<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8">
<title>MPQC: sc::OneBodyDerivInt Class Reference</title>
<link href="tabs.css" rel="stylesheet" type="text/css">
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body>
<!-- Generated by Doxygen 1.5.9 -->
<div class="navigation" id="top">
<div class="tabs">
<ul>
<li><a href="index.html"><span>Main Page</span></a></li>
<li><a href="pages.html"><span>Related Pages</span></a></li>
<li class="current"><a href="annotated.html"><span>Classes</span></a></li>
<li><a href="files.html"><span>Files</span></a></li>
</ul>
</div>
<div class="tabs">
<ul>
<li><a href="annotated.html"><span>Class List</span></a></li>
<li><a href="hierarchy.html"><span>Class Hierarchy</span></a></li>
<li><a href="functions.html"><span>Class Members</span></a></li>
</ul>
</div>
<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1OneBodyDerivInt.html">OneBodyDerivInt</a>
</div>
</div>
<div class="contents">
<h1>sc::OneBodyDerivInt Class Reference</h1><!-- doxytag: class="sc::OneBodyDerivInt" --><!-- doxytag: inherits="sc::RefCount" --><a class="el" href="classsc_1_1OneBodyDerivInt.html" title="OneBodyDerivInt is an abstract base class for objects that compute one body derivative...">OneBodyDerivInt</a> is an abstract base class for objects that compute one body derivative integrals.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="obint_8h_source.html">obint.h</a>></code>
<p>
<div class="dynheader">
Inheritance diagram for sc::OneBodyDerivInt:</div>
<div class="dynsection">
<p><center><img src="classsc_1_1OneBodyDerivInt.png" usemap="#sc::OneBodyDerivInt_map" border="0" alt=""></center>
<map name="sc::OneBodyDerivInt_map">
<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="82,56,237,80">
<area href="classsc_1_1Identity.html" alt="sc::Identity" shape="rect" coords="82,0,237,24">
<area href="classsc_1_1OneBodyDerivIntCCA.html" alt="sc::OneBodyDerivIntCCA" shape="rect" coords="0,168,155,192">
<area href="classsc_1_1OneBodyDerivIntV3.html" alt="sc::OneBodyDerivIntV3" shape="rect" coords="165,168,320,192">
</map>
</div>
<p>
<a href="classsc_1_1OneBodyDerivInt-members.html">List of all members.</a><table border="0" cellpadding="0" cellspacing="0">
<tr><td></td></tr>
<tr><td colspan="2"><br><h2>Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3723ed45ca39811917c0cbdfae4b2455"></a><!-- doxytag: member="sc::OneBodyDerivInt::OneBodyDerivInt" ref="3723ed45ca39811917c0cbdfae4b2455" args="(Integral *, const Ref< GaussianBasisSet > &b)" -->
</td><td class="memItemRight" valign="bottom"><b>OneBodyDerivInt</b> (<a class="el" href="classsc_1_1Integral.html">Integral</a> *, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="546bde6e8096de0414ef88f2afdefa59"></a><!-- doxytag: member="sc::OneBodyDerivInt::OneBodyDerivInt" ref="546bde6e8096de0414ef88f2afdefa59" args="(Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2)" -->
</td><td class="memItemRight" valign="bottom"><b>OneBodyDerivInt</b> (<a class="el" href="classsc_1_1Integral.html">Integral</a> *, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b1, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b2)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4833ce3c3787894f99b0413412412f46"></a><!-- doxytag: member="sc::OneBodyDerivInt::nbasis" ref="4833ce3c3787894f99b0413412412f46" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#4833ce3c3787894f99b0413412412f46">nbasis</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of basis functions on center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="cf79e508ce48ca8fb81f113ea82d0f09"></a><!-- doxytag: member="sc::OneBodyDerivInt::nbasis1" ref="cf79e508ce48ca8fb81f113ea82d0f09" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#cf79e508ce48ca8fb81f113ea82d0f09">nbasis1</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of basis functions on the center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a62c5c3187f89eeaf9283b26845c5dbd"></a><!-- doxytag: member="sc::OneBodyDerivInt::nbasis2" ref="a62c5c3187f89eeaf9283b26845c5dbd" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#a62c5c3187f89eeaf9283b26845c5dbd">nbasis2</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of basis functions on the center two. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9d76cb101bd25a6286c38d8f58a84294"></a><!-- doxytag: member="sc::OneBodyDerivInt::nshell" ref="9d76cb101bd25a6286c38d8f58a84294" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#9d76cb101bd25a6286c38d8f58a84294">nshell</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of shells on center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="2ffc9107ba81e707323d7cf1de051c3a"></a><!-- doxytag: member="sc::OneBodyDerivInt::nshell1" ref="2ffc9107ba81e707323d7cf1de051c3a" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#2ffc9107ba81e707323d7cf1de051c3a">nshell1</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of shells on center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c2c15e47561f046b4b55948a1ba00b46"></a><!-- doxytag: member="sc::OneBodyDerivInt::nshell2" ref="c2c15e47561f046b4b55948a1ba00b46" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#c2c15e47561f046b4b55948a1ba00b46">nshell2</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of shells on center two. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8d125b7f0d94c92d33f9218cac2e7ede"></a><!-- doxytag: member="sc::OneBodyDerivInt::basis" ref="8d125b7f0d94c92d33f9218cac2e7ede" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#8d125b7f0d94c92d33f9218cac2e7ede">basis</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the basis set on center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9f907891658cebfd845aacf2f8804eb9"></a><!