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<hr><h1>sobasis.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// sobasis.h --- definition of the Integral class</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1998 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></font>
00007 <font class="comment">// Maintainer: LPS</font>
00008 <font class="comment">//</font>
00009 <font class="comment">// This file is part of the SC Toolkit.</font>
00010 <font class="comment">//</font>
00011 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00012 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00013 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00014 <font class="comment">// any later version.</font>
00015 <font class="comment">//</font>
00016 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00017 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00018 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</font>
00019 <font class="comment">// GNU Library General Public License for more details.</font>
00020 <font class="comment">//</font>
00021 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00022 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</font>
00023 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00024 <font class="comment">//</font>
00025 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00026 <font class="comment">//</font>
00027
00028 <font class="preprocessor">#ifndef _chemistry_qc_basis_sobasis_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_basis_sobasis_h</font>
00030 <font class="preprocessor"></font>
00031 <font class="preprocessor">#ifdef __GNUC__</font>
00032 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00034 <font class="preprocessor"></font>
00035 <font class="preprocessor">#include <chemistry/qc/basis/basis.h></font>
00036
00037 <font class="keyword">namespace </font>sc {
00038
<a name="l00041"></a><a class="code" href="class_sc__SOTransformFunction.html">00041</a> <font class="keyword">class </font>SOTransformFunction {
00042 <font class="keyword">public</font>:
<a name="l00044"></a><a class="code" href="class_sc__SOTransformFunction.html#m0">00044</a> <font class="keywordtype">double</font> coef;
<a name="l00046"></a><a class="code" href="class_sc__SOTransformFunction.html#m1">00046</a> <font class="keywordtype">int</font> aofunc;
<a name="l00048"></a><a class="code" href="class_sc__SOTransformFunction.html#m2">00048</a> <font class="keywordtype">int</font> sofunc;
<a name="l00050"></a><a class="code" href="class_sc__SOTransformFunction.html#m3">00050</a> <font class="keywordtype">int</font> irrep;
00051 };
00052
<a name="l00056"></a><a class="code" href="class_sc__SOTransformShell.html">00056</a> <font class="keyword">class </font>SOTransformShell {
00057 <font class="keyword">public</font>:
<a name="l00059"></a><a class="code" href="class_sc__SOTransformShell.html#m0">00059</a> <font class="keywordtype">int</font> aoshell;
<a name="l00061"></a><a class="code" href="class_sc__SOTransformShell.html#m1">00061</a> <font class="keywordtype">int</font> nfunc;
<a name="l00063"></a><a class="code" href="class_sc__SOTransformShell.html#m2">00063</a> SOTransformFunction *func;
00064 SOTransformShell();
00065 ~SOTransformShell();
00067 <font class="keywordtype">void</font> <a class="code" href="class_sc__SOTransformShell.html#a2">add_func</a>(<font class="keywordtype">int</font> irrep, <font class="keywordtype">double</font> coef, <font class="keywordtype">int</font> aofunc, <font class="keywordtype">int</font> sofunc);
00068 };
00069
<a name="l00073"></a><a class="code" href="class_sc__SOTransform.html">00073</a> <font class="keyword">class </font>SOTransform {
00074 <font class="keyword">public</font>:
00075 <font class="keywordtype">int</font> naoshell_allocated;
<a name="l00077"></a><a class="code" href="class_sc__SOTransform.html#m1">00077</a> <font class="keywordtype">int</font> naoshell;
<a name="l00079"></a><a class="code" href="class_sc__SOTransform.html#m2">00079</a> SOTransformShell *aoshell;
00080 SOTransform();
00081 ~SOTransform();
00082 <font class="keywordtype">void</font> set_naoshell(<font class="keywordtype">int</font> n);
00084 <font class="keywordtype">void</font> <a class="code" href="class_sc__SOTransform.html#a3">add_transform</a>(<font class="keywordtype">int</font> aoshell, <font class="keywordtype">int</font> irrep,
00085 <font class="keywordtype">double</font> coef, <font class="keywordtype">int</font> aofunc, <font class="keywordtype">int</font> sofunc);
00086 };
00087
<a name="l00090"></a><a class="code" href="class_sc__SOBasis.html">00090</a> <font class="keyword">class </font>SOBasis : <font class="keyword">public</font> RefCount {
00091 <font class="keyword">protected</font>:
00092 Ref<GaussianBasisSet> basis_;
00093 <font class="keywordtype">int</font> nshell_;
00094 <font class="keywordtype">int</font> nirrep_;
00095 <font class="keywordtype">int</font> *ncomp_;
00096 <font class="keywordtype">int</font> **nfunc_;
00097 <font class="keywordtype">int</font> *naofunc_;
00098 <font class="keywordtype">int</font> **funcoff_;
00099
00100 <font class="keywordtype">int</font> *nfunc_in_irrep_;
00101 <font class="keywordtype">int</font> *func_;
00102 <font class="keywordtype">int</font> *irrep_;
00103 <font class="keywordtype">int</font> *func_within_irrep_;
00104
00105 SOTransform *trans_;
00106
00107 <font class="keyword">public</font>:
00109 <a class="code" href="class_sc__SOBasis.html#a0">SOBasis</a>(<font class="keyword">const</font> Ref<GaussianBasisSet> &, <font class="keyword">const</font> Ref<Integral>&);
00110 ~SOBasis();
00111
<a name="l00113"></a><a class="code" href="class_sc__SOBasis.html#a2">00113</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a2">nshell</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nshell_; }
<a name="l00115"></a><a class="code" href="class_sc__SOBasis.html#a3">00115</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a3">nirrep</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nirrep_; }
00116 <font class="keywordtype">int</font> ncomponent(<font class="keywordtype">int</font> iirrep)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> ncomp_[iirrep]; }
<a name="l00118"></a><a class="code" href="class_sc__SOBasis.html#a5">00118</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a5">nfunction_in_irrep</a>(<font class="keywordtype">int</font> irrep)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nfunc_in_irrep_[irrep]; }
00120 <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a6">function_offset_for_irrep</a>(<font class="keywordtype">int</font> irrep) <font class="keyword">const</font>;
00122 <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a7">nfunction</a>(<font class="keywordtype">int</font> ishell) <font class="keyword">const</font>;
<a name="l00125"></a><a class="code" href="class_sc__SOBasis.html#a8">00125</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a8">naofunction</a>(<font class="keywordtype">int</font> ishell)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> naofunc_[ishell]; }
00127 <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a7">nfunction</a>(<font class="keywordtype">int</font> ishell, <font class="keywordtype">int</font> iirrep) <font class="keyword">const</font>;
00130 <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a10">max_nfunction_in_shell</a>() <font class="keyword">const</font>;
00134 <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a11">function_offset_within_shell</a>(<font class="keywordtype">int</font> ishell, <font class="keywordtype">int</font> iirrep) <font class="keyword">const</font>;
00135
00138 <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a12">function</a>(<font class="keywordtype">int</font> ishell);
00139
00141 <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a13">irrep</a>(<font class="keywordtype">int</font> ishell, <font class="keywordtype">int</font> ifunc) <font class="keyword">const</font>;
00143 <font class="keywordtype">int</font> <a class="code" href="class_sc__SOBasis.html#a14">function_within_irrep</a>(<font class="keywordtype">int</font> ishell, <font class="keywordtype">int</font> ifunc) <font class="keyword">const</font>;
00144
<a name="l00146"></a><a class="code" href="class_sc__SOBasis.html#a15">00146</a> <font class="keyword">const</font> SOTransform &<a class="code" href="class_sc__SOBasis.html#a15">trans</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> trans_[i]; }
00147
00148 <font class="keywordtype">void</font> print(std::ostream &o=ExEnv::out0()) <font class="keyword">const</font>;
00149 };
00150
00151
00152 <font class="keyword">inline</font> <font class="keywordtype">int</font>
<a name="l00153"></a><a class="code" href="class_sc__SOBasis.html#a12">00153</a> SOBasis::function(<font class="keywordtype">int</font> ishell)<font class="keyword"></font>
00154 <font class="keyword"></font>{
00155 <font class="keywordflow">return</font> func_[ishell];
00156 }
00157
00158 <font class="keyword">inline</font> <font class="keywordtype">int</font>
<a name="l00159"></a><a class="code" href="class_sc__SOBasis.html#a13">00159</a> SOBasis::irrep(<font class="keywordtype">int</font> ishell, <font class="keywordtype">int</font> ifunc)<font class="keyword"> const</font>
00160 <font class="keyword"></font>{
00161 <font class="keywordflow">return</font> irrep_[func_[ishell]+ifunc];
00162 }
00163
00164 <font class="keyword">inline</font> <font class="keywordtype">int</font>
<a name="l00165"></a><a class="code" href="class_sc__SOBasis.html#a6">00165</a> SOBasis::function_offset_for_irrep(<font class="keywordtype">int</font> irrep)<font class="keyword"> const</font>
00166 <font class="keyword"></font>{
00167 <font class="keywordtype">int</font> r = 0;
00168 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> i=0; i<irrep; i++) {
00169 r += nfunc_in_irrep_[i];
00170 }
00171 <font class="keywordflow">return</font> r;
00172 }
00173
00174 <font class="keyword">inline</font> <font class="keywordtype">int</font>
<a name="l00175"></a><a class="code" href="class_sc__SOBasis.html#a14">00175</a> SOBasis::function_within_irrep(<font class="keywordtype">int</font> ishell, <font class="keywordtype">int</font> ifunc)<font class="keyword"> const</font>
00176 <font class="keyword"></font>{
00177 <font class="keywordflow">return</font> func_within_irrep_[func_[ishell]+ifunc];
00178 }
00179
00180 <font class="keyword">inline</font> <font class="keywordtype">int</font>
<a name="l00181"></a><a class="code" href="class_sc__SOBasis.html#a9">00181</a> SOBasis::nfunction(<font class="keywordtype">int</font> ishell, <font class="keywordtype">int</font> iirrep)<font class="keyword"> const</font>
00182 <font class="keyword"></font>{
00183 <font class="keywordflow">return</font> nfunc_[ishell][iirrep];
00184 }
00185
00186 <font class="keyword">inline</font> <font class="keywordtype">int</font>
<a name="l00187"></a><a class="code" href="class_sc__SOBasis.html#a11">00187</a> SOBasis::function_offset_within_shell(<font class="keywordtype">int</font> ishell, <font class="keywordtype">int</font> iirrep)<font class="keyword"> const</font>
00188 <font class="keyword"></font>{
00189 <font class="keywordflow">return</font> funcoff_[ishell][iirrep];
00190 }
00191
00192 }
00193
00194 <font class="preprocessor">#endif</font>
00195 <font class="preprocessor"></font>
00196 <font class="comment">// Local Variables:</font>
00197 <font class="comment">// mode: c++</font>
00198 <font class="comment">// c-file-style: "CLJ"</font>
00199 <font class="comment">// End:</font>
</div></pre><hr>
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