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:

Generated at Mon Dec 3 23:23:40 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.