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<h1>intv3.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">// intv3.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="comment">// these provide integrals using the libintv2 routines</span>
<a name="l00029"></a>00029
<a name="l00030"></a>00030 <span class="preprocessor">#ifndef _chemistry_qc_intv3_intv3_h</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_intv3_intv3_h</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span>
<a name="l00033"></a>00033 <span class="preprocessor">#include <chemistry/qc/basis/integral.h></span>
<a name="l00034"></a>00034
<a name="l00035"></a>00035 <span class="keyword">namespace </span>sc {
<a name="l00036"></a>00036
<a name="l00037"></a>00037 <span class="keyword">class </span>SphericalTransformV3;
<a name="l00038"></a>00038 <span class="keyword">class </span>ISphericalTransformV3;
<a name="l00039"></a>00039
<a name="l00041"></a><a class="code" href="classsc_1_1IntegralV3.html">00041</a> <span class="keyword">class </span><a class="code" href="classsc_1_1IntegralV3.html" title="IntegralV3 computes integrals between Gaussian basis functions.">IntegralV3</a> : <span class="keyword">public</span> <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="l00042"></a>00042 <span class="keyword">private</span>:
<a name="l00043"></a>00043 <span class="keywordtype">int</span> maxl_;
<a name="l00044"></a>00044 SphericalTransformV3 ***st_;
<a name="l00045"></a>00045 ISphericalTransformV3 ***ist_;
<a name="l00046"></a>00046
<a name="l00047"></a>00047 <span class="keywordtype">void</span> free_transforms();
<a name="l00048"></a>00048 <span class="keywordtype">void</span> initialize_transforms();
<a name="l00049"></a>00049 <span class="keyword">public</span>:
<a name="l00050"></a>00050 <a class="code" href="classsc_1_1IntegralV3.html" title="IntegralV3 computes integrals between Gaussian basis functions.">IntegralV3</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b1=0,
<a name="l00051"></a>00051 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b2=0,
<a name="l00052"></a>00052 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b3=0,
<a name="l00053"></a>00053 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b4=0);
<a name="l00054"></a>00054 <a class="code" href="classsc_1_1IntegralV3.html" title="IntegralV3 computes integrals between Gaussian basis functions.">IntegralV3</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00055"></a>00055 <a class="code" href="classsc_1_1IntegralV3.html" title="IntegralV3 computes integrals between Gaussian basis functions.">IntegralV3</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00056"></a>00056 ~<a class="code" href="classsc_1_1IntegralV3.html" title="IntegralV3 computes integrals between Gaussian basis functions.">IntegralV3</a>();
<a name="l00057"></a>00057
<a name="l00058"></a>00058 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1IntegralV3.html#4de49f987e4221a6164ff70848b3f6f7" title="Save the base classes (with save_data_state) and the members in the same order that...">save_data_state</a>(<a class="code" href="classsc_1_1StateOut.html" title="Serializes objects that derive from SavableState.">StateOut</a>&);
<a name="l00059"></a>00059
<a name="l00060"></a>00060 <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 class="code" href="classsc_1_1IntegralV3.html#5bfcb4aeebca7513ce4d2964738843a6" title="Clones the given Integral factory. The new factory may need to have set_basis and...">clone</a>();
<a name="l00061"></a>00061
<a name="l00062"></a>00062 <a class="code" href="classsc_1_1CartesianIter.html" title="CartesianIter gives the ordering of the Cartesian functions within a shell for the...">CartesianIter</a> * <a class="code" href="classsc_1_1IntegralV3.html#ef50efb990efe32bed9cea4b1bd80d5c" title="Return a CartesianIter object.">new_cartesian_iter</a>(<span class="keywordtype">int</span>);
<a name="l00063"></a>00063 <a class="code" href="classsc_1_1RedundantCartesianIter.html" title="RedundantCartesianIter objects loop through all possible combinations of a given...">RedundantCartesianIter</a> * <a class="code" href="classsc_1_1IntegralV3.html#ad62b1f546a5e360d63231745d00cbaf" title="Return a RedundantCartesianIter object.">new_redundant_cartesian_iter</a>(<span class="keywordtype">int</span>);
<a name="l00064"></a>00064 <a class="code" href="classsc_1_1RedundantCartesianSubIter.html" title="Like RedundantCartesianIter, except a, b, and c are fixed to a given value.">RedundantCartesianSubIter</a> * <a class="code" href="classsc_1_1IntegralV3.html#9099e2b4a03888cb482d9107b6d69a64" title="Return a RedundantCartesianSubIter object.">new_redundant_cartesian_sub_iter</a>(<span class="keywordtype">int</span>);
<a name="l00065"></a>00065 <a class="code" href="classsc_1_1SphericalTransformIter.html" title="This iterates through the components of a SphericalTransform.">SphericalTransformIter</a> * <a class="code" href="classsc_1_1IntegralV3.html#bf56054f9d13b4fccb97eeed3db2f45c" title="Return a SphericalTransformIter object.">new_spherical_transform_iter</a>(<span class="keywordtype">int</span> l,
<a name="l00066"></a>00066 <span class="keywordtype">int</span> inv=0,
<a name="l00067"></a>00067 <span class="keywordtype">int</span> subl=-1);
<a name="l00068"></a>00068 <span class="keyword">const</span> <a class="code" href="classsc_1_1SphericalTransform.html" title="This is a base class for a container for a sparse Cartesian to solid harmonic basis...">SphericalTransform</a> * <a class="code" href="classsc_1_1IntegralV3.html#8b175905dde489cd7070624c0851fad9" title="Return a SphericalTransform object.">spherical_transform</a>(<span class="keywordtype">int</span> l,
<a name="l00069"></a>00069 <span class="keywordtype">int</span> inv=0, <span class="keywordtype">int</span> subl=-1);
<a name="l00070"></a>00070
<a name="l00071"></a>00071 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a> <a class="code" href="classsc_1_1IntegralV3.html#30c9159df1eaabe62298d92bd589c071" title="Return a OneBodyInt that computes the overlap.">overlap</a>();
<a name="l00072"></a>00072
<a name="l00073"></a>00073 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a> <a class="code" href="classsc_1_1IntegralV3.html#ca7e40432ebb326a327ddc179ca4bba2" title="Return a OneBodyInt that computes the kinetic energy.">kinetic</a>();
<a name="l00074"></a>00074
<a name="l00075"></a>00075 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a> <a class="code" href="classsc_1_1IntegralV3.html#c9fa285cdb7b740547b45485f9528226" title="Return a OneBodyInt that computes the integrals for interactions with point charges...">point_charge</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<PointChargeData></a>& =0);
<a name="l00076"></a>00076
<a name="l00077"></a>00077 <a class="code" href="classsc_1_1Ref.html" title="A template class that maintains references counts.">Ref<OneBodyOneCenterInt></a> <a class="code" href="classsc_1_1IntegralV3.html#abca95f016b57f8771323949f20a5500" title="Return a OneBodyInt that computes the integrals for interactions with point charges...">point_charge1</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<PointChargeData></a>&);
<a name="l00078"></a>00078
<a name="l00079"></a>00079 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a> <a class="code" href="classsc_1_1IntegralV3.html#f6b5562bbbe84dc3437a97550d764c0b" title="Return a OneBodyInt that computes the nuclear repulsion integrals.">nuclear</a>();
<a name="l00080"></a>00080
<a name="l00081"></a>00081 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a> <a class="code" href="classsc_1_1IntegralV3.html#262f0519500a1fd3375dc9074bc665a1" title="Return a OneBodyInt that computes the core Hamiltonian integrals.">hcore</a>();
<a name="l00082"></a>00082
<a name="l00083"></a>00083 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a> <a class="code" href="classsc_1_1IntegralV3.html#46ac9740a35ec038fe1382d66345c456" title="Return a OneBodyInt that computes the electric field integrals dotted with a given...">efield_dot_vector</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<EfieldDotVectorData></a>& =0);
<a name="l00084"></a>00084
<a name="l00085"></a>00085 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a> <a class="code" href="classsc_1_1IntegralV3.html#c1b0aeac0153e9cc5a51c1bc43f5d7ef" title="Return a OneBodyInt that computes electric dipole moment integrals.">dipole</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<DipoleData></a>& =0);
<a name="l00086"></a>00086
<a name="l00087"></a>00087 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a> <a class="code" href="classsc_1_1IntegralV3.html#701249087fa6ecac3aa850aee58da22c" title="Return a OneBodyInt that computes electric quadrupole moment integrals.">quadrupole</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<DipoleData></a>& =0);
<a name="l00088"></a>00088
<a name="l00089"></a>00089 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyDerivInt></a> <a class="code" href="classsc_1_1IntegralV3.html#f9c4521ece87eb519cf59d014d3a9901" title="Return a OneBodyDerivInt that computes overlap derivatives.">overlap_deriv</a>();
<a name="l00090"></a>00090
<a name="l00091"></a>00091 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyDerivInt></a> <a class="code" href="classsc_1_1IntegralV3.html#b9690689071a4c4189cc9760ae734f3d" title="Return a OneBodyDerivInt that computes kinetic energy derivatives.">kinetic_deriv</a>();
<a name="l00092"></a>00092
<a name="l00093"></a>00093 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyDerivInt></a> <a class="code" href="classsc_1_1IntegralV3.html#f5f52e9fd5cda7500cb3da1af5a9751e" title="Return a OneBodyDerivInt that computes nuclear repulsion derivatives.">nuclear_deriv</a>();
<a name="l00094"></a>00094
<a name="l00095"></a>00095 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyDerivInt></a> <a class="code" href="classsc_1_1IntegralV3.html#847903b586f9285306cc5fa11b0e4817" title="Return a OneBodyDerivInt that computes core Hamiltonian derivatives.">hcore_deriv</a>();
<a name="l00096"></a>00096
<a name="l00097"></a>00097 <a class="code" href="classsc_1_1Ref.html">Ref<TwoBodyInt></a> <a class="code" href="classsc_1_1IntegralV3.html#320f152c403371d35d68b67306ad2363" title="Return a TwoBodyInt that computes electron repulsion integrals.">electron_repulsion</a>();
<a name="l00098"></a>00098
<a name="l00099"></a>00099 <a class="code" href="classsc_1_1Ref.html" title="A template class that maintains references counts.">Ref<TwoBodyTwoCenterInt></a> <a class="code" href="classsc_1_1IntegralV3.html#c8d50b33b5fd5c8951586cd9e7839c49" title="Return a TwoBodyTwoCenterInt that computes electron repulsion integrals.">electron_repulsion2</a>();
<a name="l00100"></a>00100
<a name="l00101"></a>00101 <a class="code" href="classsc_1_1Ref.html" title="A template class that maintains references counts.">Ref<TwoBodyThreeCenterInt></a> <a class="code" href="classsc_1_1IntegralV3.html#bf4028b6ac6dde97fec61957f6f639d2" title="Return a TwoBodyThreeCenterInt that computes electron repulsion integrals.">electron_repulsion3</a>();
<a name="l00102"></a>00102
<a name="l00103"></a>00103 <a class="code" href="classsc_1_1Ref.html">Ref<TwoBodyDerivInt></a> <a class="code" href="classsc_1_1IntegralV3.html#2488248640d55f38d4775ce5dada119f" title="Return a TwoBodyDerivInt that computes electron repulsion derivatives.">electron_repulsion_deriv</a>();
<a name="l00104"></a>00104
<a name="l00105"></a>00105 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1IntegralV3.html#27acb1d08eaa3cc1f36cf700513262bc" title="Set the basis set for each center.">set_basis</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b1,
<a name="l00106"></a>00106 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b2 = 0,
<a name="l00107"></a>00107 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b3 = 0,
<a name="l00108"></a>00108 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b4 = 0);
<a name="l00109"></a>00109 };
<a name="l00110"></a>00110
<a name="l00111"></a>00111 }
<a name="l00112"></a>00112
<a name="l00113"></a>00113 <span class="preprocessor">#endif</span>
<a name="l00114"></a>00114 <span class="preprocessor"></span>
<a name="l00115"></a>00115 <span class="comment">// Local Variables:</span>
<a name="l00116"></a>00116 <span class="comment">// mode: c++</span>
<a name="l00117"></a>00117 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00118"></a>00118 <span class="comment">// End:</span>
</pre></div></div>
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