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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 #include <mpi.h>
00036 #include <util/ref/ref.h>
00037 #include <util/group/memory.h>
00038 #include <chemistry/qc/mbptr12/r12ia.h>
00039 
00040 namespace sc {
00041 
00043 // R12IntsAcc_MPIIOFile handles transformed integrals stored in a binary
00044 // file accessed through MPI-IO. This is an abstract base for MPIIO-based
00045 // accumulators using individual and collective I/O.
00046 //
00047 // The ordering of integrals in blocks is not specified
00048 // to avoid having to reorder integrals
00049 // Each pair block has size of num_te_types*nbasis1*nbasis2
00050 
00051 class R12IntsAcc_MPIIOFile: public R12IntsAcc {
00052 
00053   protected:
00054     Ref<MemoryGrp> mem_; // The MemoryGrp associated with this accumulator
00055     int nproc_;
00056     size_t nints_per_block_;  // number of integrals per block = num_te_types*nbasis__2_
00057     int icounter_;      // the number of i's for which blocks have been written to 
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     
00070   public:
00071     R12IntsAcc_MPIIOFile(Ref<MemoryGrp>& mem, const char *filename, int num_te_types, int nbasis1, int nbasis2,
00072                          int nocc, int nfzc, bool restart);
00073     ~R12IntsAcc_MPIIOFile();
00074 
00076     void store_pair_block(int i, int j, double *ints);
00079     void commit();
00082     void deactivate();
00084     void release_pair_block(int i, int j, tbint_type oper_type);
00086     bool is_local(int i, int j) const { return true;};
00088     bool is_avail(int i, int j) const { return true;};
00090     bool has_access(int proc) const { return true;};
00092     bool can_restart() const { return true; };
00093 
00094     // Utility functions
00095     int ij_index(int i, int j) const { return i*nocc_act_ + j; };
00096 };
00097 
00099 // R12IntsAcc_MPIIOFile_Ind handles transformed integrals stored in a binary
00100 // file accessed through MPI-IO individual I/O routines.
00101 //
00102 // The ordering of integrals in blocks is not specified
00103 // to avoid having to reorder integrals
00104 // Each pair block has size of num_te_types*nbasis*nbasis
00105 
00106 class R12IntsAcc_MPIIOFile_Ind: public R12IntsAcc_MPIIOFile {
00107 
00108   public:
00109     R12IntsAcc_MPIIOFile_Ind(Ref<MemoryGrp>& mem, const char *filename, int num_te_types, int nbasis1, int nbasis2,
00110                              int nocc, int nfzc, bool restart);
00111     ~R12IntsAcc_MPIIOFile_Ind();
00112 
00118     void store_memorygrp(Ref<MemoryGrp>& mem, int ni);
00120     double* retrieve_pair_block(int i, int j, tbint_type oper_type);
00121 };
00122 
00123 }
00124 
00125 #endif
00126 
00127 // Local Variables:
00128 // mode: c++
00129 // c-file-style: "CLJ"
00130 // End:

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