MPQC 2.3.1
r12ia_node0file.h
1//
2// r12ia_node0file.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_node0file_h
29#define _chemistry_qc_mbptr12_r12ia_node0file_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <unistd.h>
36#include <util/ref/ref.h>
37#include <util/group/memory.h>
38#include <chemistry/qc/mbptr12/r12ia.h>
39
40namespace sc {
41
43// R12IntsAcc_Node0File handles transformed integrals stored in file
44// on node 0 (file is a usual POSIX binary file)
45//
46// Transfering integrals to the file from nodes is done via MemoryGrp
47// given as an argument to store_memorygrp
48// Remote retrieval is not possible
49//
50// The ordering of integrals in blocks is not specified
51// to avoid having to reorder integrals
52// Each pair block has size of num_te_types*nbasis1*nbasis2
53
55
56 Ref<MemoryGrp> mem_; // The MemoryGrp associated with this accumulator
57 char *filename_;
58 int datafile_;
59
60 struct PairBlkInfo {
61 double* ints_[max_num_te_types_]; // blocks corresponding to each operator type
62 int refcount_[max_num_te_types_]; // number of references
63 off_t offset_; // location in file (in bytes)
64 } *pairblk_;
65
66 // Initialization tasks common to all constructors
67 void init(bool restart);
68 // Check if the file operation went OK
69 void check_filedescr_();
70
72 int ntasks() const { return mem_->n(); }
74 int taskid() const { return mem_->me(); }
75
76 public:
77 R12IntsAcc_Node0File(Ref<MemoryGrp>& mem, const char *filename, int num_te_types, int ni, int nj,
78 int nx, int ny);
82
90 void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize = 0);
92 void store_pair_block(int i, int j, double *ints);
95 void commit();
97 void activate();
102 double* retrieve_pair_block(int i, int j, tbint_type oper_type);
104 void release_pair_block(int i, int j, tbint_type oper_type);
106 bool is_local(int i, int j) const { return (mem_->me() == 0);};
108 bool is_avail(int i, int j) const { return (mem_->me() == 0);};
110 bool has_access(int proc) const { return (proc == 0);};
112 bool can_restart() const { return true; };
113
114 // Utility functions
115 int ij_index(int i, int j) const { return i*nj_ + j; };
116 int ij_proc(int i, int j) const { return 0;};
117};
118
119}
120
121#endif
122
123// Local Variables:
124// mode: c++
125// c-file-style: "CLJ"
126// End:
Definition: r12ia_node0file.h:54
bool is_local(int i, int j) const
Is this block stored locally?
Definition: r12ia_node0file.h:106
double * retrieve_pair_block(int i, int j, tbint_type oper_type)
Retrieves an ij pair block of integrals from the file.
bool can_restart() const
Can restart Node0File-based accumulator.
Definition: r12ia_node0file.h:112
void release_pair_block(int i, int j, tbint_type oper_type)
Releases an ij pair block of integrals.
void commit()
Commit the content of the accumulator for reading - deactivate the associated MemoryGrp and activate ...
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 activate()
Call when ready to start reading content.
bool has_access(int proc) const
Does this task have access to all the integrals?
Definition: r12ia_node0file.h:110
void store_pair_block(int i, int j, double *ints)
Stores an ij pair block of integrals to the file.
void store_memorygrp(Ref< MemoryGrp > &mem, int ni, const size_t blksize=0)
Stores all pair block of integrals held in mem.
void deactivate()
Done reading content - activate the associated MemoryGrp This is a collective operation.
bool is_avail(int i, int j) const
In this implementation blocks are available only on node 0.
Definition: r12ia_node0file.h:108
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

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