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r12ia_mpiiofile.h

    00001 //
    00002 // r12ia_mpiiofile.h
    00003 //
    00004 // Copyright (C) 2002 Edward Valeev
    00005 //
    00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
    00007 // Maintainer: EV
    00008 //
    00009 // This file is part of the SC Toolkit.
    00010 //
    00011 // The SC Toolkit is free software; you can redistribute it and/or modify
    00012 // it under the terms of the GNU Library General Public License as published by
    00013 // the Free Software Foundation; either version 2, or (at your option)
    00014 // any later version.
    00015 //
    00016 // The SC Toolkit is distributed in the hope that it will be useful,
    00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
    00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00019 // GNU Library General Public License for more details.
    00020 //
    00021 // You should have received a copy of the GNU Library General Public License
    00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
    00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
    00024 //
    00025 // The U.S. Government is granted a limited license as per AL 91-7.
    00026 //
    00027
    00028 #ifndef _chemistry_qc_mbptr12_r12ia_mpiiofile_h
    00029 #define _chemistry_qc_mbptr12_r12ia_mpiiofile_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #define MPICH_SKIP_MPICXX
    00036 #include <mpi.h>
    00037 #include <util/ref/ref.h>
    00038 #include <util/group/memory.h>
    00039 #include <chemistry/qc/mbptr12/r12ia.h>
    00040
    00041 namespace sc {
    00042
    00044 // R12IntsAcc_MPIIOFile handles transformed integrals stored in a binary
    00045 // file accessed through MPI-IO. This is an abstract base for MPIIO-based
    00046 // accumulators using individual and collective I/O.
    00047 //
    00048 // The ordering of integrals in blocks is not specified
    00049 // to avoid having to reorder integrals
    00050 // Each pair block has size of num_te_types*nbasis1*nbasis2
    00051
    00052 class R12IntsAcc_MPIIOFile: public R12IntsAcc {
    00053
    00054   protected:
    00055     Ref<MemoryGrp> mem_; // The MemoryGrp associated with this accumulator
    00056     int nproc_;
    00057     size_t nints_per_block_;  // number of integrals per block = num_te_types*nbasis__2_
    00058     char *filename_;
    00059     MPI_File datafile_;
    00060
    00061     struct PairBlkInfo {
    00062       double* ints_[max_num_te_types_];      // blocks corresponding to each operator type
    00063       int refcount_[max_num_te_types_];      // number of references
    00064       MPI_Offset offset_;      // location in file (in bytes)
    00065     } *pairblk_;
    00066
    00068     void check_error_code_(int errcod) const;
    00069     // Initialization tasks common to all constructors
    00070     void init(bool restart);
    00071
    00073     int ntasks() const { return mem_->n(); }
    00075     int taskid() const { return mem_->me(); }
    00076
    00077   public:
    00078     R12IntsAcc_MPIIOFile(Ref<MemoryGrp>& mem, const char *filename, int num_te_types,
    00079                          int ni, int nj, int nx, int ny);
    00080     R12IntsAcc_MPIIOFile(StateIn&);
    00081     ~R12IntsAcc_MPIIOFile();
    00082     void save_data_state(StateOut&);
    00083
    00085     void store_pair_block(int i, int j, double *ints);
    00088     void commit();
    00090     void activate();
    00093     void deactivate();
    00095     void release_pair_block(int i, int j, tbint_type oper_type);
    00097     bool is_local(int i, int j) const { return true;};
    00099     bool is_avail(int i, int j) const { return true;};
    00101     bool has_access(int proc) const { return true;};
    00103     bool can_restart() const { return true; };
    00104
    00105     // Utility functions
    00106     int ij_index(int i, int j) const { return i*nj_ + j; };
    00107 };
    00108
    00110 // R12IntsAcc_MPIIOFile_Ind handles transformed integrals stored in a binary
    00111 // file accessed through MPI-IO individual I/O routines.
    00112 //
    00113 // The ordering of integrals in blocks is not specified
    00114 // to avoid having to reorder integrals
    00115 // Each pair block has size of num_te_types*nbasis*nbasis
    00116
    00117 class R12IntsAcc_MPIIOFile_Ind: public R12IntsAcc_MPIIOFile {
    00118
    00119   public:
    00120     R12IntsAcc_MPIIOFile_Ind(Ref<MemoryGrp>& mem, const char *filename, int num_te_types,
    00121                              int ni, int nj, int nx, int ny);
    00122     R12IntsAcc_MPIIOFile_Ind(StateIn&);
    00123     ~R12IntsAcc_MPIIOFile_Ind();
    00124     void save_data_state(StateOut&);
    00125
    00134     void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize = 0);
    00136     double* retrieve_pair_block(int i, int j, tbint_type oper_type);
    00137 };
    00138
    00139 }
    00140
    00141 #endif
    00142
    00143 // Local Variables:
    00144 // mode: c++
    00145 // c-file-style: "CLJ"
    00146 // End: