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r12ia_memgrp.h
1 //
2 // r12ia_memgrp.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_memgrp_h
29 #define _chemistry_qc_mbptr12_r12ia_memgrp_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <util/ref/ref.h>
36 #include <util/group/memory.h>
37 #include <chemistry/qc/mbptr12/r12ia.h>
38
39 namespace sc {
40
42 // R12IntsAcc_MemoryGrp handles transformed integrals held in memory
43 // by MemoryGrp
44 //
45 // The ordering of integrals in MemoryGrp buffers is not specified
46 // to avoid having to reorder integrals
47 // Each pair block has size of num_te_types*nbasis1*nbasis2
48
49 class R12IntsAcc_MemoryGrp: public R12IntsAcc {
50
51 Ref<MemoryGrp> mem_; // The MemoryGrp used by this accumulator to store integrals
52 int nproc_;
53 size_t blksize_memgrp_; // The size of the ij-block in held memory (may be larger than blksize_)
54
55 struct PairBlkInfo {
56 double *ints_[max_num_te_types_]; // blocks corresponding to each operator type
57 int refcount_[max_num_te_types_]; // number of references
58 distsize_t offset_; // global Memgrp offset in bytes
59 } *pairblk_;
60
61 // Initialization tasks common to all constructors
62 void init();
64 int ntasks() const { return mem_->n(); }
66 int taskid() const { return mem_->me(); }
67
68 public:
69 R12IntsAcc_MemoryGrp(Ref<MemoryGrp>&, int num_te_types, int ni, int nj, int nx, int ny);
70 R12IntsAcc_MemoryGrp(StateIn&);
71 ~R12IntsAcc_MemoryGrp();
72 void save_data_state(StateOut&);
73
79 void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize);
81 void store_pair_block(int i, int j, double *ints);
84 void deactivate();
86 double* retrieve_pair_block(int i, int j, tbint_type oper_type);
88 void release_pair_block(int i, int j, tbint_type oper_type);
90 bool is_local(int i, int j) const { return (ij_proc(i,j) == mem_->me());};
92 bool is_avail(int i, int j) const { return true;};
94 bool has_access(int proc) const { return true;};
96 bool can_restart() const { return false; };
97
98 // Utility functions
99 int ij_index(int i, int j) const { return i*nj_ + j; };
100 int ij_proc(int i, int j) const { return ij_index(i,j)%nproc_;};
101 };
102
103 }
104
105 #endif
106
107 // Local Variables:
108 // mode: c++
109 // c-file-style: "CLJ"
110 // End: