MPQC  3.0.0-alpha
transform_13inds.h
1 //
2 // transform_13inds.h
3 //
4 // Copyright (C) 2004 Edward Valeev
5 //
6 // Author: Edward Valeev <evaleev@vt.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_mbpt_transform13inds_h
29 #define _chemistry_qc_mbpt_transform13inds_h
30 
31 #include <util/misc/regtime.h>
32 #include <util/group/memory.h>
33 #include <util/group/thread.h>
34 #include <chemistry/qc/basis/integral.h>
35 #include <chemistry/qc/lcao/transform_tbint.h>
36 
37 namespace sc {
38 
39 #define PRINT_BIGGEST_INTS 0
40 
42 
44  Ref<TwoBodyInt> tbint_;
45  Ref<ThreadLock> lock_;
46  Ref<RegionTimer> timer_;
47 
48  int mythread_;
49  int nthread_;
50  int ni_; // Number of i-indices handled in each pass
51  int i_offset_; // first i-index handled in this pass
52 
53  double tol_;
54  int debug_;
55 
56  int aoint_computed_;
57 
58  public:
60  int mythread, int nthread, const Ref<ThreadLock>& lock, const Ref<TwoBodyInt> &tbint,
61  double tol, int debug);
63 
64  void set_i_offset(const int ioff) { i_offset_ = ioff; }
65  void set_ni(const int nivalue) { ni_ = nivalue; }
66 
67  void run();
68 
71  int ibatchsize);
72 };
73 
74 }
75 
76 #endif
77 
78 // //////////////////////////////////////////////////////////////////////////
79 
80 // Local Variables:
81 // mode: c++
82 // c-file-style: "CLJ-CONDENSED"
83 // End:
sc::TwoBodyMOIntsTransform_13Inds::run
void run()
This is called with the Thread is run from a ThreadGrp.
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::Thread
The Thread abstract class defines an interface which must be implemented by classes wishing to be run...
Definition: thread.h:75
sc::TwoBodyMOIntsTransform_13Inds::compute_required_dynamic_memory
static size_t compute_required_dynamic_memory(const TwoBodyMOIntsTransform &tform, int ibatchsize)
computes how much memory will be allocated via new or similar means (MemoryGrp::malloc_local())
sc::TwoBodyMOIntsTransform_13Inds
Definition: transform_13inds.h:41
sc::TwoBodyMOIntsTransform
TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO...
Definition: transform_tbint.h:49
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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