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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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