double log2_epsilon_;
 
    // These variables computed every time in case environment has changed or it's a restart
    size_t max_memory_;      // max memory given to this object
    size_t static_memory_;   // memory used to hold persistent quantities
    int batchsize_;
    int npass_;
 
    unsigned int restart_orbital() const;
 
    // Compute used static memory and batch size
    virtual void init_vars();
    // Construct the integrals accumulator object
    virtual void init_acc() =0;
    // Re-construct the integrals accumulator object
    void reinit_acc();
    // Allocate distributed memory
    void alloc_mem(const size_t localmem);
    // Deallocate distributed memory
    void dealloc_mem();
    // Reset mem_ to point to new_mem
    void set_memgrp(const Ref<MemoryGrp>& new_mem);
 
    virtual distsize_t compute_transform_dynamic_memory(int batchsize = -1) const =0;
 
    void memory_report(std::ostream& os = ExEnv::out0()) const;
    void mospace_report(std::ostream& os = ExEnv::out0()) const;
 
    void print_header(std::ostream& os = ExEnv::out0()) const;
    void print_footer(std::ostream& os = ExEnv::out0()) const;
 
  public:
    static void set_print_percent(double pp) { print_percent_ = pp; }
    static double print_percent() { return print_percent_; }
    static void set_debug(int d) { debug_ = d; }
    static int debug() { return debug_; }
 
  private:
    static double print_percent_;
    static int debug_;
 
    virtual void extra_memory_report(std::ostream& os = ExEnv::out0()) const =0;
 
};
 
}
 
#endif
 
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