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<h1>obint.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">// obint.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_basis_obint_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_basis_obint_h</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span>
<a name="l00031"></a>00031 <span class="preprocessor">#ifdef __GNUC__</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include <util/ref/ref.h></span>
<a name="l00036"></a>00036 <span class="preprocessor">#include <util/state/state.h></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <math/scmat/matrix.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <math/scmat/elemop.h></span>
<a name="l00039"></a>00039
<a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/qc/basis/gaussbas.h></span>
<a name="l00041"></a>00041 <span class="preprocessor">#include <chemistry/qc/basis/dercent.h></span>
<a name="l00042"></a>00042
<a name="l00043"></a>00043 <span class="keyword">namespace </span>sc {
<a name="l00044"></a>00044
<a name="l00045"></a>00045 <span class="keyword">class </span>Integral;
<a name="l00046"></a>00046
<a name="l00047"></a>00047 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00048"></a>00048
<a name="l00049"></a>00049 <span class="keyword">class </span>EfieldDotVectorData: <span class="keyword">public</span> RefCount
<a name="l00050"></a>00050 {
<a name="l00051"></a>00051 <span class="keyword">public</span>:
<a name="l00052"></a>00052 EfieldDotVectorData() {};
<a name="l00053"></a>00053 ~EfieldDotVectorData();
<a name="l00054"></a>00054
<a name="l00055"></a>00055 <span class="keywordtype">double</span> position[3];
<a name="l00056"></a>00056 <span class="keywordtype">double</span> vector[3];
<a name="l00057"></a>00057
<a name="l00058"></a>00058 <span class="keywordtype">void</span> set_position(<span class="keywordtype">double</span>*);
<a name="l00059"></a>00059 <span class="keywordtype">void</span> set_vector(<span class="keywordtype">double</span>*);
<a name="l00060"></a>00060 };
<a name="l00061"></a>00061
<a name="l00062"></a>00062
<a name="l00063"></a>00063 <span class="keyword">class </span>DipoleData: <span class="keyword">public</span> RefCount
<a name="l00064"></a>00064 {
<a name="l00065"></a>00065 <span class="keyword">public</span>:
<a name="l00066"></a>00066 <span class="keywordtype">double</span> origin[3];
<a name="l00067"></a>00067
<a name="l00068"></a>00068 DipoleData(<span class="keywordtype">double</span> *d) {origin[0]=d[0]; origin[1]=d[1]; origin[2]=d[2];}
<a name="l00069"></a>00069 DipoleData() {origin[0]=origin[1]=origin[2]=0.0;}
<a name="l00070"></a>00070 ~DipoleData();
<a name="l00071"></a>00071 <span class="keywordtype">void</span> set_origin(<span class="keywordtype">double</span>*);
<a name="l00072"></a>00072 };
<a name="l00073"></a>00073
<a name="l00074"></a>00074
<a name="l00075"></a>00075 <span class="keyword">class </span>PointChargeData: <span class="keyword">public</span> RefCount
<a name="l00076"></a>00076 {
<a name="l00077"></a>00077 <span class="keyword">private</span>:
<a name="l00078"></a>00078 <span class="keywordtype">int</span> ncharges_;
<a name="l00079"></a>00079 <span class="keyword">const</span> <span class="keywordtype">double</span> *charges_;
<a name="l00080"></a>00080 <span class="keyword">const</span> <span class="keywordtype">double</span> *<span class="keyword">const</span>*positions_;
<a name="l00081"></a>00081 <span class="keywordtype">double</span> *alloced_charges_;
<a name="l00082"></a>00082 <span class="keywordtype">double</span> **alloced_positions_;
<a name="l00083"></a>00083
<a name="l00084"></a>00084 <span class="keyword">public</span>:
<a name="l00085"></a>00085 <span class="comment">// If copy_data is 0, the passed positions and charges will</span>
<a name="l00086"></a>00086 <span class="comment">// be stored (but not freed).</span>
<a name="l00087"></a>00087 PointChargeData(<span class="keywordtype">int</span> ncharge,
<a name="l00088"></a>00088 <span class="keyword">const</span> <span class="keywordtype">double</span> *<span class="keyword">const</span>*positions, <span class="keyword">const</span> <span class="keywordtype">double</span> *charges,
<a name="l00089"></a>00089 <span class="keywordtype">int</span> copy_data = 0);
<a name="l00090"></a>00090 ~PointChargeData();
<a name="l00091"></a>00091
<a name="l00092"></a>00092 <span class="keywordtype">int</span> ncharges()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ncharges_; }
<a name="l00093"></a>00093 <span class="keyword">const</span> <span class="keywordtype">double</span> *charges()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> charges_; }
<a name="l00094"></a>00094 <span class="keyword">const</span> <span class="keywordtype">double</span> *<span class="keyword">const</span>*positions()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> positions_; }
<a name="l00095"></a>00095 };
<a name="l00096"></a>00096
<a name="l00097"></a>00097
<a name="l00100"></a><a class="code" href="classsc_1_1OneBodyInt.html">00100</a> <span class="keyword">class </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> : <span class="keyword">public</span> <a class="code" href="classsc_1_1RefCount.html" title="The base class for all reference counted objects.">RefCount</a> {
<a name="l00101"></a>00101 <span class="keyword">protected</span>:
<a name="l00102"></a>00102 <span class="comment">// this is who created me</span>
<a name="l00103"></a>00103 <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> *integral_;
<a name="l00104"></a>00104
<a name="l00105"></a>00105 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1_;
<a name="l00106"></a>00106 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs2_;
<a name="l00107"></a>00107
<a name="l00108"></a>00108 <span class="keywordtype">double</span> *buffer_;
<a name="l00109"></a>00109
<a name="l00110"></a>00110 <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 class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *integral,
<a name="l00111"></a>00111 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1,
<a name="l00112"></a>00112 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b2 = 0);
<a name="l00113"></a>00113
<a name="l00114"></a>00114 <span class="keyword">public</span>:
<a name="l00115"></a>00115 <span class="keyword">virtual</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="l00116"></a>00116
<a name="l00118"></a>00118 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyInt.html#7f2a6f4e67dbe0cd7d0a86d6d517dfe9" title="Returns the number of basis functions on center one.">nbasis</a>() <span class="keyword">const</span>;
<a name="l00119"></a>00119
<a name="l00121"></a>00121 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyInt.html#7bba027bd608b02dbc0e4966ae9a2a92" title="Returns the number of basis functions on the center one.">nbasis1</a>() <span class="keyword">const</span>;
<a name="l00123"></a>00123 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyInt.html#17a5966106f4ba6dbe9f42c84ec33391" title="Returns the number of basis functions on the center two.">nbasis2</a>() <span class="keyword">const</span>;
<a name="l00124"></a>00124
<a name="l00126"></a>00126 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyInt.html#538496a9ba47268fcfac5a4a7a84f01f" title="Return the number of shells on center one.">nshell</a>() <span class="keyword">const</span>;
<a name="l00127"></a>00127
<a name="l00129"></a>00129 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyInt.html#a654a7842836253903d6f15a2512d14c" title="Return the number of shells on the center one.">nshell1</a>() <span class="keyword">const</span>;
<a name="l00131"></a>00131 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyInt.html#bd0071b0321427472f4d2d76589d2564" title="Return the number of shells on the center two.">nshell2</a>() <span class="keyword">const</span>;
<a name="l00132"></a>00132
<a name="l00134"></a>00134 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1OneBodyInt.html#e45303e3f8bd40c639e8e991c448922c" title="Return the basis set on center one.">basis</a>();
<a name="l00135"></a>00135
<a name="l00137"></a>00137 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1OneBodyInt.html#4b056388ea8d1e5abf683b583ae1d7a7" title="Return the basis set on the center one.">basis1</a>();
<a name="l00139"></a>00139 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1OneBodyInt.html#2e7eb4668b14fba3d2dd6bd47ae5ceec" title="Return the basis set on the center two.">basis2</a>();
<a name="l00140"></a>00140
<a name="l00142"></a>00142 <span class="keyword">const</span> <span class="keywordtype">double</span> * <a class="code" href="classsc_1_1OneBodyInt.html#f5320499704e93a6086e8def73e86252" title="Returns the buffer where the integrals are placed.">buffer</a>() <span class="keyword">const</span>;
<a name="l00143"></a>00143
<a name="l00146"></a>00146 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyInt.html#8038540248bb51a27cebed5b35a91576" 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>) = 0;
<a name="l00147"></a>00147
<a name="l00150"></a>00150 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyInt.html#af477b674bc6f53a378c98380012d588" title="This is called for one body integrals that take data to let them know that the data...">reinitialize</a>();
<a name="l00151"></a>00151
<a name="l00154"></a>00154 <span class="keyword">virtual</span> <span class="keywordtype">bool</span> <a class="code" href="classsc_1_1OneBodyInt.html#12742d3950a334088e26c7665dd7731b" title="Return true if the clone member can be called.">cloneable</a>();
<a name="l00155"></a>00155
<a name="l00158"></a>00158 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a> <a class="code" href="classsc_1_1OneBodyInt.html#3b16e311f8848bfa54a241ad26868054" title="Returns a clone of this.">clone</a>();
<a name="l00159"></a>00159
<a name="l00160"></a>00160 <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> *integral()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> integral_; }
<a name="l00161"></a>00161 };
<a name="l00162"></a>00162
<a name="l00163"></a>00163 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00164"></a>00164
<a name="l00167"></a><a class="code" href="classsc_1_1OneBodyOneCenterInt.html">00167</a> <span class="keyword">class </span><a class="code" href="classsc_1_1OneBodyOneCenterInt.html" title="OneBodyOneCenterInt is an abstract base class for objects that compute integrals...">OneBodyOneCenterInt</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1RefCount.html" title="The base class for all reference counted objects.">RefCount</a> {
<a name="l00168"></a>00168 <span class="keyword">protected</span>:
<a name="l00169"></a>00169 <span class="comment">// this is who created me</span>
<a name="l00170"></a>00170 <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> *integral_;
<a name="l00171"></a>00171
<a name="l00172"></a>00172 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1_;
<a name="l00173"></a>00173
<a name="l00174"></a>00174 <span class="keywordtype">double</span> *buffer_;
<a name="l00175"></a>00175
<a name="l00176"></a>00176 <a class="code" href="classsc_1_1OneBodyOneCenterInt.html" title="OneBodyOneCenterInt is an abstract base class for objects that compute integrals...">OneBodyOneCenterInt</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> *integral,
<a name="l00177"></a>00177 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1);
<a name="l00178"></a>00178
<a name="l00179"></a>00179 <span class="keyword">public</span>:
<a name="l00180"></a>00180 <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1OneBodyOneCenterInt.html" title="OneBodyOneCenterInt is an abstract base class for objects that compute integrals...">OneBodyOneCenterInt</a>();
<a name="l00181"></a>00181
<a name="l00183"></a>00183 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyOneCenterInt.html#f47fd2fe062d57a555705d1bcb07aefa" title="Returns the number of basis functions on center one.">nbasis</a>() <span class="keyword">const</span>;
<a name="l00184"></a>00184
<a name="l00186"></a>00186 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyOneCenterInt.html#1398854a93ae1546c392f99a563b352a" title="Returns the number of basis functions on the center one.">nbasis1</a>() <span class="keyword">const</span>;
<a name="l00187"></a>00187
<a name="l00189"></a>00189 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyOneCenterInt.html#67b439ae29506de5b0059a7d10c8a698" title="Return the number of shells on center one.">nshell</a>() <span class="keyword">const</span>;
<a name="l00190"></a>00190
<a name="l00192"></a>00192 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyOneCenterInt.html#5a77309b4743575a4302139aa4b6f6dc" title="Return the number of shells on the center one.">nshell1</a>() <span class="keyword">const</span>;
<a name="l00193"></a>00193
<a name="l00195"></a>00195 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1OneBodyOneCenterInt.html#448d6d44c73cf4172c4d8991bb09a8fe" title="Return the basis set on center one.">basis</a>();
<a name="l00196"></a>00196
<a name="l00198"></a>00198 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1OneBodyOneCenterInt.html#5428ac001c7f82beaa21b1cc6ec22993" title="Return the basis set on the center one.">basis1</a>();
<a name="l00199"></a>00199
<a name="l00201"></a>00201 <span class="keyword">const</span> <span class="keywordtype">double</span> * <a class="code" href="classsc_1_1OneBodyOneCenterInt.html#e69634979b51cf28e15041e03380ce30" title="Returns the buffer where the integrals are placed.">buffer</a>() <span class="keyword">const</span>;
<a name="l00202"></a>00202
<a name="l00205"></a>00205 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyOneCenterInt.html#d706f347cfe5f2cbf8a2c5e01fdee74b" title="Computes the integrals for basis functions on the given shell.">compute_shell</a>(<span class="keywordtype">int</span>) = 0;
<a name="l00206"></a>00206
<a name="l00209"></a>00209 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyOneCenterInt.html#6bf12ec1ee66c5220e7914aa3796d15a" title="This is called for one body integrals that take data to let them know that the data...">reinitialize</a>();
<a name="l00210"></a>00210
<a name="l00213"></a>00213 <span class="keyword">virtual</span> <span class="keywordtype">bool</span> <a class="code" href="classsc_1_1OneBodyOneCenterInt.html#4835be929d512ed8d556893ce29e9e01" title="Return true if the clone member can be called.">cloneable</a>();
<a name="l00214"></a>00214
<a name="l00217"></a>00217 <span class="keyword">virtual</span> <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_1OneBodyOneCenterInt.html#2e9138f01bda25eb8d8561215b97e52d" title="Returns a clone of this.">clone</a>();
<a name="l00218"></a>00218
<a name="l00219"></a>00219 <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> *integral()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> integral_; }
<a name="l00220"></a>00220 };
<a name="l00221"></a>00221
<a name="l00222"></a>00222 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00223"></a>00223
<a name="l00224"></a>00224 <span class="keyword">class </span>OneBodyOneCenterWrapper : <span class="keyword">public</span> <a class="code" href="classsc_1_1OneBodyOneCenterInt.html" title="OneBodyOneCenterInt is an abstract base class for objects that compute integrals...">OneBodyOneCenterInt</a> {
<a name="l00225"></a>00225 <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a> ob_;
<a name="l00226"></a>00226 <span class="keywordtype">int</span> jsh_;
<a name="l00227"></a>00227 <span class="keyword">public</span>:
<a name="l00228"></a>00228 OneBodyOneCenterWrapper(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<OneBodyInt></a>& ob,
<a name="l00229"></a>00229 <span class="keywordtype">int</span> sh2 = 0);
<a name="l00230"></a>00230 <span class="keywordtype">void</span> compute_shell(<span class="keywordtype">int</span>);
<a name="l00231"></a>00231 };
<a name="l00232"></a>00232
<a name="l00233"></a>00233 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00234"></a>00234
<a name="l00235"></a>00235 <span class="keyword">class </span>ShellPairIter {
<a name="l00236"></a>00236 <span class="keyword">private</span>:
<a name="l00237"></a>00237 <span class="keyword">const</span> <span class="keywordtype">double</span> * buf;
<a name="l00238"></a>00238 <span class="keywordtype">double</span> scale_;
<a name="l00239"></a>00239
<a name="l00240"></a>00240 <span class="keywordtype">int</span> e12;
<a name="l00241"></a>00241
<a name="l00242"></a>00242 <span class="keywordtype">int</span> index;
<a name="l00243"></a>00243
<a name="l00244"></a>00244 <span class="keywordtype">int</span> ioffset;
<a name="l00245"></a>00245 <span class="keywordtype">int</span> joffset;
<a name="l00246"></a>00246
<a name="l00247"></a>00247 <span class="keywordtype">int</span> iend;
<a name="l00248"></a>00248 <span class="keywordtype">int</span> jend;
<a name="l00249"></a>00249
<a name="l00250"></a>00250 <span class="keywordtype">int</span> icur;
<a name="l00251"></a>00251 <span class="keywordtype">int</span> jcur;
<a name="l00252"></a>00252
<a name="l00253"></a>00253 <span class="keyword">public</span>:
<a name="l00254"></a>00254 ShellPairIter();
<a name="l00255"></a>00255 ~ShellPairIter();
<a name="l00256"></a>00256
<a name="l00257"></a>00257 <span class="keywordtype">void</span> init(<span class="keyword">const</span> <span class="keywordtype">double</span> * buffer, <span class="keywordtype">int</span> ishell, <span class="keywordtype">int</span> jshell,
<a name="l00258"></a>00258 <span class="keywordtype">int</span> ioff, <span class="keywordtype">int</span> joff, <span class="keywordtype">int</span> nfunci, <span class="keywordtype">int</span> nfuncj, <span class="keywordtype">int</span> redund=0,
<a name="l00259"></a>00259 <span class="keywordtype">double</span> scale=1.0);
<a name="l00260"></a>00260
<a name="l00261"></a>00261 <span class="keywordtype">void</span> start() { icur=jcur=index=0; }
<a name="l00262"></a>00262 <span class="keywordtype">int</span> ready()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (icur < iend); }
<a name="l00263"></a>00263
<a name="l00264"></a>00264 <span class="keywordtype">void</span> next() {
<a name="l00265"></a>00265 <span class="keywordflow">if</span> (jcur < ((e12)?(icur):((jend)-1))) {
<a name="l00266"></a>00266 index++;
<a name="l00267"></a>00267 jcur++;
<a name="l00268"></a>00268 <span class="keywordflow">return</span>;
<a name="l00269"></a>00269 }
<a name="l00270"></a>00270
<a name="l00271"></a>00271 jcur=0;
<a name="l00272"></a>00272 icur++;
<a name="l00273"></a>00273
<a name="l00274"></a>00274 index = icur*jend;
<a name="l00275"></a>00275 }
<a name="l00276"></a>00276
<a name="l00277"></a>00277 <span class="keywordtype">int</span> current_i()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> icur; }
<a name="l00278"></a>00278 <span class="keywordtype">int</span> current_j()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> jcur; }
<a name="l00279"></a>00279
<a name="l00280"></a>00280 <span class="keywordtype">int</span> i()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> icur+ioffset; }
<a name="l00281"></a>00281 <span class="keywordtype">int</span> j()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> jcur+joffset; }
<a name="l00282"></a>00282
<a name="l00283"></a>00283 <span class="keywordtype">int</span> nint()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> iend*jend; }
<a name="l00284"></a>00284
<a name="l00285"></a>00285 <span class="keywordtype">double</span> val()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> buf[index]*scale_; }
<a name="l00286"></a>00286 };
<a name="l00287"></a>00287
<a name="l00288"></a>00288 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00289"></a>00289
<a name="l00290"></a>00290 <span class="keyword">class </span>OneBodyIntIter : <span class="keyword">public</span> RefCount {
<a name="l00291"></a>00291 <span class="keyword">protected</span>:
<a name="l00292"></a>00292 Ref<OneBodyInt> obi; <span class="comment">// help me obi wan</span>
<a name="l00293"></a>00293 ShellPairIter spi;
<a name="l00294"></a>00294
<a name="l00295"></a>00295 <span class="keywordtype">int</span> redund;
<a name="l00296"></a>00296
<a name="l00297"></a>00297 <span class="keywordtype">int</span> istart;
<a name="l00298"></a>00298 <span class="keywordtype">int</span> jstart;
<a name="l00299"></a>00299
<a name="l00300"></a>00300 <span class="keywordtype">int</span> iend;
<a name="l00301"></a>00301 <span class="keywordtype">int</span> jend;
<a name="l00302"></a>00302
<a name="l00303"></a>00303 <span class="keywordtype">int</span> icur;
<a name="l00304"></a>00304 <span class="keywordtype">int</span> jcur;
<a name="l00305"></a>00305
<a name="l00306"></a>00306 <span class="keywordtype">int</span> ij;
<a name="l00307"></a>00307
<a name="l00308"></a>00308 <span class="keyword">public</span>:
<a name="l00309"></a>00309 OneBodyIntIter();
<a name="l00310"></a>00310 OneBodyIntIter(<span class="keyword">const</span> Ref<OneBodyInt>&);
<a name="l00311"></a>00311 <span class="keyword">virtual</span> ~OneBodyIntIter();
<a name="l00312"></a>00312
<a name="l00313"></a>00313 <span class="keyword">virtual</span> <span class="keywordtype">void</span> start(<span class="keywordtype">int</span> ist=0, <span class="keywordtype">int</span> jst=0, <span class="keywordtype">int</span> ien=0, <span class="keywordtype">int</span> jen=0);
<a name="l00314"></a>00314 <span class="keyword">virtual</span> <span class="keywordtype">void</span> next();
<a name="l00315"></a>00315
<a name="l00316"></a>00316 <span class="keywordtype">int</span> ready()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (icur < iend); }
<a name="l00317"></a>00317
<a name="l00318"></a>00318 <span class="keywordtype">int</span> ishell()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> icur; }
<a name="l00319"></a>00319 <span class="keywordtype">int</span> jshell()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> jcur; }
<a name="l00320"></a>00320
<a name="l00321"></a>00321 <span class="keywordtype">int</span> ijshell()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ij; }
<a name="l00322"></a>00322
<a name="l00323"></a>00323 <span class="keywordtype">int</span> redundant()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> redund; }
<a name="l00324"></a>00324 <span class="keywordtype">void</span> set_redundant(<span class="keywordtype">int</span> i) { redund=i; }
<a name="l00325"></a>00325
<a name="l00326"></a>00326 <span class="keyword">virtual</span> <span class="keywordtype">double</span> scale() <span class="keyword">const</span>;
<a name="l00327"></a>00327
<a name="l00328"></a>00328 Ref<OneBodyInt> one_body_int() { <span class="keywordflow">return</span> obi; }
<a name="l00329"></a>00329
<a name="l00330"></a>00330 ShellPairIter& current_pair();
<a name="l00331"></a>00331
<a name="l00332"></a>00332 <span class="keyword">virtual</span> <span class="keywordtype">bool</span> cloneable();
<a name="l00333"></a>00333 <span class="keyword">virtual</span> Ref<OneBodyIntIter> clone();
<a name="l00334"></a>00334 };
<a name="l00335"></a>00335
<a name="l00336"></a>00336
<a name="l00337"></a>00337
<a name="l00338"></a>00338 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00339"></a>00339
<a name="l00340"></a>00340 <span class="keyword">class </span>OneBodyIntOp: <span class="keyword">public</span> SCElementOp {
<a name="l00341"></a>00341 <span class="keyword">protected</span>:
<a name="l00342"></a>00342 Ref<OneBodyIntIter> iter;
<a name="l00343"></a>00343
<a name="l00344"></a>00344 <span class="keyword">public</span>:
<a name="l00345"></a>00345 OneBodyIntOp(<span class="keyword">const</span> Ref<OneBodyInt>&);
<a name="l00346"></a>00346 OneBodyIntOp(<span class="keyword">const</span> Ref<OneBodyIntIter>&);
<a name="l00347"></a>00347 <span class="keyword">virtual</span> ~OneBodyIntOp();
<a name="l00348"></a>00348
<a name="l00349"></a>00349 <span class="keywordtype">void</span> process(SCMatrixBlockIter&);
<a name="l00350"></a>00350 <span class="keywordtype">void</span> process_spec_rect(SCMatrixRectBlock*);
<a name="l00351"></a>00351 <span class="keywordtype">void</span> process_spec_ltri(SCMatrixLTriBlock*);
<a name="l00352"></a>00352 <span class="keywordtype">void</span> process_spec_rectsub(SCMatrixRectSubBlock*);
<a name="l00353"></a>00353 <span class="keywordtype">void</span> process_spec_ltrisub(SCMatrixLTriSubBlock*);
<a name="l00354"></a>00354
<a name="l00355"></a>00355 <span class="keywordtype">bool</span> cloneable();
<a name="l00356"></a>00356 Ref<SCElementOp> clone();
<a name="l00357"></a>00357
<a name="l00358"></a>00358 <span class="keywordtype">int</span> has_side_effects();
<a name="l00359"></a>00359 };
<a name="l00360"></a>00360
<a name="l00361"></a>00361 <span class="keyword">class </span>OneBody3IntOp: <span class="keyword">public</span> SCElementOp3 {
<a name="l00362"></a>00362 <span class="keyword">private</span>:
<a name="l00363"></a>00363 Ref<OneBodyIntIter> iter;
<a name="l00364"></a>00364
<a name="l00365"></a>00365 <span class="keyword">public</span>:
<a name="l00366"></a>00366 OneBody3IntOp(<span class="keyword">const</span> Ref<OneBodyInt>&b);
<a name="l00367"></a>00367 OneBody3IntOp(<span class="keyword">const</span> Ref<OneBodyIntIter>&);
<a name="l00368"></a>00368 <span class="keyword">virtual</span> ~OneBody3IntOp();
<a name="l00369"></a>00369
<a name="l00370"></a>00370 <span class="keywordtype">void</span> process(SCMatrixBlockIter&,
<a name="l00371"></a>00371 SCMatrixBlockIter&,
<a name="l00372"></a>00372 SCMatrixBlockIter&);
<a name="l00373"></a>00373 <span class="keywordtype">void</span> process_spec_rect(SCMatrixRectBlock*,
<a name="l00374"></a>00374 SCMatrixRectBlock*,
<a name="l00375"></a>00375 SCMatrixRectBlock*);
<a name="l00376"></a>00376 <span class="keywordtype">void</span> process_spec_ltri(SCMatrixLTriBlock*,
<a name="l00377"></a>00377 SCMatrixLTriBlock*,
<a name="l00378"></a>00378 SCMatrixLTriBlock*);
<a name="l00379"></a>00379
<a name="l00380"></a>00380 <span class="keywordtype">int</span> has_side_effects();
<a name="l00381"></a>00381 <span class="keywordtype">int</span> has_side_effects_in_arg1();
<a name="l00382"></a>00382 <span class="keywordtype">int</span> has_side_effects_in_arg2();
<a name="l00383"></a>00383
<a name="l00384"></a>00384 };
<a name="l00385"></a>00385
<a name="l00386"></a>00386 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00387"></a>00387
<a name="l00390"></a><a class="code" href="classsc_1_1OneBodyDerivInt.html">00390</a> <span class="keyword">class </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> : <span class="keyword">public</span> <a class="code" href="classsc_1_1RefCount.html" title="The base class for all reference counted objects.">RefCount</a> {
<a name="l00391"></a>00391 <span class="keyword">protected</span>:
<a name="l00392"></a>00392 <span class="comment">// this is who created me</span>
<a name="l00393"></a>00393 <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> *integral_;
<a name="l00394"></a>00394
<a name="l00395"></a>00395 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1;
<a name="l00396"></a>00396 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs2;
<a name="l00397"></a>00397
<a name="l00398"></a>00398 <span class="keywordtype">double</span> *buffer_;
<a name="l00399"></a>00399
<a name="l00400"></a>00400 <span class="keyword">public</span>:
<a name="l00401"></a>00401 <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 class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b);
<a name="l00402"></a>00402 <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 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="l00403"></a>00403 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1,
<a name="l00404"></a>00404 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b2);
<a name="l00405"></a>00405 <span class="keyword">virtual</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="l00406"></a>00406
<a name="l00408"></a>00408 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyDerivInt.html#4833ce3c3787894f99b0413412412f46" title="Return the number of basis functions on center one.">nbasis</a>() <span class="keyword">const</span>;
<a name="l00410"></a>00410 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyDerivInt.html#cf79e508ce48ca8fb81f113ea82d0f09" title="Return the number of basis functions on the center one.">nbasis1</a>() <span class="keyword">const</span>;
<a name="l00412"></a>00412 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyDerivInt.html#a62c5c3187f89eeaf9283b26845c5dbd" title="Return the number of basis functions on the center two.">nbasis2</a>() <span class="keyword">const</span>;
<a name="l00413"></a>00413
<a name="l00415"></a>00415 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyDerivInt.html#9d76cb101bd25a6286c38d8f58a84294" title="Return the number of shells on center one.">nshell</a>() <span class="keyword">const</span>;
<a name="l00417"></a>00417 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyDerivInt.html#2ffc9107ba81e707323d7cf1de051c3a" title="Return the number of shells on center one.">nshell1</a>() <span class="keyword">const</span>;
<a name="l00419"></a>00419 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyDerivInt.html#c2c15e47561f046b4b55948a1ba00b46" title="Return the number of shells on center two.">nshell2</a>() <span class="keyword">const</span>;
<a name="l00420"></a>00420
<a name="l00422"></a>00422 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1OneBodyDerivInt.html#8d125b7f0d94c92d33f9218cac2e7ede" title="Return the basis set on center one.">basis</a>();
<a name="l00424"></a>00424 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1OneBodyDerivInt.html#9f907891658cebfd845aacf2f8804eb9" title="Return the basis set on center one.">basis1</a>();
<a name="l00426"></a>00426 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1OneBodyDerivInt.html#ef0c51e4998f92863c356b6043196fc4" title="Return the basis set on center two.">basis2</a>();
<a name="l00427"></a>00427
<a name="l00430"></a>00430 <span class="keyword">const</span> <span class="keywordtype">double</span> * <a class="code" href="classsc_1_1OneBodyDerivInt.html#63b372c18daaf45e6ea73fe4d8ac8c10" title="The computed shell integrals will be put in the buffer returned by this member.">buffer</a>() <span class="keyword">const</span>;
<a name="l00431"></a>00431
<a name="l00434"></a>00434 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyDerivInt.html#b941f3733104462e9460edd363595cee" title="Compute the derivative integrals and place the result in the buffer returned by buffer()...">compute_shell</a>(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh, <a class="code" href="classsc_1_1DerivCenters.html" title="DerivCenters keeps track the centers that derivatives are taken with respect to.">DerivCenters</a>&) = 0;
<a name="l00437"></a>00437 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyDerivInt.html#b941f3733104462e9460edd363595cee" title="Compute the derivative integrals and place the result in the buffer returned by buffer()...">compute_shell</a>(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh, <span class="keywordtype">int</span> center) = 0;
<a name="l00438"></a>00438 };
<a name="l00439"></a>00439
<a name="l00440"></a>00440 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00441"></a>00441
<a name="l00444"></a><a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html">00444</a> <span class="keyword">class </span><a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html" title="OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body...">OneBodyOneCenterDerivInt</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1RefCount.html" title="The base class for all reference counted objects.">RefCount</a> {
<a name="l00445"></a>00445 <span class="keyword">protected</span>:
<a name="l00446"></a>00446 <span class="comment">// this is who created me</span>
<a name="l00447"></a>00447 <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> *integral_;
<a name="l00448"></a>00448
<a name="l00449"></a>00449 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1;
<a name="l00450"></a>00450
<a name="l00451"></a>00451 <span class="keywordtype">double</span> *buffer_;
<a name="l00452"></a>00452
<a name="l00453"></a>00453 <span class="keyword">public</span>:
<a name="l00454"></a>00454 <a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html" title="OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body...">OneBodyOneCenterDerivInt</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> *, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b);
<a name="l00455"></a>00455 <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html" title="OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body...">OneBodyOneCenterDerivInt</a>();
<a name="l00456"></a>00456
<a name="l00458"></a>00458 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html#84ad5878e7badde81ca472388c0426e0" title="Return the number of basis functions on center one.">nbasis</a>() <span class="keyword">const</span>;
<a name="l00460"></a>00460 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html#2e8a2125670ef6e75b36cccf03150a0d" title="Return the number of basis functions on center one.">nbasis1</a>() <span class="keyword">const</span>;
<a name="l00461"></a>00461
<a name="l00463"></a>00463 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html#c7d88896efdfdc1a0531775fe61eeeef" title="Return the number of shells on center one.">nshell</a>() <span class="keyword">const</span>;
<a name="l00465"></a>00465 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html#d0f2c37f9b49ea7d668c765c11944839" title="Return the number of shells on center one.">nshell1</a>() <span class="keyword">const</span>;
<a name="l00466"></a>00466
<a name="l00468"></a>00468 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html#e5411bd94fe80caffdd45ddfbe84adb6" title="Return the basis set on center one.">basis</a>();
<a name="l00470"></a>00470 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html#3b7f39bde8ab8a6da422b4b66b1355ca" title="Return the basis set on center one.">basis1</a>();
<a name="l00471"></a>00471
<a name="l00474"></a>00474 <span class="keyword">const</span> <span class="keywordtype">double</span> * <a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html#be1d26dc076e9dcc033db63b3094c3f0" title="The computed shell integrals will be put in the buffer returned by this member.">buffer</a>() <span class="keyword">const</span>;
<a name="l00475"></a>00475
<a name="l00478"></a>00478 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html#e9b0a5c0dba73e823da2905bb3578cfe" title="Compute the derivative integrals and place the result in the buffer returned by buffer()...">compute_shell</a>(<span class="keywordtype">int</span> ish, <a class="code" href="classsc_1_1DerivCenters.html" title="DerivCenters keeps track the centers that derivatives are taken with respect to.">DerivCenters</a>&) = 0;
<a name="l00481"></a>00481 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OneBodyOneCenterDerivInt.html#e9b0a5c0dba73e823da2905bb3578cfe" title="Compute the derivative integrals and place the result in the buffer returned by buffer()...">compute_shell</a>(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> center) = 0;
<a name="l00482"></a>00482 };
<a name="l00483"></a>00483
<a name="l00484"></a>00484 }
<a name="l00485"></a>00485
<a name="l00486"></a>00486 <span class="preprocessor">#endif</span>
<a name="l00487"></a>00487 <span class="preprocessor"></span>
<a name="l00488"></a>00488 <span class="comment">// Local Variables:</span>
<a name="l00489"></a>00489 <span class="comment">// mode: c++</span>
<a name="l00490"></a>00490 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00491"></a>00491 <span class="comment">// End:</span>
</pre></div></div>
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distrib
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Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
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files
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1250
