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<hr><h1>intv3.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// intv3.h</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1996 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="comment">// these provide integrals using the libintv2 routines</font>
00029
00030 <font class="preprocessor">#ifndef _chemistry_qc_intv3_intv3_h</font>
00031 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_intv3_intv3_h</font>
00032 <font class="preprocessor"></font>
00033 <font class="preprocessor">#include <chemistry/qc/basis/integral.h></font>
00034
00035 <font class="keyword">namespace </font>sc {
00036
00037 <font class="keyword">class </font>SphericalTransformV3;
00038 <font class="keyword">class </font>ISphericalTransformV3;
00039
<a name="l00041"></a><a class="code" href="class_sc__IntegralV3.html">00041</a> <font class="keyword">class </font>IntegralV3 : <font class="keyword">public</font> Integral {
00042 <font class="keyword">private</font>:
00043 <font class="keywordtype">int</font> maxl_;
00044 SphericalTransformV3 ***st_;
00045 ISphericalTransformV3 ***ist_;
00046
00047 <font class="keywordtype">void</font> free_transforms();
00048 <font class="keywordtype">void</font> initialize_transforms();
00049 <font class="keyword">public</font>:
00050 IntegralV3(<font class="keyword">const</font> Ref<GaussianBasisSet> &b1=0,
00051 <font class="keyword">const</font> Ref<GaussianBasisSet> &b2=0,
00052 <font class="keyword">const</font> Ref<GaussianBasisSet> &b3=0,
00053 <font class="keyword">const</font> Ref<GaussianBasisSet> &b4=0);
00054 IntegralV3(StateIn&);
00055 IntegralV3(<font class="keyword">const</font> Ref<KeyVal>&);
00056 ~IntegralV3();
00057
00058 <font class="keywordtype">void</font> <a class="code" href="class_sc__IntegralV3.html#a4">save_data_state</a>(StateOut&);
00059
00060 CartesianIter * <a class="code" href="class_sc__IntegralV3.html#a5">new_cartesian_iter</a>(<font class="keywordtype">int</font>);
00061 RedundantCartesianIter * <a class="code" href="class_sc__IntegralV3.html#a6">new_redundant_cartesian_iter</a>(<font class="keywordtype">int</font>);
00062 RedundantCartesianSubIter * <a class="code" href="class_sc__IntegralV3.html#a7">new_redundant_cartesian_sub_iter</a>(<font class="keywordtype">int</font>);
00063 SphericalTransformIter * <a class="code" href="class_sc__IntegralV3.html#a8">new_spherical_transform_iter</a>(<font class="keywordtype">int</font> l,
00064 <font class="keywordtype">int</font> inv=0,
00065 <font class="keywordtype">int</font> subl=-1);
00066 <font class="keyword">const</font> SphericalTransform * <a class="code" href="class_sc__IntegralV3.html#a9">spherical_transform</a>(<font class="keywordtype">int</font> l,
00067 <font class="keywordtype">int</font> inv=0, <font class="keywordtype">int</font> subl=-1);
00068
00069 Ref<OneBodyInt> <a class="code" href="class_sc__IntegralV3.html#a10">overlap</a>();
00070
00071 Ref<OneBodyInt> <a class="code" href="class_sc__IntegralV3.html#a11">kinetic</a>();
00072
00073 Ref<OneBodyInt> <a class="code" href="class_sc__IntegralV3.html#a12">point_charge</a>(<font class="keyword">const</font> Ref<PointChargeData>& =0);
00074
00075 Ref<OneBodyInt> <a class="code" href="class_sc__IntegralV3.html#a13">nuclear</a>();
00076
00077 Ref<OneBodyInt> <a class="code" href="class_sc__IntegralV3.html#a14">hcore</a>();
00078
00079 Ref<OneBodyInt> <a class="code" href="class_sc__IntegralV3.html#a15">efield_dot_vector</a>(<font class="keyword">const</font> Ref<EfieldDotVectorData>& =0);
00080
00081 Ref<OneBodyInt> <a class="code" href="class_sc__IntegralV3.html#a16">dipole</a>(<font class="keyword">const</font> Ref<DipoleData>& =0);
00082
00083 Ref<OneBodyDerivInt> <a class="code" href="class_sc__IntegralV3.html#a17">overlap_deriv</a>();
00084
00085 Ref<OneBodyDerivInt> <a class="code" href="class_sc__IntegralV3.html#a18">kinetic_deriv</a>();
00086
00087 Ref<OneBodyDerivInt> <a class="code" href="class_sc__IntegralV3.html#a19">nuclear_deriv</a>();
00088
00089 Ref<OneBodyDerivInt> <a class="code" href="class_sc__IntegralV3.html#a20">hcore_deriv</a>();
00090
00091 Ref<TwoBodyInt> <a class="code" href="class_sc__IntegralV3.html#a21">electron_repulsion</a>();
00092
00093 Ref<TwoBodyDerivInt> <a class="code" href="class_sc__IntegralV3.html#a22">electron_repulsion_deriv</a>();
00094
00095 <font class="keywordtype">void</font> <a class="code" href="class_sc__IntegralV3.html#a23">set_basis</a>(<font class="keyword">const</font> Ref<GaussianBasisSet> &b1,
00096 <font class="keyword">const</font> Ref<GaussianBasisSet> &b2 = 0,
00097 <font class="keyword">const</font> Ref<GaussianBasisSet> &b3 = 0,
00098 <font class="keyword">const</font> Ref<GaussianBasisSet> &b4 = 0);
00099 };
00100
00101 }
00102
00103 <font class="preprocessor">#endif</font>
00104 <font class="preprocessor"></font>
00105 <font class="comment">// Local Variables:</font>
00106 <font class="comment">// mode: c++</font>
00107 <font class="comment">// c-file-style: "CLJ"</font>
00108 <font class="comment">// End:</font>
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