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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
54 class R12IntsAcc_Node0File: public R12IntsAcc {
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);
79 R12IntsAcc_Node0File(StateIn&);
80 ~R12IntsAcc_Node0File();
81 void save_data_state(StateOut&);
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: