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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 #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 class CSGrad34Qbtr: public Thread {
45 private:
46 Ref<MessageGrp> msg;
47 Ref<MemoryGrp> mem;
48 Ref<TwoBodyInt> tbint;
49 Ref<TwoBodyDerivInt> tbintder;
50 Ref<GaussianBasisSet> basis;
51 Ref<ThreadLock> lock;
52 Ref<RegionTimer> timer;
53 int mythread;
54 int nthread;
55 int ni;
56 int nocc;
57 int nfzc;
58 int i_offset;
59 int aointder_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 dograd;
68 int natom;
69 double *Lpi;
70 double **ginter;
71 DistShellPair::SharedData *shellpair_shared_data_;
72 public:
73 CSGrad34Qbtr(int mythread_a, int nthread_a,
74 int me_a, int nproc_a,
75 const Ref<MemoryGrp> &mem_a,
76 const Ref<MessageGrp> &msg_a,
77 const Ref<ThreadLock> &lock_a,
78 const Ref<GaussianBasisSet> &basis_a,
79 const Ref<TwoBodyInt> &tbint_a,
80 const Ref<TwoBodyDerivInt> &tbintder_a,
81 int nocc_a, int nfzc_a,
82 double **scf_vector_a,
83 double tol_a, int debug_a,
84 int dynamic_a, double print_percent_a,
85 DistShellPair::SharedData *shellpair_shared_data,
86 int dograd_a, int natom_a);
87 ~CSGrad34Qbtr();
88
89 void set_i_offset(int ioff) { i_offset = ioff; }
90 void set_ni(int nivalue) { ni = nivalue; }
91 void run();
92 double *get_Lpi() { return Lpi ;}
93 double **get_ginter() { return ginter ;}
94 int get_aointder_computed() { return aointder_computed ;}
95 };
96
97 }
98
99 #endif
100
101 // //////////////////////////////////////////////////////////////////////////
102
103 // Local Variables:
104 // mode: c++
105 // c-file-style: "CLJ-CONDENSED"
106 // End: