MPQC 2.3.1
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
41namespace sc {
42
43#define PRINT_BIGGEST_INTS 0
44
45class CSGradS2PDM: public Thread {
46 private:
47 int mythread;
48 int nthread;
49 int me;
50 int nproc;
51 Ref<ThreadLock> lock;
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
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:
Definition: csgrads2pdm.h:45
void run()
This is called with the Thread is run from a ThreadGrp.
A template class that maintains references counts.
Definition: ref.h:332
The Thread abstract class defines an interface which must be implemented by classes wishing to be run...
Definition: thread.h:79

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