MPQC  3.0.0-alpha
csgrad34qb.h
1 //
2 // csgrad34qb.h
3 // based on csgrad.cc
4 //
5 // Copyright (C) 1996 Limit Point Systems, Inc.
6 //
7 // Author: Ida Nielsen <ibniels@ca.sandia.gov>
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_csgrad34qb_h
30 #define _chemistry_qc_mbpt_csgrad34qb_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 class CSGrad34Qbtr: public Thread {
41  private:
42  Ref<MessageGrp> msg;
43  Ref<MemoryGrp> mem;
44  Ref<TwoBodyInt> tbint;
45  Ref<TwoBodyDerivInt> tbintder;
47  Ref<ThreadLock> lock;
48  Ref<RegionTimer> timer;
49  int mythread;
50  int nthread;
51  int ni;
52  int nocc;
53  int nfzc;
54  int i_offset;
55  int aointder_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 dograd;
64  int natom;
65  double *Lpi;
66  double **ginter;
67  DistShellPair::SharedData *shellpair_shared_data_;
68  public:
69  CSGrad34Qbtr(int mythread_a, int nthread_a,
70  int me_a, int nproc_a,
71  const Ref<MemoryGrp> &mem_a,
72  const Ref<MessageGrp> &msg_a,
73  const Ref<ThreadLock> &lock_a,
74  const Ref<GaussianBasisSet> &basis_a,
75  const Ref<TwoBodyInt> &tbint_a,
76  const Ref<TwoBodyDerivInt> &tbintder_a,
77  int nocc_a, int nfzc_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 dograd_a, int natom_a);
83  ~CSGrad34Qbtr();
84 
85  void set_i_offset(int ioff) { i_offset = ioff; }
86  void set_ni(int nivalue) { ni = nivalue; }
87  void run();
88  double *get_Lpi() { return Lpi ;}
89  double **get_ginter() { return ginter ;}
90  int get_aointder_computed() { return aointder_computed ;}
91 };
92 
93 }
94 
95 #endif
96 
97 // //////////////////////////////////////////////////////////////////////////
98 
99 // Local Variables:
100 // mode: c++
101 // c-file-style: "CLJ-CONDENSED"
102 // End:
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::DistShellPair::SharedData
This is used to store data that must be shared between all cooperating shell pairs.
Definition: distshpair.h:46
sc::CSGrad34Qbtr
Definition: csgrad34qb.h:40
sc::CSGrad34Qbtr::run
void run()
This is called with the Thread is run from a ThreadGrp.
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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