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<hr><h1>integral.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// integral.h --- definition of the Integral class</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: Edward Seidl <seidl@janed.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_integral_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_basis_integral_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 <stddef.h></font>
00036
00037 <font class="preprocessor">#include <util/state/state.h></font>
00038 <font class="preprocessor">#include <util/group/message.h></font>
00039 <font class="preprocessor">#include <chemistry/qc/basis/basis.h></font>
00040 <font class="preprocessor">#include <chemistry/qc/basis/obint.h></font>
00041 <font class="preprocessor">#include <chemistry/qc/basis/tbint.h></font>
00042
00043 <font class="keyword">namespace </font>sc {
00044
00045 <font class="keyword">class </font>SymmetryOperation;
00046 <font class="keyword">class </font>RefSymmSCMatrix;
00047 <font class="keyword">class </font>ShellRotation;
00048 <font class="keyword">class </font>CartesianIter;
00049 <font class="keyword">class </font>RedundantCartesianIter;
00050 <font class="keyword">class </font>RedundantCartesianSubIter;
00051 <font class="keyword">class </font>SphericalTransformIter;
00052 <font class="keyword">class </font>SphericalTransform;
00053 <font class="keyword">class </font>PointBag_double;
00054 <font class="keyword">class </font>PetiteList;
00055
<a name="l00058"></a><a class="code" href="class_sc__Integral.html">00058</a> <font class="keyword">class </font>Integral : <font class="keyword">public</font> SavableState {
00059 <font class="keyword">protected</font>:
00062 <a class="code" href="class_sc__Integral.html#b0">Integral</a>(<font class="keyword">const</font> Ref<GaussianBasisSet> &b1,
00063 <font class="keyword">const</font> Ref<GaussianBasisSet> &b2,
00064 <font class="keyword">const</font> Ref<GaussianBasisSet> &b3,
00065 <font class="keyword">const</font> Ref<GaussianBasisSet> &b4);
00066 Ref<GaussianBasisSet> bs1_;
00067 Ref<GaussianBasisSet> bs2_;
00068 Ref<GaussianBasisSet> bs3_;
00069 Ref<GaussianBasisSet> bs4_;
00070
00071 <font class="comment">// the maximum number of bytes that should be used for</font>
00072 <font class="comment">// storing intermediates</font>
00073 size_t storage_;
00074 size_t storage_used_;
00075
00076 Ref<MessageGrp> grp_;
00077 <font class="keyword">public</font>:
00079 <a class="code" href="class_sc__Integral.html#b0">Integral</a>(StateIn&);
00081 <a class="code" href="class_sc__Integral.html#b0">Integral</a>(<font class="keyword">const</font> Ref<KeyVal>&);
00082
00083 <font class="keywordtype">void</font> <a class="code" href="class_sc__Integral.html#a2">save_data_state</a>(StateOut&);
00084
00087 <font class="keyword">virtual</font> <font class="keywordtype">int</font> <a class="code" href="class_sc__Integral.html#a3">equiv</a>(<font class="keyword">const</font> Ref<Integral> &);
00088
<a name="l00090"></a><a class="code" href="class_sc__Integral.html#a4">00090</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__Integral.html#a4">set_storage</a>(size_t i)<font class="keyword"> </font>{ storage_=i; };
<a name="l00092"></a><a class="code" href="class_sc__Integral.html#a5">00092</a> size_t <a class="code" href="class_sc__Integral.html#a5">storage_used</a>()<font class="keyword"> </font>{ <font class="keywordflow">return</font> storage_used_; }
00094 size_t <a class="code" href="class_sc__Integral.html#a6">storage_unused</a>();
00095
<a name="l00098"></a><a class="code" href="class_sc__Integral.html#a7">00098</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__Integral.html#a7">adjust_storage</a>(ptrdiff_t s)<font class="keyword"> </font>{ storage_used_ += s; }
00099
00101 Ref<PetiteList> <a class="code" href="class_sc__Integral.html#a8">petite_list</a>();
00103 Ref<PetiteList> <a class="code" href="class_sc__Integral.html#a8">petite_list</a>(<font class="keyword">const</font> Ref<GaussianBasisSet>&);
00106 ShellRotation <a class="code" href="class_sc__Integral.html#a10">shell_rotation</a>(<font class="keywordtype">int</font> am, SymmetryOperation&, <font class="keywordtype">int</font> pure=0);
00107
00109 <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__Integral.html#a11">set_basis</a>(<font class="keyword">const</font> Ref<GaussianBasisSet> &b1,
00110 <font class="keyword">const</font> Ref<GaussianBasisSet> &b2 = 0,
00111 <font class="keyword">const</font> Ref<GaussianBasisSet> &b3 = 0,
00112 <font class="keyword">const</font> Ref<GaussianBasisSet> &b4 = 0);
00113
00114 <font class="comment">// /////////////////////////////////////////////////////////////////////</font>
00115 <font class="comment">// the following must be defined in the specific integral package</font>
00116
00119 <font class="keyword">virtual</font> CartesianIter * <a class="code" href="class_sc__Integral.html#a12">new_cartesian_iter</a>(<font class="keywordtype">int</font>) =0;
00122 <font class="keyword">virtual</font> RedundantCartesianIter * <a class="code" href="class_sc__Integral.html#a13">new_redundant_cartesian_iter</a>(<font class="keywordtype">int</font>) =0;
00125 <font class="keyword">virtual</font> RedundantCartesianSubIter *
00126 <a class="code" href="class_sc__Integral.html#a14">new_redundant_cartesian_sub_iter</a>(<font class="keywordtype">int</font>) =0;
00129 <font class="keyword">virtual</font> SphericalTransformIter *
00130 <a class="code" href="class_sc__Integral.html#a15">new_spherical_transform_iter</a>(<font class="keywordtype">int</font> l,
00131 <font class="keywordtype">int</font> inv=0, <font class="keywordtype">int</font> subl=-1) =0;
00134 <font class="keyword">virtual</font> <font class="keyword">const</font> SphericalTransform *
00135 <a class="code" href="class_sc__Integral.html#a16">spherical_transform</a>(<font class="keywordtype">int</font> l,
00136 <font class="keywordtype">int</font> inv=0, <font class="keywordtype">int</font> subl=-1) =0;
00137
00139 <font class="keyword">virtual</font> Ref<OneBodyInt> <a class="code" href="class_sc__Integral.html#a17">overlap</a>() =0;
00140
00142 <font class="keyword">virtual</font> Ref<OneBodyInt> <a class="code" href="class_sc__Integral.html#a18">kinetic</a>() =0;
00143
00146 <font class="keyword">virtual</font> Ref<OneBodyInt> <a class="code" href="class_sc__Integral.html#a19">point_charge</a>(<font class="keyword">const</font> Ref<PointChargeData>&) =0;
00147
00150 <font class="keyword">virtual</font> Ref<OneBodyInt> <a class="code" href="class_sc__Integral.html#a20">nuclear</a>() = 0;
00151
00153 <font class="keyword">virtual</font> Ref<OneBodyInt> <a class="code" href="class_sc__Integral.html#a21">hcore</a>() = 0;
00154
00157 <font class="keyword">virtual</font> Ref<OneBodyInt> <a class="code" href="class_sc__Integral.html#a22">efield_dot_vector</a>(<font class="keyword">const</font> Ref<EfieldDotVectorData>&) =0;
00158
00160 <font class="keyword">virtual</font> Ref<OneBodyInt> <a class="code" href="class_sc__Integral.html#a23">dipole</a>(<font class="keyword">const</font> Ref<DipoleData>&) =0;
00161
00163 <font class="keyword">virtual</font> Ref<OneBodyDerivInt> <a class="code" href="class_sc__Integral.html#a24">overlap_deriv</a>() =0;
00164
00166 <font class="keyword">virtual</font> Ref<OneBodyDerivInt> <a class="code" href="class_sc__Integral.html#a25">kinetic_deriv</a>() =0;
00167
00169 <font class="keyword">virtual</font> Ref<OneBodyDerivInt> <a class="code" href="class_sc__Integral.html#a26">nuclear_deriv</a>() =0;
00170
00172 <font class="keyword">virtual</font> Ref<OneBodyDerivInt> <a class="code" href="class_sc__Integral.html#a27">hcore_deriv</a>() =0;
00173
00175 <font class="keyword">virtual</font> Ref<TwoBodyInt> <a class="code" href="class_sc__Integral.html#a28">electron_repulsion</a>() =0;
00176
00178 <font class="keyword">virtual</font> Ref<TwoBodyDerivInt> <a class="code" href="class_sc__Integral.html#a29">electron_repulsion_deriv</a>() =0;
00179
<a name="l00181"></a><a class="code" href="class_sc__Integral.html#a30">00181</a> Ref<MessageGrp> <a class="code" href="class_sc__Integral.html#a30">messagegrp</a>()<font class="keyword"> </font>{ <font class="keywordflow">return</font> grp_; }
00182 };
00183
00184 }
00185
00186 <font class="preprocessor">#endif</font>
00187 <font class="preprocessor"></font>
00188 <font class="comment">// Local Variables:</font>
00189 <font class="comment">// mode: c++</font>
00190 <font class="comment">// c-file-style: "ETS"</font>
00191 <font class="comment">// End:</font>
</div></pre><hr>
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