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transform_12inds.h
1 //
2 // transform_12inds.h
3 //
4 // Copyright (C) 2004 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_mbpt_transform12inds_h
29 #define _chemistry_qc_mbpt_transform12inds_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <util/misc/regtime.h>
36 #include <util/group/memory.h>
37 #include <util/group/thread.h>
38 #include <chemistry/qc/basis/integral.h>
39 #include <chemistry/qc/mbptr12/transform_tbint.h>
40
41 namespace sc {
42
43 #define PRINT_BIGGEST_INTS 0
44
45 class TwoBodyMOIntsTransform_12Inds: public Thread {
46
47 Ref<TwoBodyMOIntsTransform> tform_;
48 Ref<TwoBodyInt> tbint_;
49 Ref<ThreadLock> lock_;
50 Ref<RegionTimer> timer_;
51
52 int mythread_;
53 int nthread_;
54 int ni_; // Number of i-indices handled in each pass
55 int i_offset_; // first i-index handled in this pass
56
57 double tol_;
58 int debug_;
59
60 int aoint_computed_;
61
62 public:
63 TwoBodyMOIntsTransform_12Inds(const Ref<TwoBodyMOIntsTransform>& tform,
64 int mythread, int nthread, const Ref<ThreadLock>& lock, const Ref<TwoBodyInt> &tbint,
65 double tol, int debug);
66 ~TwoBodyMOIntsTransform_12Inds();
67
68 void set_i_offset(const int ioff) { i_offset_ = ioff; }
69 void set_ni(const int nivalue) { ni_ = nivalue; }
70
71 void run();
72 };
73
74 }
75
76 #endif
77
78 // //////////////////////////////////////////////////////////////////////////
79
80 // Local Variables:
81 // mode: c++
82 // c-file-style: "CLJ-CONDENSED"
83 // End: