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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 #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
41 namespace sc {
42
43 class HSOSV1Erep1Qtr: public Thread {
44 private:
45 int mythread;
46 int nthread;
47 int me;
48 int nproc;
49 Ref<RegionTimer> timer;
50 Ref<ThreadLock> lock;
51 Ref<GaussianBasisSet> basis;
52 Ref<TwoBodyInt> tbint;
53 int ni,i_offset;
54 double **scf_vector;
55 double tol;
56 int debug;
57
58 double *trans_int1;
59 double aoint_computed_;
60 int nfuncmax;
61 int nbasis;
62 int nshell;
63
64 int R,S,nr,ns;
65 public:
66 HSOSV1Erep1Qtr(int mythread_a, int nthread_a,
67 int me_a, int nproc_a,
68 const Ref<ThreadLock> &lock_a,
69 const Ref<GaussianBasisSet> &basis_a,
70 const Ref<TwoBodyInt> &tbint_a,
71 int ni_a, double **scf_vector_a,
72 double tol_a, int debug_a);
73 ~HSOSV1Erep1Qtr();
74
75 void run();
76
77 void accum_buffer(double *buffer);
78 void set_data(int R_a,int nr_a,int S_a,int ns_a,int ni_a, int ioffset_a);
79 double aoint_computed() { return aoint_computed_; }
80 };
81
82 }
83
84 #endif
85
86 // //////////////////////////////////////////////////////////////////////////
87
88 // Local Variables:
89 // mode: c++
90 // c-file-style: "CLJ-CONDENSED"
91 // End: