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<hr><h1>hsosv1e1.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// hsosv1e1.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_hsosv1e1_h</font>
00030 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_mbpt_hsosv1e1_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="keyword">class </font>HSOSV1Erep1Qtr: <font class="keyword">public</font> Thread {
00044 <font class="keyword">private</font>:
00045 <font class="keywordtype">int</font> mythread;
00046 <font class="keywordtype">int</font> nthread;
00047 <font class="keywordtype">int</font> me;
00048 <font class="keywordtype">int</font> nproc;
00049 Ref<RegionTimer> timer;
00050 Ref<ThreadLock> lock;
00051 Ref<GaussianBasisSet> basis;
00052 Ref<TwoBodyInt> tbint;
00053 <font class="keywordtype">int</font> ni,i_offset;
00054 <font class="keywordtype">double</font> **scf_vector;
00055 <font class="keywordtype">double</font> tol;
00056 <font class="keywordtype">int</font> debug;
00057
00058 <font class="keywordtype">double</font> *trans_int1;
00059 <font class="keywordtype">double</font> aoint_computed_;
00060 <font class="keywordtype">int</font> nfuncmax;
00061 <font class="keywordtype">int</font> nbasis;
00062 <font class="keywordtype">int</font> nshell;
00063
00064 <font class="keywordtype">int</font> R,S,nr,ns;
00065 <font class="keyword">public</font>:
00066 HSOSV1Erep1Qtr(<font class="keywordtype">int</font> mythread_a, <font class="keywordtype">int</font> nthread_a,
00067 <font class="keywordtype">int</font> me_a, <font class="keywordtype">int</font> nproc_a,
00068 <font class="keyword">const</font> Ref<ThreadLock> &lock_a,
00069 <font class="keyword">const</font> Ref<GaussianBasisSet> &basis_a,
00070 <font class="keyword">const</font> Ref<TwoBodyInt> &tbint_a,
00071 <font class="keywordtype">int</font> ni_a, <font class="keywordtype">double</font> **scf_vector_a,
00072 <font class="keywordtype">double</font> tol_a, <font class="keywordtype">int</font> debug_a);
00073 ~HSOSV1Erep1Qtr();
00074
00075 <font class="keywordtype">void</font> run();
00076
00077 <font class="keywordtype">void</font> accum_buffer(<font class="keywordtype">double</font> *buffer);
00078 <font class="keywordtype">void</font> set_data(<font class="keywordtype">int</font> R_a,<font class="keywordtype">int</font> nr_a,<font class="keywordtype">int</font> S_a,<font class="keywordtype">int</font> ns_a,<font class="keywordtype">int</font> ni_a, <font class="keywordtype">int</font> ioffset_a);
00079 <font class="keywordtype">double</font> aoint_computed()<font class="keyword"> </font>{ <font class="keywordflow">return</font> aoint_computed_; }
00080 };
00081
00082 }
00083
00084 <font class="preprocessor">#endif</font>
00085 <font class="preprocessor"></font>
00086 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00087
00088 <font class="comment">// Local Variables:</font>
00089 <font class="comment">// mode: c++</font>
00090 <font class="comment">// c-file-style: "CLJ-CONDENSED"</font>
00091 <font class="comment">// End:</font>
</div></pre><hr>
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