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     char *filename_;
00058     int datafile_;
00059 
00060     struct PairBlkInfo {
00061       double* ints_[max_num_te_types_];      // blocks corresponding to each operator type
00062       int refcount_[max_num_te_types_];      // number of references
00063       off_t offset_;      // location in file (in bytes)
00064     } *pairblk_;
00065     
00066     // Initialization tasks common to all constructors
00067     void init(bool restart);
00068     // Check if the file operation went OK
00069     void check_filedescr_();
00070     
00072     int ntasks() const { return mem_->n(); }
00074     int taskid() const { return mem_->me(); }
00075     
00076   public:
00077     R12IntsAcc_Node0File(Ref<MemoryGrp>& mem, const char *filename, int num_te_types, int ni, int nj,
00078                          int nx, int ny);
00079     R12IntsAcc_Node0File(StateIn&);
00080     ~R12IntsAcc_Node0File();
00081     void save_data_state(StateOut&);
00082 
00090     void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize = 0);
00092     void store_pair_block(int i, int j, double *ints);
00095     void commit();
00097     void activate();
00100     void deactivate();
00102     double* retrieve_pair_block(int i, int j, tbint_type oper_type);
00104     void release_pair_block(int i, int j, tbint_type oper_type);
00106     bool is_local(int i, int j) const { return (mem_->me() == 0);};
00108     bool is_avail(int i, int j) const { return (mem_->me() == 0);};
00110     bool has_access(int proc) const { return (proc == 0);};
00112     bool can_restart() const { return true; };
00113 
00114     // Utility functions
00115     int ij_index(int i, int j) const { return i*nj_ + j; };
00116     int ij_proc(int i, int j) const { return 0;};
00117 };
00118 
00119 }
00120 
00121 #endif
00122 
00123 // Local Variables:
00124 // mode: c++
00125 // c-file-style: "CLJ"
00126 // End:

Generated at Mon Dec 3 23:23:40 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.