source: ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/transform_tbint.cc@ 47b463

//
// transform_tbint.cc
//
// 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 implementation
#endif

#include <stdexcept>
#include <sstream>

#include <util/misc/formio.h>
#include <util/state/state_bin.h>
#include <util/ref/ref.h>
#include <math/scmat/local.h>
#include <chemistry/qc/basis/integral.h>
#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/mbptr12/transform_tbint.h>

using namespace std;
using namespace sc;

inline int max(int a,int b) { return (a > b) ? a : b;}

/*-----------
  TwoBodyMOIntsTransform
 -----------*/
static ClassDesc TwoBodyMOIntsTransform_cd(
  typeid(TwoBodyMOIntsTransform),"TwoBodyMOIntsTransform",1,"virtual public SavableState",
  0, 0, 0);

TwoBodyMOIntsTransform::TwoBodyMOIntsTransform(const std::string& name, const Ref<MOIntsTransformFactory>& factory,
                                               const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2,
                                               const Ref<MOIndexSpace>& space3, const Ref<MOIndexSpace>& space4) :
  name_(name), factory_(factory), space1_(space1), space2_(space2), space3_(space3), space4_(space4)
{
  mem_ = MemoryGrp::get_default_memorygrp();
  msg_ = MessageGrp::get_default_messagegrp();
  thr_ = ThreadGrp::get_default_threadgrp();

  // Default values
  num_te_types_ = 1;
  memory_ = factory_->memory();
  debug_ = factory_->debug();
  dynamic_ = factory_->dynamic();
  print_percent_ = factory_->print_percent();
  ints_method_ = factory_->ints_method();
  file_prefix_ = factory_->file_prefix();
}

TwoBodyMOIntsTransform::TwoBodyMOIntsTransform(StateIn& si) : SavableState(si)
{
  si.get(name_);
  factory_ << SavableState::restore_state(si);
  ints_acc_ << SavableState::restore_state(si);
  
  space1_ << SavableState::restore_state(si);
  space2_ << SavableState::restore_state(si);
  space3_ << SavableState::restore_state(si);
  space4_ << SavableState::restore_state(si);

  mem_ = MemoryGrp::get_default_memorygrp();
  msg_ = MessageGrp::get_default_messagegrp();
  thr_ = ThreadGrp::get_default_threadgrp();

  si.get(num_te_types_);
  double memory; si.get(memory); memory_ = (size_t) memory;
  si.get(debug_);
  int dynamic; si.get(dynamic); dynamic_ = (bool) dynamic;
  si.get(print_percent_);
  int ints_method; si.get(ints_method); ints_method_ = (MOIntsTransformFactory::StoreMethod) ints_method;
  si.get(file_prefix_);
}

TwoBodyMOIntsTransform::~TwoBodyMOIntsTransform()
{
}

void
TwoBodyMOIntsTransform::save_data_state(StateOut& so)
{
  so.put(name_);
  SavableState::save_state(factory_.pointer(),so);
  SavableState::save_state(ints_acc_.pointer(),so);
  
  SavableState::save_state(space1_.pointer(),so);
  SavableState::save_state(space2_.pointer(),so);
  SavableState::save_state(space3_.pointer(),so);
  SavableState::save_state(space4_.pointer(),so);

  so.put(num_te_types_);
  so.put((double)memory_);
  so.put(debug_);
  so.put((int)dynamic_);
  so.put(print_percent_);
  so.put((int)ints_method_);
  so.put(file_prefix_);
}

void
TwoBodyMOIntsTransform::set_num_te_types(const int num_te_types)
{
  // need to figure out how to determine the number of te types supported by this TwoBodyInt
  if (num_te_types < 1 || num_te_types > TwoBodyInt::num_tbint_types)
    throw std::runtime_error("TwoBodyMOIntsTransform::set_num_te_types() -- ");
  num_te_types_ = num_te_types;
  init_vars();
}

void
TwoBodyMOIntsTransform::set_memory(const size_t memory)
{
  memory_ = memory;
  init_vars();
}

Ref<MemoryGrp>
TwoBodyMOIntsTransform::mem() const {return mem_; }

Ref<MessageGrp>
TwoBodyMOIntsTransform::msg() const {return  msg_; }

Ref<R12IntsAcc>
TwoBodyMOIntsTransform::ints_acc() const {return ints_acc_; }

Ref<MOIndexSpace>
TwoBodyMOIntsTransform::space1() const {return space1_;}

Ref<MOIndexSpace>
TwoBodyMOIntsTransform::space2() const {return space2_;}

Ref<MOIndexSpace>
TwoBodyMOIntsTransform::space3() const {return space3_;}

Ref<MOIndexSpace>
TwoBodyMOIntsTransform::space4() const {return space4_;}

double
TwoBodyMOIntsTransform::print_percent() const {return print_percent_; }

int
TwoBodyMOIntsTransform::batchsize() const {return batchsize_; }

int
TwoBodyMOIntsTransform::debug() const {return debug_; }

bool
TwoBodyMOIntsTransform::dynamic() const {return dynamic_; }

int
TwoBodyMOIntsTransform::num_te_types() const { return num_te_types_; }

unsigned int
TwoBodyMOIntsTransform::restart_orbital() const {
  return (ints_acc_.null() ? 0 : ints_acc_->next_orbital());
}


///////////////////////////////////////////////////////
// Compute the batchsize for the transformation
//
// Only arrays allocated before exiting the loop over
// i-batches are included here  - only these arrays
// affect the batch size.
///////////////////////////////////////////////////////
int
TwoBodyMOIntsTransform::compute_transform_batchsize_(size_t mem_static, int rank_i)
{
  // Check is have enough for even static objects
  size_t mem_dyn = 0;
  if (memory_ <= mem_static)
    return 0;
  else
    mem_dyn = memory_ - mem_static;

  // Determine if calculation is possible at all (i.e., if ni=1 possible)
  int ni = 1;
  distsize_t maxdyn = compute_transform_dynamic_memory_(ni);
  if (maxdyn > mem_dyn) {
    return 0;
  }

  ni = 2;
  while (ni<=rank_i) {
    maxdyn = compute_transform_dynamic_memory_(ni);
    if (maxdyn >= mem_dyn) {
      ni--;
      break;
    }
    ni++;
  }
  if (ni > rank_i) ni = rank_i;

  return ni;
}


void
TwoBodyMOIntsTransform::init_vars()
{
  int me = msg_->me();

  int restart_orbital = ints_acc_.nonnull() ? ints_acc_->next_orbital() : 0;
  int rank_i = space1_->rank() - restart_orbital;

  mem_static_ = 0;
  if (me == 0) {
    // mem_static should include storage in MOIndexSpace
    mem_static_ = space1_->memory_in_use() +
                  space2_->memory_in_use() +
                  space3_->memory_in_use() +
                  space4_->memory_in_use(); // scf vector
    int nthreads = thr_->nthread();
    // ... plus the integrals evaluators
    mem_static_ += nthreads * factory_->integral()->storage_required_grt(space1_->basis(),space2_->basis(),
                                                            space3_->basis(),space4_->basis());
    batchsize_ = compute_transform_batchsize_(mem_static_,rank_i); 
  }

  // Send value of ni and mem_static to other nodes
  msg_->bcast(batchsize_);
  double mem_static_double = static_cast<double>(mem_static_);
  msg_->bcast(mem_static_double);
  mem_static_ = static_cast<size_t>(mem_static_double);

  if (batchsize_ == 0)
    throw std::runtime_error("TwoBodyMOIntsTransform::init_vars() -- batch size is 0: more memory or processors are needed");
  
  npass_ = 0;
  int rest = 0;
  if (batchsize_ == rank_i) {
    npass_ = 1;
    rest = 0;
  }
  else {
    rest = rank_i%batchsize_;
    npass_ = (rank_i - rest)/batchsize_ + 1;
    if (rest == 0) npass_--;
  }
}

void
TwoBodyMOIntsTransform::reinit_acc()
{
  if (ints_acc_.nonnull())
    ints_acc_ = 0;
  init_acc();
}

void
TwoBodyMOIntsTransform::obsolete()
{
  reinit_acc();
}

void
TwoBodyMOIntsTransform::alloc_mem(const size_t localmem)
{
  if (mem_.null())
    throw std::runtime_error("TwoBodyMOIntsTransform::alloc_mem() -- memory group not initialized");
  mem_->set_localsize(localmem);
  if (debug_ >= 1) {
    ExEnv::out0() << indent
                  << "Size of global distributed array:       "
                  << mem_->totalsize()
                  << " Bytes" << endl;
  }
}

void
TwoBodyMOIntsTransform::dealloc_mem()
{
  if (mem_.null())
    throw std::runtime_error("TwoBodyMOIntsTransform::dealloc_mem() -- memory group not initialized");
  mem_->set_localsize(0);
}

int
TwoBodyMOIntsTransform::compute_nij(const int rank_i, const int rank_j, const int nproc, const int me)
{
  // compute nij as nij on node 0, since nij on node 0 is >= nij on other nodes
  int index = 0;
  int nij = 0;
  for (int i=0; i<rank_i; i++) {
    for (int j=0; j<rank_j; j++) {
      if (index++ % nproc == 0) nij++;
    }
  }
  
  return nij;
}

void
TwoBodyMOIntsTransform::memory_report(std::ostream& os) const
{
  size_t mem_dyn = distsize_to_size(compute_transform_dynamic_memory_(batchsize_));
  int restart_orbital = ints_acc_.nonnull() ? ints_acc_->next_orbital() : 0;
  int rank_i_restart = space1_->rank() - restart_orbital;

  os << indent
     << "Memory available per node:      " << memory_ << " Bytes"
     << endl;
  os << indent
     << "Static memory used per node:    " << mem_static_ << " Bytes"
     << endl;
  os << indent
     << "Total memory used per node:     " << mem_dyn+mem_static_ << " Bytes"
     << endl;
  os << indent
     << "Memory required for one pass:   "
     << compute_transform_dynamic_memory_(rank_i_restart)+mem_static_
     << " Bytes"
     << endl;
  os << indent
     << "Minimum memory required:        "
     << compute_transform_dynamic_memory_(1)+mem_static_
     << " Bytes"
     << endl;
  os << indent
     << "Number of passes:               " << (rank_i_restart+batchsize_-1)/batchsize_
     << endl;
  os << indent
     << "Batch size:                     " << batchsize_
     << endl;
}

void
TwoBodyMOIntsTransform::mospace_report(std::ostream& os) const
{
  os << indent << "MO space 1" << endl << incindent;
  space1_->print_summary(os);  os << decindent;
  os << indent << "MO space 2" << endl << incindent;
  space2_->print_summary(os);  os << decindent;
  os << indent << "MO space 3" << endl << incindent;
  space3_->print_summary(os);  os << decindent;
  os << indent << "MO space 4" << endl << incindent;
  space4_->print_summary(os);  os << decindent;
}

void
TwoBodyMOIntsTransform::print_header(std::ostream& os) const
{
  if (debug_ >= 0)
    os << indent << "Entered " << name_ << " integrals evaluator (transform type " << type() <<")" << endl;
  os << incindent;

  int nproc = msg_->n();
  if (debug_ >= 1)
    os << indent << scprintf("nproc = %i", nproc) << endl;
  
  if (restart_orbital() && debug_ >= 1) {
    os << indent
       << scprintf("Restarting at orbital %d",
                   restart_orbital()) << endl;
  }
  
  memory_report(os);
  if (dynamic_)
    os << indent << "Using dynamic load balancing." << endl;
  if (debug_ >= 1)
    mospace_report(os);
}

void
TwoBodyMOIntsTransform::print_footer(std::ostream& os) const
{
  os << decindent;
  if (debug_ >= 0)
    os << indent << "Exited " << name_ << " integrals evaluator (transform type " << type() <<")" << endl;
}

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End: