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<hr><h1>csgrad34qb.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// csgrad34qb.h</font>
00003 <font class="comment">// based on csgrad.cc</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 <ibniels@ca.sandia.gov></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_csgrad34qb_h</font>
00030 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_mbpt_csgrad34qb_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>CSGrad34Qbtr: <font class="keyword">public</font> Thread {
00044 <font class="keyword">private</font>:
00045 Ref<MessageGrp> msg;
00046 Ref<MemoryGrp> mem;
00047 Ref<TwoBodyInt> tbint;
00048 Ref<TwoBodyDerivInt> tbintder;
00049 Ref<GaussianBasisSet> basis;
00050 Ref<ThreadLock> lock;
00051 Ref<RegionTimer> timer;
00052 <font class="keywordtype">int</font> mythread;
00053 <font class="keywordtype">int</font> nthread;
00054 <font class="keywordtype">int</font> ni;
00055 <font class="keywordtype">int</font> nocc;
00056 <font class="keywordtype">int</font> nfzc;
00057 <font class="keywordtype">int</font> i_offset;
00058 <font class="keywordtype">int</font> aointder_computed;
00059 <font class="keywordtype">int</font> me;
00060 <font class="keywordtype">int</font> nproc;
00061 <font class="keywordtype">double</font> tol;
00062 <font class="keywordtype">double</font> **scf_vector;
00063 <font class="keywordtype">int</font> debug;
00064 <font class="keywordtype">int</font> dynamic_;
00065 <font class="keywordtype">int</font> dograd;
00066 <font class="keywordtype">int</font> natom;
00067 <font class="keywordtype">double</font> *Lpi;
00068 <font class="keywordtype">double</font> **ginter;
00069 <font class="keyword">public</font>:
00070 CSGrad34Qbtr(<font class="keywordtype">int</font> mythread_a, <font class="keywordtype">int</font> nthread_a,
00071 <font class="keywordtype">int</font> me_a, <font class="keywordtype">int</font> nproc_a,
00072 <font class="keyword">const</font> Ref<MemoryGrp> &mem_a,
00073 <font class="keyword">const</font> Ref<MessageGrp> &msg_a,
00074 <font class="keyword">const</font> Ref<ThreadLock> &lock_a,
00075 <font class="keyword">const</font> Ref<GaussianBasisSet> &basis_a,
00076 <font class="keyword">const</font> Ref<TwoBodyInt> &tbint_a,
00077 <font class="keyword">const</font> Ref<TwoBodyDerivInt> &tbintder_a,
00078 <font class="keywordtype">int</font> nocc_a, <font class="keywordtype">int</font> nfzc_a,
00079 <font class="keywordtype">double</font> **scf_vector_a,
00080 <font class="keywordtype">double</font> tol_a, <font class="keywordtype">int</font> debug_a,
00081 <font class="keywordtype">int</font> dynamic_a, <font class="keywordtype">int</font> dograd_a, <font class="keywordtype">int</font> natom_a);
00082 ~CSGrad34Qbtr();
00083
00084 <font class="keywordtype">void</font> set_i_offset(<font class="keywordtype">int</font> ioff)<font class="keyword"> </font>{ i_offset = ioff; }
00085 <font class="keywordtype">void</font> set_ni(<font class="keywordtype">int</font> nivalue)<font class="keyword"> </font>{ ni = nivalue; }
00086 <font class="keywordtype">void</font> run();
00087 <font class="keywordtype">double</font> *get_Lpi()<font class="keyword"> </font>{ <font class="keywordflow">return</font> Lpi ;}
00088 <font class="keywordtype">double</font> **get_ginter()<font class="keyword"> </font>{ <font class="keywordflow">return</font> ginter ;}
00089 <font class="keywordtype">int</font> get_aointder_computed()<font class="keyword"> </font>{ <font class="keywordflow">return</font> aointder_computed ;}
00090 };
00091
00092 }
00093
00094 <font class="preprocessor">#endif</font>
00095 <font class="preprocessor"></font>
00096 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00097
00098 <font class="comment">// Local Variables:</font>
00099 <font class="comment">// mode: c++</font>
00100 <font class="comment">// c-file-style: "CLJ-CONDENSED"</font>
00101 <font class="comment">// End:</font>
</div></pre><hr>
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