MPQC  3.0.0-alpha
hsosv1e1.h
1 //
2 // hsosv1e1.h
3 // based on csgrade12.h
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_hsosv1e1_h
30 #define _chemistry_qc_mbpt_hsosv1e1_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 
37 namespace sc {
38 
39 class HSOSV1Erep1Qtr: public Thread {
40  private:
41  int mythread;
42  int nthread;
43  int me;
44  int nproc;
45  Ref<RegionTimer> timer;
46  Ref<ThreadLock> lock;
48  Ref<TwoBodyInt> tbint;
49  int ni,i_offset;
50  double **scf_vector;
51  double tol;
52  int debug;
53 
54  double *trans_int1;
55  double aoint_computed_;
56  int nfuncmax;
57  int nbasis;
58  int nshell;
59 
60  int R,S,nr,ns;
61  public:
62  HSOSV1Erep1Qtr(int mythread_a, int nthread_a,
63  int me_a, int nproc_a,
64  const Ref<ThreadLock> &lock_a,
65  const Ref<GaussianBasisSet> &basis_a,
66  const Ref<TwoBodyInt> &tbint_a,
67  int ni_a, double **scf_vector_a,
68  double tol_a, int debug_a);
69  ~HSOSV1Erep1Qtr();
70 
71  void run();
72 
73  void accum_buffer(double *buffer);
74  void set_data(int R_a,int nr_a,int S_a,int ns_a,int ni_a, int ioffset_a);
75  double aoint_computed() { return aoint_computed_; }
76 };
77 
78 }
79 
80 #endif
81 
82 // //////////////////////////////////////////////////////////////////////////
83 
84 // Local Variables:
85 // mode: c++
86 // c-file-style: "CLJ-CONDENSED"
87 // End:
sc::HSOSV1Erep1Qtr::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::HSOSV1Erep1Qtr
Definition: hsosv1e1.h:39
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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