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r12ia_node0file.h

00001 // 00002 // r12ia_node0file.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_node0file_h 00029 #define _chemistry_qc_mbptr12_r12ia_node0file_h 00030 00031 #ifdef __GNUC__ 00032 #pragma interface 00033 #endif 00034 00035 #include <unistd.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_Node0File handles transformed integrals stored in file 00044 // on node 0 (file is a usual POSIX binary file) 00045 // 00046 // Transfering integrals to the file from nodes is done via MemoryGrp 00047 // given as an argument to store_memorygrp 00048 // Remote retrieval is not possible 00049 // 00050 // The ordering of integrals in blocks is not specified 00051 // to avoid having to reorder integrals 00052 // Each pair block has size of num_te_types*nbasis1*nbasis2 00053 00054 class R12IntsAcc_Node0File: public R12IntsAcc { 00055 00056 Ref<MemoryGrp> mem_; // The MemoryGrp associated with this accumulator 00057 int icounter_; // the number of i's for which blocks have been written to 00058 char *filename_; 00059 int 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 off_t offset_; // location in file (in bytes) 00065 } *pairblk_; 00066 00067 public: 00068 R12IntsAcc_Node0File(Ref<MemoryGrp>& mem, const char *filename, int num_te_types, int nbasis1, int nbasis2, 00069 int nocc, int nfzc, bool restart); 00070 ~R12IntsAcc_Node0File(); 00071 00077 void store_memorygrp(Ref<MemoryGrp>& mem, int ni); 00079 void store_pair_block(int i, int j, double *ints); 00082 void commit(); 00085 void deactivate(); 00087 double* retrieve_pair_block(int i, int j, tbint_type oper_type); 00089 void release_pair_block(int i, int j, tbint_type oper_type); 00091 bool is_local(int i, int j) const { return (mem_->me() == 0);}; 00093 bool is_avail(int i, int j) const { return (mem_->me() == 0);}; 00095 bool has_access(int proc) const { return (proc == 0);}; 00097 bool can_restart() const { return true; }; 00098 00099 // Utility functions 00100 int ij_index(int i, int j) const { return i*nocc_act_ + j; }; 00101 int ij_proc(int i, int j) const { return 0;}; 00102 }; 00103 00104 } 00105 00106 #endif 00107 00108 // Local Variables: 00109 // mode: c++ 00110 // c-file-style: "CLJ" 00111 // End:

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