MPQC 2.3.1
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
41namespace 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
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);
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
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);
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:
Definition: r12ia_mpiiofile.h:117
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
void store_memorygrp(Ref< MemoryGrp > &mem, int ni, const size_t blksize=0)
Stores all pair block of integrals held in mem.
double * retrieve_pair_block(int i, int j, tbint_type oper_type)
Retrieves an ij pair block of integrals from the file.
Definition: r12ia_mpiiofile.h:52
bool has_access(int proc) const
Does this task have access to all the integrals?
Definition: r12ia_mpiiofile.h:101
void check_error_code_(int errcod) const
Utility function to check MPI I/O error codes.
bool is_local(int i, int j) const
Is this block stored locally?
Definition: r12ia_mpiiofile.h:97
void deactivate()
Done reading content - activate the associated MemoryGrp This is a collective operation.
void release_pair_block(int i, int j, tbint_type oper_type)
Releases an ij pair block of integrals.
bool can_restart() const
Can restart MPI-IO-based accumulator.
Definition: r12ia_mpiiofile.h:103
int taskid() const
ID of this task.
Definition: r12ia_mpiiofile.h:75
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
int ntasks() const
total number of tasks
Definition: r12ia_mpiiofile.h:73
bool is_avail(int i, int j) const
In this implementation blocks are available everywhere.
Definition: r12ia_mpiiofile.h:99
void store_pair_block(int i, int j, double *ints)
Stores an ij pair block of integrals to the file.
void activate()
Call when ready to read content.
void commit()
Commit the content of the accumulator for reading - deactivate the associated MemoryGrp and activate ...
R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and,...
Definition: r12ia.h:70
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: r12ia_mpiiofile.h:61

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