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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 #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 #define PRINT_BIGGEST_INTS 0
44
45 class CSGradS2PDM: public Thread {
46 private:
47 int mythread;
48 int nthread;
49 int me;
50 int nproc;
51 Ref<ThreadLock> lock;
52 Ref<GaussianBasisSet> basis;
53 Ref<TwoBodyDerivInt> tbintder;
54 const double *PHF;
55 const double *P2AO;
56 int tol;
57 int debug;
58 int dynamic;
59
60 double **ginter;
61 double **hf_ginter;
62
63 void accum_contrib(double **sum, double **contribs);
64 public:
65 CSGradS2PDM(int mythread_a, int nthread_a,
66 int me_a, int nproc_a,
67 const Ref<ThreadLock> &lock_a,
68 const Ref<GaussianBasisSet> &basis_a,
69 const Ref<TwoBodyDerivInt> &tbintder_a,
70 const double *PHF_a, const double *P2AO_a,
71 int tol_a, int debug_a, int dynamic_a);
72
73 ~CSGradS2PDM();
74 void accum_mp2_contrib(double **ginter);
75 void accum_hf_contrib(double **hf_ginter);
76 void run();
77 };
78
79 }
80
81 #endif
82
83 // //////////////////////////////////////////////////////////////////////////
84
85 // Local Variables:
86 // mode: c++
87 // c-file-style: "CLJ-CONDENSED"
88 // End: