MPQC  2.3.1
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 
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);
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:

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