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
39namespace 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
49class 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();
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:
void release_pair_block(int i, int j, tbint_type oper_type)
Releases an ij pair block of integrals (if needed)
void store_memorygrp(Ref< MemoryGrp > &mem, int ni, const size_t blksize)
Stores all pair block of integrals held in mem mem must be the same as mem_ used to construct this Th...
bool is_avail(int i, int j) const
In this implementation all blocks are globally available.
Definition r12ia_memgrp.h:92
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
bool has_access(int proc) const
Does this task have access to all the integrals?
Definition r12ia_memgrp.h:94
void deactivate()
Done reading content - call set_localsize(0) on the associated MemoryGrp This is a collective operati...
void store_pair_block(int i, int j, double *ints)
Stores an ij pair block of integrals (assumes the block resides locally)
bool is_local(int i, int j) const
Is this block stored locally?
Definition r12ia_memgrp.h:90
double * retrieve_pair_block(int i, int j, tbint_type oper_type)
Retrieves an ij pair block of integrals.
bool can_restart() const
Cannot restart MemoryGrp-based accumulator.
Definition r12ia_memgrp.h:96
tbint_type
Types of two-body operators that R12IntsAcc understands.
Definition r12ia.h:99
int ny() const
Rank of index space y.
Definition r12ia.h:111
int num_te_types() const
The number of types of integrals that are being handled together.
Definition r12ia.h:103
int nx() const
Rank of index space x.
Definition r12ia.h:109
int ni() const
Rank of index space i.
Definition r12ia.h:105
int nj() const
Rank of index space j.
Definition r12ia.h:107
A template class that maintains references counts.
Definition ref.h:332
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61
Definition memory.h:44

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