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<h1>pairiter.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">// pairiter.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 2004 Edward Valeev</span>
<a name="l00005"></a>00005 <span class="comment">//</span>
<a name="l00006"></a>00006 <span class="comment">// Author: Edward Valeev &lt;edward.valeev@chemistry.gatech.edu&gt;</span>
<a name="l00007"></a>00007 <span class="comment">// Maintainer: EV</span>
<a name="l00008"></a>00008 <span class="comment">//</span>
<a name="l00009"></a>00009 <span class="comment">// This file is part of the SC Toolkit.</span>
<a name="l00010"></a>00010 <span class="comment">//</span>
<a name="l00011"></a>00011 <span class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</span>
<a name="l00012"></a>00012 <span class="comment">// it under the terms of the GNU Library General Public License as published by</span>
<a name="l00013"></a>00013 <span class="comment">// the Free Software Foundation; either version 2, or (at your option)</span>
<a name="l00014"></a>00014 <span class="comment">// any later version.</span>
<a name="l00015"></a>00015 <span class="comment">//</span>
<a name="l00016"></a>00016 <span class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</span>
<a name="l00017"></a>00017 <span class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00018"></a>00018 <span class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the</span>
<a name="l00019"></a>00019 <span class="comment">// GNU Library General Public License for more details.</span>
<a name="l00020"></a>00020 <span class="comment">//</span>
<a name="l00021"></a>00021 <span class="comment">// You should have received a copy of the GNU Library General Public License</span>
<a name="l00022"></a>00022 <span class="comment">// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to</span>
<a name="l00023"></a>00023 <span class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</span>
<a name="l00024"></a>00024 <span class="comment">//</span>
<a name="l00025"></a>00025 <span class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</span>
<a name="l00026"></a>00026 <span class="comment">//</span>
<a name="l00027"></a>00027 
<a name="l00028"></a>00028 <span class="preprocessor">#ifndef _chemistry_qc_mbptr12_pairiter_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_mbptr12_pairiter_h</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span>
<a name="l00031"></a>00031 <span class="preprocessor">#ifdef __GNUC__</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include &lt;stdexcept&gt;</span>
<a name="l00036"></a>00036 <span class="preprocessor">#include &lt;chemistry/qc/mbptr12/moindexspace.h&gt;</span>
<a name="l00037"></a>00037 
<a name="l00038"></a>00038 <span class="keyword">namespace </span>sc {
<a name="l00039"></a>00039 
<a name="l00041"></a><a class="code" href="classsc_1_1MOPairIter.html">00041</a> <span class="keyword">class </span><a class="code" href="classsc_1_1MOPairIter.html" title="MOPairIter gives the ordering of orbital pairs.">MOPairIter</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1RefCount.html" title="The base class for all reference counted objects.">RefCount</a> {
<a name="l00042"></a>00042 
<a name="l00043"></a>00043   <span class="keyword">protected</span>:
<a name="l00044"></a>00044     <span class="keywordtype">bool</span> i_eq_j_;
<a name="l00045"></a>00045     <span class="keywordtype">int</span> ni_;
<a name="l00046"></a>00046     <span class="keywordtype">int</span> nj_;
<a name="l00047"></a>00047     <span class="keywordtype">int</span> i_;
<a name="l00048"></a>00048     <span class="keywordtype">int</span> j_;
<a name="l00049"></a>00049     <span class="keywordtype">int</span> nij_;
<a name="l00050"></a>00050     <span class="keywordtype">int</span> ij_;
<a name="l00051"></a>00051 
<a name="l00052"></a>00052   <span class="keyword">public</span>:
<a name="l00054"></a>00054     <a class="code" href="classsc_1_1MOPairIter.html#4b5b7f4e6ac37389611bcfb94bd33c55" title="Initialize an iterator for the given MO spaces.">MOPairIter</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space_i, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space_j);
<a name="l00055"></a>00055     <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1MOPairIter.html" title="MOPairIter gives the ordering of orbital pairs.">MOPairIter</a>();
<a name="l00056"></a>00056 
<a name="l00058"></a>00058     <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MOPairIter.html#6b7101ef777805f5a833ee792042e81b" title="Start the iteration.">start</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> first_ij =0) =0;
<a name="l00060"></a>00060     <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MOPairIter.html#5f57a0e1375685f5b1fbaad7d1d57665" title="Move to the next pair.">next</a>() =0;
<a name="l00062"></a>00062     <span class="keyword">virtual</span> <a class="code" href="classsc_1_1MOPairIter.html#7c661c9872c6def1f650ae67bc4f17ec" title="Returns nonzero if the iterator currently hold valid data.">operator int</a>() <span class="keyword">const</span> =0;
<a name="l00063"></a>00063 
<a name="l00065"></a><a class="code" href="classsc_1_1MOPairIter.html#41e564c4234e558b4a60d77deb75899a">00065</a>     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MOPairIter.html#41e564c4234e558b4a60d77deb75899a" title="Returns the number of functions in space i.">ni</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ni_; }
<a name="l00067"></a><a class="code" href="classsc_1_1MOPairIter.html#29507d26a488acc502387a356c55202a">00067</a>     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MOPairIter.html#29507d26a488acc502387a356c55202a" title="Returns the number of functions in space j.">nj</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nj_; }
<a name="l00069"></a><a class="code" href="classsc_1_1MOPairIter.html#482e4295fd1f676e20e7d1afd82c6363">00069</a>     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MOPairIter.html#482e4295fd1f676e20e7d1afd82c6363" title="Returns index i.">i</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> i_; }
<a name="l00071"></a><a class="code" href="classsc_1_1MOPairIter.html#9656caa86a3729b9b07a7920d49063d3">00071</a>     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MOPairIter.html#9656caa86a3729b9b07a7920d49063d3" title="Returns index j.">j</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> j_; }
<a name="l00073"></a><a class="code" href="classsc_1_1MOPairIter.html#6adbcf17a53ff85173370cb36600baf8">00073</a>     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MOPairIter.html#6adbcf17a53ff85173370cb36600baf8" title="Returns the number of pair combinations for this iterator.">nij</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nij_; }
<a name="l00075"></a><a class="code" href="classsc_1_1MOPairIter.html#911b206e0e51fe815ad9c7c865ff29c5">00075</a>     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MOPairIter.html#911b206e0e51fe815ad9c7c865ff29c5" title="Returns the current iteration.">ij</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ij_; }
<a name="l00076"></a>00076 };
<a name="l00077"></a>00077 
<a name="l00078"></a>00078 
<a name="l00081"></a><a class="code" href="classsc_1_1SpatialMOPairIter.html">00081</a> <span class="keyword">class </span><a class="code" href="classsc_1_1SpatialMOPairIter.html" title="SpatialMOPairIter gives the ordering of pairs of spatial orbitals.">SpatialMOPairIter</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1MOPairIter.html" title="MOPairIter gives the ordering of orbital pairs.">MOPairIter</a> {
<a name="l00082"></a>00082 
<a name="l00083"></a>00083 <span class="keyword">public</span>:
<a name="l00085"></a><a class="code" href="classsc_1_1SpatialMOPairIter.html#f8d3d838b661e5e500450572dba2a314">00085</a>   <a class="code" href="classsc_1_1SpatialMOPairIter.html#f8d3d838b661e5e500450572dba2a314" title="Initialize a spatial pair iterator for the given MO spaces.">SpatialMOPairIter</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space_i, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space_j) :
<a name="l00086"></a>00086     <a class="code" href="classsc_1_1MOPairIter.html" title="MOPairIter gives the ordering of orbital pairs.">MOPairIter</a>(space_i,space_j) {};
<a name="l00087"></a>00087   ~<a class="code" href="classsc_1_1SpatialMOPairIter.html" title="SpatialMOPairIter gives the ordering of pairs of spatial orbitals.">SpatialMOPairIter</a>() {};
<a name="l00088"></a>00088 
<a name="l00090"></a>00090   <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter.html#cf9c952212d3b4c0078f4eb1117fcd71" title="Returns the number of functions in alpha-alpha space.">nij_aa</a>() <span class="keyword">const</span> =0;
<a name="l00092"></a>00092   <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter.html#2bf45c9356b17b9ef06eca1c18da76e8" title="Returns the number of functions in alpha-beta space.">nij_ab</a>() <span class="keyword">const</span> =0;
<a name="l00095"></a>00095   <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter.html#7f3920fa917ac73dcd5670f9b6a4a7f4" title="Returns compound index ij for alpha-alpha case.">ij_aa</a>() <span class="keyword">const</span> =0;
<a name="l00097"></a>00097   <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter.html#558808e15a754c0965b36aa736125997" title="Returns compound index ij for alpha-beta case.">ij_ab</a>() <span class="keyword">const</span> =0;
<a name="l00099"></a>00099   <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter.html#6244bd5809945fb83a766bc746401071" title="Returns compound index ij for beta-alpha case.">ij_ba</a>() <span class="keyword">const</span> =0;
<a name="l00100"></a>00100 };
<a name="l00101"></a>00101 
<a name="l00105"></a><a class="code" href="classsc_1_1SpatialMOPairIter__eq.html">00105</a> <span class="keyword">class </span><a class="code" href="classsc_1_1SpatialMOPairIter__eq.html" title="SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs...">SpatialMOPairIter_eq</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1SpatialMOPairIter.html" title="SpatialMOPairIter gives the ordering of pairs of spatial orbitals.">SpatialMOPairIter</a> {
<a name="l00106"></a>00106 
<a name="l00107"></a>00107   <span class="keywordtype">int</span> nij_aa_;
<a name="l00108"></a>00108   <span class="keywordtype">int</span> nij_ab_;
<a name="l00109"></a>00109   <span class="keywordtype">int</span> ij_aa_;
<a name="l00110"></a>00110   <span class="keywordtype">int</span> ij_ab_;
<a name="l00111"></a>00111   <span class="keywordtype">int</span> ji_ab_;
<a name="l00112"></a>00112 
<a name="l00113"></a>00113   <span class="keywordtype">void</span> init_ij(<span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MOPairIter.html#911b206e0e51fe815ad9c7c865ff29c5" title="Returns the current iteration.">ij</a>) {
<a name="l00114"></a>00114 
<a name="l00115"></a>00115     <span class="keywordflow">if</span> (ij&lt;0)
<a name="l00116"></a>00116       <span class="keywordflow">throw</span> std::runtime_error(<span class="stringliteral">"SpatialMOPairIter_eq::start() -- argument ij out of range"</span>);
<a name="l00117"></a>00117 
<a name="l00118"></a>00118     ij_ = 0;
<a name="l00119"></a>00119     <span class="keyword">const</span> <span class="keywordtype">int</span> renorm_ij = ij%nij_;
<a name="l00120"></a>00120 
<a name="l00121"></a>00121     i_ = (int)floor((sqrt(1.0+8.0*renorm_ij) - 1.0)/2.0);
<a name="l00122"></a>00122     <span class="keyword">const</span> <span class="keywordtype">int</span> i_off = i_*(i_+1)/2;
<a name="l00123"></a>00123     j_ = renorm_ij - i_off;
<a name="l00124"></a>00124 
<a name="l00125"></a>00125     ij_ab_ = i_*nj_ + j_;
<a name="l00126"></a>00126     ji_ab_ = j_*ni_ + i_;
<a name="l00127"></a>00127 
<a name="l00128"></a>00128     <span class="keywordflow">if</span> (i_ != 0) {
<a name="l00129"></a>00129       <span class="keyword">const</span> <span class="keywordtype">int</span> i_off = i_*(i_-1)/2;
<a name="l00130"></a>00130       ij_aa_ = i_off + j_;
<a name="l00131"></a>00131       <span class="keywordflow">if</span> (i_ == j_)
<a name="l00132"></a>00132         ij_aa_--;
<a name="l00133"></a>00133     }
<a name="l00134"></a>00134     <span class="keywordflow">else</span> {
<a name="l00135"></a>00135       ij_aa_ = -1;
<a name="l00136"></a>00136     }
<a name="l00137"></a>00137   };
<a name="l00138"></a>00138   
<a name="l00139"></a>00139   <span class="keywordtype">void</span> inc_ij() {
<a name="l00140"></a>00140     ij_++;
<a name="l00141"></a>00141     <span class="keywordflow">if</span> (ij_ab_ == nij_ab_-1) {
<a name="l00142"></a>00142       i_ = 0;
<a name="l00143"></a>00143       j_ = 0;
<a name="l00144"></a>00144       ij_ab_ = 0;
<a name="l00145"></a>00145       ji_ab_ = 0;
<a name="l00146"></a>00146       ij_aa_ = -1;
<a name="l00147"></a>00147     }
<a name="l00148"></a>00148     <span class="keywordflow">else</span> {
<a name="l00149"></a>00149       <span class="keywordflow">if</span> (i_ == j_) {
<a name="l00150"></a>00150         i_++;
<a name="l00151"></a>00151         j_ = 0;
<a name="l00152"></a>00152         ji_ab_ = i_;
<a name="l00153"></a>00153         ij_ab_ = i_*nj_;
<a name="l00154"></a>00154         ij_aa_ += (i_ == j_) ? 0 : 1;
<a name="l00155"></a>00155       }
<a name="l00156"></a>00156       <span class="keywordflow">else</span> {
<a name="l00157"></a>00157         j_++;
<a name="l00158"></a>00158         ji_ab_ += ni_;
<a name="l00159"></a>00159         ij_ab_++;
<a name="l00160"></a>00160         ij_aa_ += (i_ == j_) ? 0 : 1;
<a name="l00161"></a>00161       }
<a name="l00162"></a>00162     }
<a name="l00163"></a>00163   };
<a name="l00164"></a>00164 
<a name="l00165"></a>00165 <span class="keyword">public</span>:
<a name="l00167"></a>00167   <a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#7f2599c66d98b8f73fba1d26939119f3" title="Initialize an iterator for the given MO spaces.">SpatialMOPairIter_eq</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space1);
<a name="l00168"></a>00168   ~<a class="code" href="classsc_1_1SpatialMOPairIter__eq.html" title="SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs...">SpatialMOPairIter_eq</a>();
<a name="l00169"></a>00169 
<a name="l00171"></a><a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#7a7013d33e5be874374337a3ab4c2b9c">00171</a>   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#7a7013d33e5be874374337a3ab4c2b9c" title="Initialize the iterator assuming that iteration will start with pair ij_offset.">start</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> ij_offset=0)
<a name="l00172"></a>00172   {
<a name="l00173"></a>00173     ij_ = 0;
<a name="l00174"></a>00174     init_ij(ij_offset);
<a name="l00175"></a>00175   };
<a name="l00176"></a>00176   
<a name="l00178"></a><a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#2068fe7418176c155b8666557fcb08f9">00178</a>   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#2068fe7418176c155b8666557fcb08f9" title="Move to the next pair.">next</a>() {
<a name="l00179"></a>00179     inc_ij();
<a name="l00180"></a>00180   };
<a name="l00182"></a><a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#1135c6dea79a6b4d458460d1dc5fea31">00182</a>   <a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#1135c6dea79a6b4d458460d1dc5fea31" title="Returns nonzero if the iterator currently hold valid data.">operator int</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (nij_ &gt; ij_);};
<a name="l00183"></a>00183 
<a name="l00185"></a><a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#58710910042f588dd83900b46ee0e181">00185</a>   <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#58710910042f588dd83900b46ee0e181" title="Returns the number of functions in alpha-alpha space.">nij_aa</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nij_aa_; }
<a name="l00187"></a><a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#ec8541e4f5827dc52392384e7e7f6f2d">00187</a>   <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#ec8541e4f5827dc52392384e7e7f6f2d" title="Returns the number of functions in alpha-beta space.">nij_ab</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nij_ab_; }
<a name="l00190"></a><a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#3abc838fc06385784a66e228bcb08348">00190</a>   <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#3abc838fc06385784a66e228bcb08348" title="Returns compound index ij for alpha-alpha case.">ij_aa</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (i_ == j_) ? -1 : ij_aa_; }
<a name="l00192"></a><a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#6431a18bd7a3ec8859c275207004e953">00192</a>   <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#6431a18bd7a3ec8859c275207004e953" title="Returns compound index ij for alpha-beta case.">ij_ab</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ij_ab_; }
<a name="l00194"></a><a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#8c3748ab9a7ef3b6e2ba6222593f50b9">00194</a>   <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter__eq.html#8c3748ab9a7ef3b6e2ba6222593f50b9" title="Returns compound index ij for beta-alpha case.">ij_ba</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ji_ab_; }
<a name="l00195"></a>00195 };
<a name="l00196"></a>00196 
<a name="l00197"></a>00197 
<a name="l00200"></a><a class="code" href="classsc_1_1SpatialMOPairIter__neq.html">00200</a> <span class="keyword">class </span><a class="code" href="classsc_1_1SpatialMOPairIter__neq.html" title="SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different...">SpatialMOPairIter_neq</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1SpatialMOPairIter.html" title="SpatialMOPairIter gives the ordering of pairs of spatial orbitals.">SpatialMOPairIter</a> {
<a name="l00201"></a>00201 
<a name="l00202"></a>00202   <span class="keywordtype">int</span> IJ_;
<a name="l00203"></a>00203 
<a name="l00204"></a>00204   <span class="keywordtype">void</span> init_ij(<span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MOPairIter.html#911b206e0e51fe815ad9c7c865ff29c5" title="Returns the current iteration.">ij</a>) {
<a name="l00205"></a>00205 
<a name="l00206"></a>00206     <span class="keywordflow">if</span> (ij&lt;0)
<a name="l00207"></a>00207       <span class="keywordflow">throw</span> std::runtime_error(<span class="stringliteral">"SpatialMOPairIter_neq::start() -- argument ij out of range"</span>);
<a name="l00208"></a>00208 
<a name="l00209"></a>00209     IJ_ = 0;
<a name="l00210"></a>00210     <span class="keyword">const</span> <span class="keywordtype">int</span> renorm_ij = ij%nij_;
<a name="l00211"></a>00211 
<a name="l00212"></a>00212     i_ = renorm_ij/nj_;
<a name="l00213"></a>00213     j_ = renorm_ij - i_*nj_;
<a name="l00214"></a>00214 
<a name="l00215"></a>00215     IJ_ = i_*nj_ + j_;
<a name="l00216"></a>00216 
<a name="l00217"></a>00217   };
<a name="l00218"></a>00218 
<a name="l00219"></a>00219   <span class="keywordtype">void</span> inc_ij() {
<a name="l00220"></a>00220     ij_++;
<a name="l00221"></a>00221     IJ_++;
<a name="l00222"></a>00222     <span class="keywordflow">if</span> (IJ_ == nij_) {
<a name="l00223"></a>00223       i_ = 0;
<a name="l00224"></a>00224       j_ = 0;
<a name="l00225"></a>00225       IJ_ = 0;
<a name="l00226"></a>00226     }
<a name="l00227"></a>00227     <span class="keywordflow">else</span> {
<a name="l00228"></a>00228       <span class="keywordflow">if</span> (j_ == nj_-1) {
<a name="l00229"></a>00229         i_++;
<a name="l00230"></a>00230         j_ = 0;
<a name="l00231"></a>00231       }
<a name="l00232"></a>00232       <span class="keywordflow">else</span> {
<a name="l00233"></a>00233         j_++;
<a name="l00234"></a>00234       }
<a name="l00235"></a>00235     }
<a name="l00236"></a>00236   };
<a name="l00237"></a>00237 
<a name="l00238"></a>00238 <span class="keyword">public</span>:
<a name="l00240"></a>00240   <a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#b10029a244be57d7ca91dd5b294bcc79" title="Initialize an iterator for the given MO spaces.">SpatialMOPairIter_neq</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space1, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space2);
<a name="l00241"></a>00241   ~<a class="code" href="classsc_1_1SpatialMOPairIter__neq.html" title="SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different...">SpatialMOPairIter_neq</a>();
<a name="l00242"></a>00242 
<a name="l00244"></a><a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#937fea974245530166b98e773d03d5d8">00244</a>   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#937fea974245530166b98e773d03d5d8" title="Initialize the iterator assuming that iteration will start with pair ij_offset.">start</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> ij_offset=0)
<a name="l00245"></a>00245   {
<a name="l00246"></a>00246     ij_ = 0;
<a name="l00247"></a>00247     init_ij(ij_offset);
<a name="l00248"></a>00248   };
<a name="l00249"></a>00249 
<a name="l00251"></a><a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#16d3a9177fd465ea8ed6a9ccf18efa2d">00251</a>   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#16d3a9177fd465ea8ed6a9ccf18efa2d" title="Move to the next pair.">next</a>() {
<a name="l00252"></a>00252     inc_ij();
<a name="l00253"></a>00253   };
<a name="l00255"></a><a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#26e43e4f03d5efecd056923e352a4736">00255</a>   <a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#26e43e4f03d5efecd056923e352a4736" title="Returns nonzero if the iterator currently hold valid data.">operator int</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (nij_ &gt; ij_);};
<a name="l00256"></a>00256 
<a name="l00258"></a><a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#47afe8d9e6a44159672e5eee3b2f6234">00258</a>   <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#47afe8d9e6a44159672e5eee3b2f6234" title="Returns the number of functions in alpha-alpha space.">nij_aa</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nij_; }
<a name="l00260"></a><a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#1e8e37a2b58282772ae02d7691f43f61">00260</a>   <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#1e8e37a2b58282772ae02d7691f43f61" title="Returns the number of functions in alpha-beta space.">nij_ab</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nij_; }
<a name="l00262"></a><a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#7ecb3e2c376d96d9b3b6dcab5702cdb4">00262</a>   <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#7ecb3e2c376d96d9b3b6dcab5702cdb4" title="Returns compound index ij for alpha-alpha case.">ij_aa</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> IJ_; }
<a name="l00264"></a><a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#60f6a3589fa20c79820627a88db7278b">00264</a>   <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#60f6a3589fa20c79820627a88db7278b" title="Returns compound index ij for alpha-beta case.">ij_ab</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> IJ_; }
<a name="l00266"></a><a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#3177bc04c1fac99638e831aeea2a1a13">00266</a>   <span class="keywordtype">int</span> <a class="code" href="classsc_1_1SpatialMOPairIter__neq.html#3177bc04c1fac99638e831aeea2a1a13" title="Returns compound index ij for beta-alpha case.">ij_ba</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> IJ_; }
<a name="l00267"></a>00267 };
<a name="l00268"></a>00268 
<a name="l00269"></a>00269 
<a name="l00272"></a><a class="code" href="classsc_1_1MOPairIterFactory.html">00272</a> <span class="keyword">class </span><a class="code" href="classsc_1_1MOPairIterFactory.html" title="This class produces MOPairIter objects.">MOPairIterFactory</a> {
<a name="l00273"></a>00273 
<a name="l00274"></a>00274 <span class="keyword">public</span>:
<a name="l00275"></a>00275   <a class="code" href="classsc_1_1MOPairIterFactory.html" title="This class produces MOPairIter objects.">MOPairIterFactory</a>() {}
<a name="l00276"></a>00276   ~<a class="code" href="classsc_1_1MOPairIterFactory.html" title="This class produces MOPairIter objects.">MOPairIterFactory</a>() {}
<a name="l00277"></a>00277 
<a name="l00279"></a>00279   <a class="code" href="classsc_1_1Ref.html" title="A template class that maintains references counts.">Ref&lt;SpatialMOPairIter&gt;</a> <a class="code" href="classsc_1_1MOPairIterFactory.html#84de80d02820dfc5f4daf06403f978a8" title="Constructs an appropriate MOPairIter object.">mopairiter</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space1, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space2);
<a name="l00281"></a>00281   <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> <a class="code" href="classsc_1_1MOPairIterFactory.html#acad7e7f4df04d709bb2916f4763b80e" title="Constructs an appropriate RefSCDimension object for same-spin pair.">scdim_aa</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space1, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space2);
<a name="l00283"></a>00283   <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> <a class="code" href="classsc_1_1MOPairIterFactory.html#1c980b72b9bd187ad7e8ff510c9c5707" title="Constructs an appropriate RefSCDimension object for different-spin pair.">scdim_ab</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space1, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; space2);
<a name="l00284"></a>00284 };
<a name="l00285"></a>00285 
<a name="l00286"></a>00286 }
<a name="l00287"></a>00287   
<a name="l00288"></a>00288 <span class="preprocessor">#endif</span>
<a name="l00289"></a>00289 <span class="preprocessor"></span>
<a name="l00290"></a>00290 <span class="comment">// Local Variables:</span>
<a name="l00291"></a>00291 <span class="comment">// mode: c++</span>
<a name="l00292"></a>00292 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00293"></a>00293 <span class="comment">// End:</span>
</pre></div></div>
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