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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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