MPQC
2.3.1
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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: