r12ia_memgrp.h

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:

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