<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<html><head><meta name="robots" content="noindex">
<meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1">
<title>csgrads2pdm.h Source File</title>
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body bgcolor="#ffffff">
<!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:16:36 2002 -->
<center>
<a class="qindex" href="index.html">Main Page</a> <a class="qindex" href="hierarchy.html">Class Hierarchy</a> <a class="qindex" href="annotated.html">Compound List</a> <a class="qindex" href="files.html">File List</a> <a class="qindex" href="functions.html">Compound Members</a> <a class="qindex" href="pages.html">Related Pages</a> </center>
<hr><h1>csgrads2pdm.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// csgrads2pdm.h</font>
00003 <font class="comment">// based on csgrade12.h</font>
00004 <font class="comment">//</font>
00005 <font class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</font>
00006 <font class="comment">//</font>
00007 <font class="comment">// Author: Ida Nielsen <ida@kemi.aau.dk></font>
00008 <font class="comment">// Maintainer: LPS</font>
00009 <font class="comment">//</font>
00010 <font class="comment">// This file is part of the SC Toolkit.</font>
00011 <font class="comment">//</font>
00012 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00013 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00014 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00015 <font class="comment">// any later version.</font>
00016 <font class="comment">//</font>
00017 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00018 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00019 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</font>
00020 <font class="comment">// GNU Library General Public License for more details.</font>
00021 <font class="comment">//</font>
00022 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00023 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</font>
00024 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00025 <font class="comment">//</font>
00026 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00027 <font class="comment">//</font>
00028
00029 <font class="preprocessor">#ifndef _chemistry_qc_mbpt_csgrads2pdm_h</font>
00030 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_mbpt_csgrads2pdm_h</font>
00031 <font class="preprocessor"></font>
00032 <font class="preprocessor">#ifdef __GNUC__</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00034 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00035 <font class="preprocessor"></font>
00036 <font class="preprocessor">#include <util/misc/regtime.h></font>
00037 <font class="preprocessor">#include <util/group/memory.h></font>
00038 <font class="preprocessor">#include <util/group/thread.h></font>
00039 <font class="preprocessor">#include <chemistry/qc/basis/integral.h></font>
00040
00041 <font class="keyword">namespace </font>sc {
00042
00043 <font class="preprocessor">#define PRINT_BIGGEST_INTS 0</font>
00044 <font class="preprocessor"></font>
00045 <font class="keyword">class </font>CSGradS2PDM: <font class="keyword">public</font> Thread {
00046 <font class="keyword">private</font>:
00047 <font class="keywordtype">int</font> mythread;
00048 <font class="keywordtype">int</font> nthread;
00049 <font class="keywordtype">int</font> me;
00050 <font class="keywordtype">int</font> nproc;
00051 Ref<ThreadLock> lock;
00052 Ref<GaussianBasisSet> basis;
00053 Ref<TwoBodyDerivInt> tbintder;
00054 <font class="keyword">const</font> <font class="keywordtype">double</font> *PHF;
00055 <font class="keyword">const</font> <font class="keywordtype">double</font> *P2AO;
00056 <font class="keywordtype">int</font> tol;
00057 <font class="keywordtype">int</font> debug;
00058 <font class="keywordtype">int</font> dynamic;
00059
00060 <font class="keywordtype">double</font> **ginter;
00061 <font class="keywordtype">double</font> **hf_ginter;
00062
00063 <font class="keywordtype">void</font> accum_contrib(<font class="keywordtype">double</font> **sum, <font class="keywordtype">double</font> **contribs);
00064 <font class="keyword">public</font>:
00065 CSGradS2PDM(<font class="keywordtype">int</font> mythread_a, <font class="keywordtype">int</font> nthread_a,
00066 <font class="keywordtype">int</font> me_a, <font class="keywordtype">int</font> nproc_a,
00067 <font class="keyword">const</font> Ref<ThreadLock> &lock_a,
00068 <font class="keyword">const</font> Ref<GaussianBasisSet> &basis_a,
00069 <font class="keyword">const</font> Ref<TwoBodyDerivInt> &tbintder_a,
00070 <font class="keyword">const</font> <font class="keywordtype">double</font> *PHF_a, <font class="keyword">const</font> <font class="keywordtype">double</font> *P2AO_a,
00071 <font class="keywordtype">int</font> tol_a, <font class="keywordtype">int</font> debug_a, <font class="keywordtype">int</font> dynamic_a);
00072
00073 ~CSGradS2PDM();
00074 <font class="keywordtype">void</font> accum_mp2_contrib(<font class="keywordtype">double</font> **ginter);
00075 <font class="keywordtype">void</font> accum_hf_contrib(<font class="keywordtype">double</font> **hf_ginter);
00076 <font class="keywordtype">void</font> run();
00077 };
00078
00079 }
00080
00081 <font class="preprocessor">#endif</font>
00082 <font class="preprocessor"></font>
00083 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00084
00085 <font class="comment">// Local Variables:</font>
00086 <font class="comment">// mode: c++</font>
00087 <font class="comment">// c-file-style: "CLJ-CONDENSED"</font>
00088 <font class="comment">// End:</font>
</div></pre><hr>
<address>
<small>
Generated at Mon Oct 14 14:16:36 2002 for <a
href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a>
2.1.2 using the documentation package <a
href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a>
1.2.5.
</small>
</address>
</body>
</html>
distrib
>
Mandriva
>
9.1
>
ppc
>
media
>
contrib
>
by-pkgid
>
263386785cefb9ae5d63b926d214d809
>
files
>
938
