MPQC
2.3.1
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00001 // 00002 // r12ia_memgrp.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_memgrp_h 00029 #define _chemistry_qc_mbptr12_r12ia_memgrp_h 00030 00031 #ifdef __GNUC__ 00032 #pragma interface 00033 #endif 00034 00035 #include <util/ref/ref.h> 00036 #include <util/group/memory.h> 00037 #include <chemistry/qc/mbptr12/r12ia.h> 00038 00039 namespace sc { 00040 00042 // R12IntsAcc_MemoryGrp handles transformed integrals held in memory 00043 // by MemoryGrp 00044 // 00045 // The ordering of integrals in MemoryGrp buffers is not specified 00046 // to avoid having to reorder integrals 00047 // Each pair block has size of num_te_types*nbasis1*nbasis2 00048 00049 class R12IntsAcc_MemoryGrp: public R12IntsAcc { 00050 00051 Ref<MemoryGrp> mem_; // The MemoryGrp used by this accumulator to store integrals 00052 int nproc_; 00053 size_t blksize_memgrp_; // The size of the ij-block in held memory (may be larger than blksize_) 00054 00055 struct PairBlkInfo { 00056 double *ints_[max_num_te_types_]; // blocks corresponding to each operator type 00057 int refcount_[max_num_te_types_]; // number of references 00058 distsize_t offset_; // global Memgrp offset in bytes 00059 } *pairblk_; 00060 00061 // Initialization tasks common to all constructors 00062 void init(); 00064 int ntasks() const { return mem_->n(); } 00066 int taskid() const { return mem_->me(); } 00067 00068 public: 00069 R12IntsAcc_MemoryGrp(Ref<MemoryGrp>&, int num_te_types, int ni, int nj, int nx, int ny); 00070 R12IntsAcc_MemoryGrp(StateIn&); 00071 ~R12IntsAcc_MemoryGrp(); 00072 void save_data_state(StateOut&); 00073 00079 void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize); 00081 void store_pair_block(int i, int j, double *ints); 00084 void deactivate(); 00086 double* retrieve_pair_block(int i, int j, tbint_type oper_type); 00088 void release_pair_block(int i, int j, tbint_type oper_type); 00090 bool is_local(int i, int j) const { return (ij_proc(i,j) == mem_->me());}; 00092 bool is_avail(int i, int j) const { return true;}; 00094 bool has_access(int proc) const { return true;}; 00096 bool can_restart() const { return false; }; 00097 00098 // Utility functions 00099 int ij_index(int i, int j) const { return i*nj_ + j; }; 00100 int ij_proc(int i, int j) const { return ij_index(i,j)%nproc_;}; 00101 }; 00102 00103 } 00104 00105 #endif 00106 00107 // Local Variables: 00108 // mode: c++ 00109 // c-file-style: "CLJ" 00110 // End: