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<h1>csgrade12.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">//</span>
<a name="l00002"></a>00002 <span class="comment">// csgrade12.h</span>
<a name="l00003"></a>00003 <span class="comment">// based on csgrad.cc</span>
<a name="l00004"></a>00004 <span class="comment">//</span>
<a name="l00005"></a>00005 <span class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</span>
<a name="l00006"></a>00006 <span class="comment">//</span>
<a name="l00007"></a>00007 <span class="comment">// Author: Ida Nielsen <ida@kemi.aau.dk></span>
<a name="l00008"></a>00008 <span class="comment">// Maintainer: LPS</span>
<a name="l00009"></a>00009 <span class="comment">//</span>
<a name="l00010"></a>00010 <span class="comment">// This file is part of the SC Toolkit.</span>
<a name="l00011"></a>00011 <span class="comment">//</span>
<a name="l00012"></a>00012 <span class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</span>
<a name="l00013"></a>00013 <span class="comment">// it under the terms of the GNU Library General Public License as published by</span>
<a name="l00014"></a>00014 <span class="comment">// the Free Software Foundation; either version 2, or (at your option)</span>
<a name="l00015"></a>00015 <span class="comment">// any later version.</span>
<a name="l00016"></a>00016 <span class="comment">//</span>
<a name="l00017"></a>00017 <span class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</span>
<a name="l00018"></a>00018 <span class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00019"></a>00019 <span class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00020"></a>00020 <span class="comment">// GNU Library General Public License for more details.</span>
<a name="l00021"></a>00021 <span class="comment">//</span>
<a name="l00022"></a>00022 <span class="comment">// You should have received a copy of the GNU Library General Public License</span>
<a name="l00023"></a>00023 <span class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</span>
<a name="l00024"></a>00024 <span class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</span>
<a name="l00025"></a>00025 <span class="comment">//</span>
<a name="l00026"></a>00026 <span class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</span>
<a name="l00027"></a>00027 <span class="comment">//</span>
<a name="l00028"></a>00028
<a name="l00029"></a>00029 <span class="preprocessor">#ifndef _chemistry_qc_mbpt_csgrade12_h</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_mbpt_csgrade12_h</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span>
<a name="l00032"></a>00032 <span class="preprocessor">#ifdef __GNUC__</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00035"></a>00035 <span class="preprocessor"></span>
<a name="l00036"></a>00036 <span class="preprocessor">#include <util/misc/regtime.h></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <util/group/memory.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <util/group/thread.h></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <chemistry/qc/basis/integral.h></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/qc/basis/distshpair.h></span>
<a name="l00041"></a>00041
<a name="l00042"></a>00042 <span class="keyword">namespace </span>sc {
<a name="l00043"></a>00043
<a name="l00044"></a>00044 <span class="preprocessor">#define PRINT_BIGGEST_INTS 0</span>
<a name="l00045"></a>00045 <span class="preprocessor"></span>
<a name="l00046"></a>00046 <span class="keyword">class </span>CSGradErep12Qtr: <span class="keyword">public</span> Thread {
<a name="l00047"></a>00047 <span class="keyword">private</span>:
<a name="l00048"></a>00048 Ref<MessageGrp> msg;
<a name="l00049"></a>00049 Ref<MemoryGrp> mem;
<a name="l00050"></a>00050 Ref<TwoBodyInt> tbint;
<a name="l00051"></a>00051 Ref<GaussianBasisSet> basis;
<a name="l00052"></a>00052 Ref<ThreadLock> lock;
<a name="l00053"></a>00053 Ref<RegionTimer> timer;
<a name="l00054"></a>00054 <span class="keywordtype">int</span> mythread;
<a name="l00055"></a>00055 <span class="keywordtype">int</span> nthread;
<a name="l00056"></a>00056 <span class="keywordtype">int</span> ni;
<a name="l00057"></a>00057 <span class="keywordtype">int</span> nocc;
<a name="l00058"></a>00058 <span class="keywordtype">int</span> i_offset;
<a name="l00059"></a>00059 <span class="keywordtype">int</span> aoint_computed;
<a name="l00060"></a>00060 <span class="keywordtype">int</span> me;
<a name="l00061"></a>00061 <span class="keywordtype">int</span> nproc;
<a name="l00062"></a>00062 <span class="keywordtype">double</span> tol;
<a name="l00063"></a>00063 <span class="keywordtype">double</span> **scf_vector;
<a name="l00064"></a>00064 <span class="keywordtype">int</span> debug;
<a name="l00065"></a>00065 <span class="keywordtype">int</span> dynamic_;
<a name="l00066"></a>00066 <span class="keywordtype">double</span> print_percent_;
<a name="l00067"></a>00067 <span class="keywordtype">int</span> usep4_;
<a name="l00068"></a>00068 DistShellPair::SharedData *shellpair_shared_data_;
<a name="l00069"></a>00069 <span class="keyword">public</span>:
<a name="l00070"></a>00070 CSGradErep12Qtr(<span class="keywordtype">int</span> mythread_a, <span class="keywordtype">int</span> nthread_a,
<a name="l00071"></a>00071 <span class="keywordtype">int</span> me_a, <span class="keywordtype">int</span> nproc_a,
<a name="l00072"></a>00072 <span class="keyword">const</span> Ref<MemoryGrp> &mem_a,
<a name="l00073"></a>00073 <span class="keyword">const</span> Ref<MessageGrp> &msg_a,
<a name="l00074"></a>00074 <span class="keyword">const</span> Ref<ThreadLock> &lock_a,
<a name="l00075"></a>00075 <span class="keyword">const</span> Ref<GaussianBasisSet> &basis_a,
<a name="l00076"></a>00076 <span class="keyword">const</span> Ref<TwoBodyInt> &tbint_a,
<a name="l00077"></a>00077 <span class="keywordtype">int</span> nocc_a,
<a name="l00078"></a>00078 <span class="keywordtype">double</span> **scf_vector_a,
<a name="l00079"></a>00079 <span class="keywordtype">double</span> tol_a, <span class="keywordtype">int</span> debug_a,
<a name="l00080"></a>00080 <span class="keywordtype">int</span> dynamic_a, <span class="keywordtype">double</span> print_percent_a,
<a name="l00081"></a>00081 DistShellPair::SharedData *shellpair_shared_data,
<a name="l00082"></a>00082 <span class="keywordtype">int</span> usep4);
<a name="l00083"></a>00083 ~CSGradErep12Qtr();
<a name="l00084"></a>00084
<a name="l00085"></a>00085 <span class="keywordtype">void</span> set_i_offset(<span class="keywordtype">int</span> ioff) { i_offset = ioff; }
<a name="l00086"></a>00086 <span class="keywordtype">void</span> set_ni(<span class="keywordtype">int</span> nivalue) { ni = nivalue; }
<a name="l00087"></a>00087
<a name="l00088"></a>00088 <span class="keywordtype">void</span> run();
<a name="l00089"></a>00089 };
<a name="l00090"></a>00090
<a name="l00091"></a>00091 }
<a name="l00092"></a>00092
<a name="l00093"></a>00093 <span class="preprocessor">#endif</span>
<a name="l00094"></a>00094 <span class="preprocessor"></span>
<a name="l00095"></a>00095 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00096"></a>00096
<a name="l00097"></a>00097 <span class="comment">// Local Variables:</span>
<a name="l00098"></a>00098 <span class="comment">// mode: c++</span>
<a name="l00099"></a>00099 <span class="comment">// c-file-style: "CLJ-CONDENSED"</span>
<a name="l00100"></a>00100 <span class="comment">// End:</span>
</pre></div></div>
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distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
1033
