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r12ia_mpiiofile.h
1 //
2 // r12ia_mpiiofile.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_mpiiofile_h
29 #define _chemistry_qc_mbptr12_r12ia_mpiiofile_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #define MPICH_SKIP_MPICXX
36 #include <mpi.h>
37 #include <util/ref/ref.h>
38 #include <util/group/memory.h>
39 #include <chemistry/qc/mbptr12/r12ia.h>
40
41 namespace sc {
42
44 // R12IntsAcc_MPIIOFile handles transformed integrals stored in a binary
45 // file accessed through MPI-IO. This is an abstract base for MPIIO-based
46 // accumulators using individual and collective I/O.
47 //
48 // The ordering of integrals in blocks is not specified
49 // to avoid having to reorder integrals
50 // Each pair block has size of num_te_types*nbasis1*nbasis2
51
52 class R12IntsAcc_MPIIOFile: public R12IntsAcc {
53
54 protected:
55 Ref<MemoryGrp> mem_; // The MemoryGrp associated with this accumulator
56 int nproc_;
57 size_t nints_per_block_; // number of integrals per block = num_te_types*nbasis__2_
58 char *filename_;
59 MPI_File datafile_;
60
61 struct PairBlkInfo {
62 double* ints_[max_num_te_types_]; // blocks corresponding to each operator type
63 int refcount_[max_num_te_types_]; // number of references
64 MPI_Offset offset_; // location in file (in bytes)
65 } *pairblk_;
66
68 void check_error_code_(int errcod) const;
69 // Initialization tasks common to all constructors
70 void init(bool restart);
71
73 int ntasks() const { return mem_->n(); }
75 int taskid() const { return mem_->me(); }
76
77 public:
78 R12IntsAcc_MPIIOFile(Ref<MemoryGrp>& mem, const char *filename, int num_te_types,
79 int ni, int nj, int nx, int ny);
80 R12IntsAcc_MPIIOFile(StateIn&);
81 ~R12IntsAcc_MPIIOFile();
82 void save_data_state(StateOut&);
83
85 void store_pair_block(int i, int j, double *ints);
88 void commit();
90 void activate();
93 void deactivate();
95 void release_pair_block(int i, int j, tbint_type oper_type);
97 bool is_local(int i, int j) const { return true;};
99 bool is_avail(int i, int j) const { return true;};
101 bool has_access(int proc) const { return true;};
103 bool can_restart() const { return true; };
104
105 // Utility functions
106 int ij_index(int i, int j) const { return i*nj_ + j; };
107 };
108
110 // R12IntsAcc_MPIIOFile_Ind handles transformed integrals stored in a binary
111 // file accessed through MPI-IO individual I/O routines.
112 //
113 // The ordering of integrals in blocks is not specified
114 // to avoid having to reorder integrals
115 // Each pair block has size of num_te_types*nbasis*nbasis
116
117 class R12IntsAcc_MPIIOFile_Ind: public R12IntsAcc_MPIIOFile {
118
119 public:
120 R12IntsAcc_MPIIOFile_Ind(Ref<MemoryGrp>& mem, const char *filename, int num_te_types,
121 int ni, int nj, int nx, int ny);
122 R12IntsAcc_MPIIOFile_Ind(StateIn&);
123 ~R12IntsAcc_MPIIOFile_Ind();
124 void save_data_state(StateOut&);
125
134 void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize = 0);
136 double* retrieve_pair_block(int i, int j, tbint_type oper_type);
137 };
138
139 }
140
141 #endif
142
143 // Local Variables:
144 // mode: c++
145 // c-file-style: "CLJ"
146 // End: