MPQC  2.3.1
r12ia_node0file.h
1 //
2 // r12ia_node0file.h
3 //
4 // Copyright (C) 2002 Edward Valeev
5 //
6 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
7 // Maintainer: EV
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27 
28 #ifndef _chemistry_qc_mbptr12_r12ia_node0file_h
29 #define _chemistry_qc_mbptr12_r12ia_node0file_h
30 
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34 
35 #include <unistd.h>
36 #include <util/ref/ref.h>
37 #include <util/group/memory.h>
38 #include <chemistry/qc/mbptr12/r12ia.h>
39 
40 namespace sc {
41 
43 // R12IntsAcc_Node0File handles transformed integrals stored in file
44 // on node 0 (file is a usual POSIX binary file)
45 //
46 // Transfering integrals to the file from nodes is done via MemoryGrp
47 // given as an argument to store_memorygrp
48 // Remote retrieval is not possible
49 //
50 // The ordering of integrals in blocks is not specified
51 // to avoid having to reorder integrals
52 // Each pair block has size of num_te_types*nbasis1*nbasis2
53 
55 
56  Ref<MemoryGrp> mem_; // The MemoryGrp associated with this accumulator
57  char *filename_;
58  int datafile_;
59 
60  struct PairBlkInfo {
61  double* ints_[max_num_te_types_]; // blocks corresponding to each operator type
62  int refcount_[max_num_te_types_]; // number of references
63  off_t offset_; // location in file (in bytes)
64  } *pairblk_;
65 
66  // Initialization tasks common to all constructors
67  void init(bool restart);
68  // Check if the file operation went OK
69  void check_filedescr_();
70 
72  int ntasks() const { return mem_->n(); }
74  int taskid() const { return mem_->me(); }
75 
76  public:
77  R12IntsAcc_Node0File(Ref<MemoryGrp>& mem, const char *filename, int num_te_types, int ni, int nj,
78  int nx, int ny);
82 
90  void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize = 0);
92  void store_pair_block(int i, int j, double *ints);
95  void commit();
97  void activate();
100  void deactivate();
102  double* retrieve_pair_block(int i, int j, tbint_type oper_type);
104  void release_pair_block(int i, int j, tbint_type oper_type);
106  bool is_local(int i, int j) const { return (mem_->me() == 0);};
108  bool is_avail(int i, int j) const { return (mem_->me() == 0);};
110  bool has_access(int proc) const { return (proc == 0);};
112  bool can_restart() const { return true; };
113 
114  // Utility functions
115  int ij_index(int i, int j) const { return i*nj_ + j; };
116  int ij_proc(int i, int j) const { return 0;};
117 };
118 
119 }
120 
121 #endif
122 
123 // Local Variables:
124 // mode: c++
125 // c-file-style: "CLJ"
126 // End:

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