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csgrade12.h
1 //
2 // csgrade12.h
3 // based on csgrad.cc
4 //
5 // Copyright (C) 1996 Limit Point Systems, Inc.
6 //
7 // Author: Ida Nielsen <ida@kemi.aau.dk>
8 // Maintainer: LPS
9 //
10 // This file is part of the SC Toolkit.
11 //
12 // The SC Toolkit is free software; you can redistribute it and/or modify
13 // it under the terms of the GNU Library General Public License as published by
14 // the Free Software Foundation; either version 2, or (at your option)
15 // any later version.
16 //
17 // The SC Toolkit is distributed in the hope that it will be useful,
18 // but WITHOUT ANY WARRANTY; without even the implied warranty of
19 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20 // GNU Library General Public License for more details.
21 //
22 // You should have received a copy of the GNU Library General Public License
23 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
24 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
25 //
26 // The U.S. Government is granted a limited license as per AL 91-7.
27 //
28
29 #ifndef _chemistry_qc_mbpt_csgrade12_h
30 #define _chemistry_qc_mbpt_csgrade12_h
31
32 #ifdef __GNUC__
33 #pragma interface
34 #endif
35
36 #include <util/misc/regtime.h>
37 #include <util/group/memory.h>
38 #include <util/group/thread.h>
39 #include <chemistry/qc/basis/integral.h>
40 #include <chemistry/qc/basis/distshpair.h>
41
42 namespace sc {
43
44 #define PRINT_BIGGEST_INTS 0
45
46 class CSGradErep12Qtr: public Thread {
47 private:
48 Ref<MessageGrp> msg;
49 Ref<MemoryGrp> mem;
50 Ref<TwoBodyInt> tbint;
51 Ref<GaussianBasisSet> basis;
52 Ref<ThreadLock> lock;
53 Ref<RegionTimer> timer;
54 int mythread;
55 int nthread;
56 int ni;
57 int nocc;
58 int i_offset;
59 int aoint_computed;
60 int me;
61 int nproc;
62 double tol;
63 double **scf_vector;
64 int debug;
65 int dynamic_;
66 double print_percent_;
67 int usep4_;
68 DistShellPair::SharedData *shellpair_shared_data_;
69 public:
70 CSGradErep12Qtr(int mythread_a, int nthread_a,
71 int me_a, int nproc_a,
72 const Ref<MemoryGrp> &mem_a,
73 const Ref<MessageGrp> &msg_a,
74 const Ref<ThreadLock> &lock_a,
75 const Ref<GaussianBasisSet> &basis_a,
76 const Ref<TwoBodyInt> &tbint_a,
77 int nocc_a,
78 double **scf_vector_a,
79 double tol_a, int debug_a,
80 int dynamic_a, double print_percent_a,
81 DistShellPair::SharedData *shellpair_shared_data,
82 int usep4);
83 ~CSGradErep12Qtr();
84
85 void set_i_offset(int ioff) { i_offset = ioff; }
86 void set_ni(int nivalue) { ni = nivalue; }
87
88 void run();
89 };
90
91 }
92
93 #endif
94
95 // //////////////////////////////////////////////////////////////////////////
96
97 // Local Variables:
98 // mode: c++
99 // c-file-style: "CLJ-CONDENSED"
100 // End: