r12ia_mpiiofile.h
//
// r12ia_mpiiofile.h
//
// Copyright (C) 2002 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.
//
#ifndef _chemistry_qc_mbptr12_r12ia_mpiiofile_h
#define _chemistry_qc_mbptr12_r12ia_mpiiofile_h
#ifdef __GNUC__
#pragma interface
#endif
#define MPICH_SKIP_MPICXX
#include <mpi.h>
#include <util/ref/ref.h>
#include <util/group/memory.h>
#include <chemistry/qc/mbptr12/r12ia.h>
namespace sc {
// R12IntsAcc_MPIIOFile handles transformed integrals stored in a binary
// file accessed through MPI-IO. This is an abstract base for MPIIO-based
// accumulators using individual and collective I/O.
//
// The ordering of integrals in blocks is not specified
// to avoid having to reorder integrals
// Each pair block has size of num_te_types*nbasis1*nbasis2
class R12IntsAcc_MPIIOFile: public R12IntsAcc {
protected:
Ref<MemoryGrp> mem_; // The MemoryGrp associated with this accumulator
int nproc_;
size_t nints_per_block_; // number of integrals per block = num_te_types*nbasis__2_
char *filename_;
MPI_File datafile_;
struct PairBlkInfo {
double* ints_[max_num_te_types_]; // blocks corresponding to each operator type
int refcount_[max_num_te_types_]; // number of references
MPI_Offset offset_; // location in file (in bytes)
} *pairblk_;
void check_error_code_(int errcod) const;
// Initialization tasks common to all constructors
void init(bool restart);
int ntasks() const { return mem_->n(); }
int taskid() const { return mem_->me(); }
public:
R12IntsAcc_MPIIOFile(Ref<MemoryGrp>& mem, const char *filename, int num_te_types,
int ni, int nj, int nx, int ny);
R12IntsAcc_MPIIOFile(StateIn&);
~R12IntsAcc_MPIIOFile();
void save_data_state(StateOut&);
void store_pair_block(int i, int j, double *ints);
void commit();
void activate();
void deactivate();
void release_pair_block(int i, int j, tbint_type oper_type);
bool is_local(int i, int j) const { return true;};
bool is_avail(int i, int j) const { return true;};
bool has_access(int proc) const { return true;};
bool can_restart() const { return true; };
// Utility functions
int ij_index(int i, int j) const { return i*nj_ + j; };
};
// R12IntsAcc_MPIIOFile_Ind handles transformed integrals stored in a binary
// file accessed through MPI-IO individual I/O routines.
//
// The ordering of integrals in blocks is not specified
// to avoid having to reorder integrals
// Each pair block has size of num_te_types*nbasis*nbasis
class R12IntsAcc_MPIIOFile_Ind: public R12IntsAcc_MPIIOFile {
public:
R12IntsAcc_MPIIOFile_Ind(Ref<MemoryGrp>& mem, const char *filename, int num_te_types,
int ni, int nj, int nx, int ny);
R12IntsAcc_MPIIOFile_Ind(StateIn&);
~R12IntsAcc_MPIIOFile_Ind();
void save_data_state(StateOut&);
void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize = 0);
double* retrieve_pair_block(int i, int j, tbint_type oper_type);
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: