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<h1>obintv3.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">// obintv3.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</span>
<a name="l00005"></a>00005 <span class="comment">//</span>
<a name="l00006"></a>00006 <span class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></span>
<a name="l00007"></a>00007 <span class="comment">// Maintainer: LPS</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_intv3_obintv3_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_intv3_obintv3_h</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span>
<a name="l00031"></a>00031 <span class="preprocessor">#include <chemistry/qc/basis/obint.h></span>
<a name="l00032"></a>00032 <span class="preprocessor">#include <chemistry/qc/intv3/int1e.h></span>
<a name="l00033"></a>00033
<a name="l00034"></a>00034 <span class="keyword">namespace </span>sc {
<a name="l00035"></a>00035
<a name="l00036"></a>00036 <span class="comment">// /////////////////////////////////////////////////////////////////////////</span>
<a name="l00037"></a>00037
<a name="l00041"></a><a class="code" href="classsc_1_1OneBodyIntV3.html">00041</a> <span class="keyword">class </span><a class="code" href="classsc_1_1OneBodyIntV3.html" title="This implements most one body integrals in the IntV3 library.">OneBodyIntV3</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> {
<a name="l00042"></a>00042 <span class="keyword">protected</span>:
<a name="l00043"></a>00043 <a class="code" href="classsc_1_1Ref.html">Ref<Int1eV3></a> int1ev3_;
<a name="l00044"></a>00044 <span class="keyword">typedef</span> void (<a class="code" href="classsc_1_1Int1eV3.html" title="Int1eV3 is a class wrapper for the one body part of the C language IntV3 library...">Int1eV3</a>::*IntegralFunction)(int,int);
<a name="l00045"></a>00045 IntegralFunction intfunc_;
<a name="l00046"></a>00046 <span class="keyword">public</span>:
<a name="l00047"></a>00047 <a class="code" href="classsc_1_1OneBodyIntV3.html" title="This implements most one body integrals in the IntV3 library.">OneBodyIntV3</a>(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a>*,
<a name="l00048"></a>00048 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00049"></a>00049 IntegralFunction);
<a name="l00050"></a>00050 ~<a class="code" href="classsc_1_1OneBodyIntV3.html" title="This implements most one body integrals in the IntV3 library.">OneBodyIntV3</a>();
<a name="l00051"></a>00051 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyIntV3.html#104704c8a9bae1149a9f935ee394a3d6" title="Computes the integrals between basis functions in the given shell pair.">compute_shell</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00052"></a>00052 <span class="keywordtype">bool</span> <a class="code" href="classsc_1_1OneBodyIntV3.html#03c32cfd994d66fa7e45446c5328df8d" title="Return true if the clone member can be called.">cloneable</a>();
<a name="l00053"></a>00053 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a> <a class="code" href="classsc_1_1OneBodyIntV3.html#1070a2b8576db7f0fc0fc0de051095ea" title="Returns a clone of this.">clone</a>();
<a name="l00054"></a>00054 };
<a name="l00055"></a>00055
<a name="l00056"></a>00056 <span class="keyword">class </span>PointChargeIntV3 : <span class="keyword">public</span> <a class="code" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a>
<a name="l00057"></a>00057 {
<a name="l00058"></a>00058 <span class="keyword">protected</span>:
<a name="l00059"></a>00059 <a class="code" href="classsc_1_1Ref.html">Ref<Int1eV3></a> int1ev3_;
<a name="l00060"></a>00060 <a class="code" href="classsc_1_1Ref.html">Ref<PointChargeData></a> data_;
<a name="l00061"></a>00061 <span class="keyword">public</span>:
<a name="l00062"></a>00062 PointChargeIntV3(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a>*,
<a name="l00063"></a>00063 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00064"></a>00064 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00065"></a>00065 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<PointChargeData></a>&);
<a name="l00066"></a>00066 ~PointChargeIntV3();
<a name="l00067"></a>00067 <span class="keywordtype">void</span> compute_shell(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00068"></a>00068 };
<a name="l00069"></a>00069
<a name="l00070"></a>00070 <span class="keyword">class </span>EfieldDotVectorIntV3: <span class="keyword">public</span> OneBodyInt
<a name="l00071"></a>00071 {
<a name="l00072"></a>00072 <span class="keyword">protected</span>:
<a name="l00073"></a>00073 Ref<Int1eV3> int1ev3_;
<a name="l00074"></a>00074 Ref<EfieldDotVectorData> data_;
<a name="l00075"></a>00075 <span class="keyword">public</span>:
<a name="l00076"></a>00076 EfieldDotVectorIntV3(Integral*,
<a name="l00077"></a>00077 <span class="keyword">const</span> Ref<GaussianBasisSet>&,
<a name="l00078"></a>00078 <span class="keyword">const</span> Ref<GaussianBasisSet>&,
<a name="l00079"></a>00079 <span class="keyword">const</span> Ref<EfieldDotVectorData>&);
<a name="l00080"></a>00080 ~EfieldDotVectorIntV3();
<a name="l00081"></a>00081 <span class="keywordtype">void</span> compute_shell(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00082"></a>00082 };
<a name="l00083"></a>00083
<a name="l00084"></a>00084 <span class="keyword">class </span>DipoleIntV3: <span class="keyword">public</span> OneBodyInt
<a name="l00085"></a>00085 {
<a name="l00086"></a>00086 <span class="keyword">protected</span>:
<a name="l00087"></a>00087 Ref<Int1eV3> int1ev3_;
<a name="l00088"></a>00088 Ref<DipoleData> data_;
<a name="l00089"></a>00089 <span class="keyword">public</span>:
<a name="l00090"></a>00090 DipoleIntV3(Integral*,
<a name="l00091"></a>00091 <span class="keyword">const</span> Ref<GaussianBasisSet>&,
<a name="l00092"></a>00092 <span class="keyword">const</span> Ref<GaussianBasisSet>&,
<a name="l00093"></a>00093 <span class="keyword">const</span> Ref<DipoleData>&);
<a name="l00094"></a>00094 ~DipoleIntV3();
<a name="l00095"></a>00095 <span class="keywordtype">void</span> compute_shell(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00096"></a>00096 };
<a name="l00097"></a>00097
<a name="l00098"></a>00098 <span class="comment">// /////////////////////////////////////////////////////////////////////////</span>
<a name="l00099"></a>00099
<a name="l00103"></a><a class="code" href="classsc_1_1OneBodyDerivIntV3.html">00103</a> <span class="keyword">class </span><a class="code" href="classsc_1_1OneBodyDerivIntV3.html" title="This implements one body derivative integrals in the IntV3 library.">OneBodyDerivIntV3</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1OneBodyDerivInt.html" title="OneBodyDerivInt is an abstract base class for objects that compute one body derivative...">OneBodyDerivInt</a> {
<a name="l00104"></a>00104 <span class="keyword">protected</span>:
<a name="l00105"></a>00105 <a class="code" href="classsc_1_1Ref.html">Ref<Int1eV3></a> int1ev3_;
<a name="l00106"></a>00106 <span class="keyword">typedef</span> void (<a class="code" href="classsc_1_1Int1eV3.html" title="Int1eV3 is a class wrapper for the one body part of the C language IntV3 library...">Int1eV3</a>::*IntegralFunction)(int,int,int,int);
<a name="l00107"></a>00107 IntegralFunction intfunc_;
<a name="l00108"></a>00108 <span class="keyword">public</span>:
<a name="l00109"></a>00109 <a class="code" href="classsc_1_1OneBodyDerivIntV3.html" title="This implements one body derivative integrals in the IntV3 library.">OneBodyDerivIntV3</a>(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a>*,
<a name="l00110"></a>00110 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00111"></a>00111 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00112"></a>00112 IntegralFunction);
<a name="l00113"></a>00113 ~<a class="code" href="classsc_1_1OneBodyDerivIntV3.html" title="This implements one body derivative integrals in the IntV3 library.">OneBodyDerivIntV3</a>();
<a name="l00114"></a>00114 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyDerivIntV3.html#224fab238411e2a496598f72706a76c3" title="Compute the derivative integrals and place the result in the buffer returned by buffer()...">compute_shell</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<a class="code" href="classsc_1_1DerivCenters.html" title="DerivCenters keeps track the centers that derivatives are taken with respect to.">DerivCenters</a>&);
<a name="l00115"></a>00115 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyDerivIntV3.html#224fab238411e2a496598f72706a76c3" title="Compute the derivative integrals and place the result in the buffer returned by buffer()...">compute_shell</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00116"></a>00116 };
<a name="l00117"></a>00117
<a name="l00118"></a>00118 }
<a name="l00119"></a>00119
<a name="l00120"></a>00120 <span class="preprocessor">#endif</span>
<a name="l00121"></a>00121 <span class="preprocessor"></span>
<a name="l00122"></a>00122 <span class="comment">// Local Variables:</span>
<a name="l00123"></a>00123 <span class="comment">// mode: c++</span>
<a name="l00124"></a>00124 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00125"></a>00125 <span class="comment">// End:</span>
</pre></div></div>
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