MPQC  3.0.0-alpha
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 #include <util/misc/regtime.h>
33 #include <util/group/memory.h>
34 #include <util/group/thread.h>
35 #include <chemistry/qc/basis/integral.h>
36 #include <chemistry/qc/basis/distshpair.h>
37 
38 namespace sc {
39 
40 #define PRINT_BIGGEST_INTS 0
41 
42 class CSGradErep12Qtr: public Thread {
43  private:
44  Ref<MessageGrp> msg;
45  Ref<MemoryGrp> mem;
46  Ref<TwoBodyInt> tbint;
48  Ref<ThreadLock> lock;
49  Ref<RegionTimer> timer;
50  int mythread;
51  int nthread;
52  int ni;
53  int nocc;
54  int i_offset;
55  int aoint_computed;
56  int me;
57  int nproc;
58  double tol;
59  double **scf_vector;
60  int debug;
61  int dynamic_;
62  double print_percent_;
63  int usep4_;
64  DistShellPair::SharedData *shellpair_shared_data_;
65  public:
66  CSGradErep12Qtr(int mythread_a, int nthread_a,
67  int me_a, int nproc_a,
68  const Ref<MemoryGrp> &mem_a,
69  const Ref<MessageGrp> &msg_a,
70  const Ref<ThreadLock> &lock_a,
71  const Ref<GaussianBasisSet> &basis_a,
72  const Ref<TwoBodyInt> &tbint_a,
73  int nocc_a,
74  double **scf_vector_a,
75  double tol_a, int debug_a,
76  int dynamic_a, double print_percent_a,
77  DistShellPair::SharedData *shellpair_shared_data,
78  int usep4);
79  ~CSGradErep12Qtr();
80 
81  void set_i_offset(int ioff) { i_offset = ioff; }
82  void set_ni(int nivalue) { ni = nivalue; }
83 
84  void run();
85 };
86 
87 }
88 
89 #endif
90 
91 // //////////////////////////////////////////////////////////////////////////
92 
93 // Local Variables:
94 // mode: c++
95 // c-file-style: "CLJ-CONDENSED"
96 // End:
sc::CSGradErep12Qtr
Definition: csgrade12.h:42
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CSGradErep12Qtr::run
void run()
This is called with the Thread is run from a ThreadGrp.
sc::Thread
The Thread abstract class defines an interface which must be implemented by classes wishing to be run...
Definition: thread.h:75
sc::DistShellPair::SharedData
This is used to store data that must be shared between all cooperating shell pairs.
Definition: distshpair.h:46
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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