MPQC  3.0.0-alpha
csgrads2pdm.h
1 //
2 // csgrads2pdm.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_csgrads2pdm_h
30 #define _chemistry_qc_mbpt_csgrads2pdm_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 #define PRINT_BIGGEST_INTS 0
40 
41 class CSGradS2PDM: public Thread {
42  private:
43  int mythread;
44  int nthread;
45  int me;
46  int nproc;
47  Ref<ThreadLock> lock;
49  Ref<TwoBodyDerivInt> tbintder;
50  const double *PHF;
51  const double *P2AO;
52  int tol;
53  int debug;
54  int dynamic;
55 
56  double **ginter;
57  double **hf_ginter;
58 
59  void accum_contrib(double **sum, double **contribs);
60  public:
61  CSGradS2PDM(int mythread_a, int nthread_a,
62  int me_a, int nproc_a,
63  const Ref<ThreadLock> &lock_a,
64  const Ref<GaussianBasisSet> &basis_a,
65  const Ref<TwoBodyDerivInt> &tbintder_a,
66  const double *PHF_a, const double *P2AO_a,
67  int tol_a, int debug_a, int dynamic_a);
68 
69  ~CSGradS2PDM();
70  void accum_mp2_contrib(double **ginter);
71  void accum_hf_contrib(double **hf_ginter);
72  void run();
73 };
74 
75 }
76 
77 #endif
78 
79 // //////////////////////////////////////////////////////////////////////////
80 
81 // Local Variables:
82 // mode: c++
83 // c-file-style: "CLJ-CONDENSED"
84 // End:
sc::CSGradS2PDM
Definition: csgrads2pdm.h:41
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CSGradS2PDM::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
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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