-- doxytag: member="sc::OneBodyDerivInt::basis1" ref="9f907891658cebfd845aacf2f8804eb9" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#9f907891658cebfd845aacf2f8804eb9">basis1</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the basis set on center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ef0c51e4998f92863c356b6043196fc4"></a><!-- doxytag: member="sc::OneBodyDerivInt::basis2" ref="ef0c51e4998f92863c356b6043196fc4" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#ef0c51e4998f92863c356b6043196fc4">basis2</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the basis set on center two. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">const double * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#63b372c18daaf45e6ea73fe4d8ac8c10">buffer</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">The computed shell integrals will be put in the buffer returned by this member. <a href="#63b372c18daaf45e6ea73fe4d8ac8c10"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">virtual void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#b941f3733104462e9460edd363595cee">compute_shell</a> (int ish, int jsh, <a class="el" href="classsc_1_1DerivCenters.html">DerivCenters</a> &)=0</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight"><a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> the derivative integrals and place the result in the buffer returned by <a class="el" href="classsc_1_1OneBodyDerivInt.html#63b372c18daaf45e6ea73fe4d8ac8c10" title="The computed shell integrals will be put in the buffer returned by this member.">buffer()</a>. <a href="#b941f3733104462e9460edd363595cee"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">virtual void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyDerivInt.html#61f0cb2ec1d0a450d6034d45726b0516">compute_shell</a> (int ish, int jsh, int center)=0</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight"><a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> the derivative integrals with respect to the given center and place the result in the buffer returned by <a class="el" href="classsc_1_1OneBodyDerivInt.html#63b372c18daaf45e6ea73fe4d8ac8c10" title="The computed shell integrals will be put in the buffer returned by this member.">buffer()</a>. <a href="#61f0cb2ec1d0a450d6034d45726b0516"></a><br></td></tr>
<tr><td colspan="2"><br><h2>Protected Attributes</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ce0e964a9766ace0a7e192d16957a36c"></a><!-- doxytag: member="sc::OneBodyDerivInt::integral_" ref="ce0e964a9766ace0a7e192d16957a36c" args="" -->
<a class="el" href="classsc_1_1Integral.html">Integral</a> * </td><td class="memItemRight" valign="bottom"><b>integral_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="2661e258691b2a9f87ccedf5645b3de3"></a><!-- doxytag: member="sc::OneBodyDerivInt::bs1" ref="2661e258691b2a9f87ccedf5645b3de3" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><b>bs1</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e5a87446f0ad2d3c00604d1813a9cffd"></a><!-- doxytag: member="sc::OneBodyDerivInt::bs2" ref="e5a87446f0ad2d3c00604d1813a9cffd" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><b>bs2</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f616f98f1170973fab249ab0266c8aa1"></a><!-- doxytag: member="sc::OneBodyDerivInt::buffer_" ref="f616f98f1170973fab249ab0266c8aa1" args="" -->
double * </td><td class="memItemRight" valign="bottom"><b>buffer_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="classsc_1_1OneBodyDerivInt.html" title="OneBodyDerivInt is an abstract base class for objects that compute one body derivative...">OneBodyDerivInt</a> is an abstract base class for objects that compute one body derivative integrals.
<p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="63b372c18daaf45e6ea73fe4d8ac8c10"></a><!-- doxytag: member="sc::OneBodyDerivInt::buffer" ref="63b372c18daaf45e6ea73fe4d8ac8c10" args="() const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">const double* sc::OneBodyDerivInt::buffer </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> const</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
The computed shell integrals will be put in the buffer returned by this member.
<p>
</div>
</div><p>
<a class="anchor" name="61f0cb2ec1d0a450d6034d45726b0516"></a><!-- doxytag: member="sc::OneBodyDerivInt::compute_shell" ref="61f0cb2ec1d0a450d6034d45726b0516" args="(int ish, int jsh, int center)=0" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">virtual void sc::OneBodyDerivInt::compute_shell </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>ish</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> <em>jsh</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> <em>center</em></td><td> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td><td><code> [pure virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
<a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> the derivative integrals with respect to the given center and place the result in the buffer returned by <a class="el" href="classsc_1_1OneBodyDerivInt.html#63b372c18daaf45e6ea73fe4d8ac8c10" title="The computed shell integrals will be put in the buffer returned by this member.">buffer()</a>.
<p>
<p>Implemented in <a class="el" href="classsc_1_1OneBodyDerivIntCCA.html#ad854de7ec7daeb5296019cabaed6d7b">sc::OneBodyDerivIntCCA</a>, and <a class="el" href="classsc_1_1OneBodyDerivIntV3.html#8484e1f945676904c04d82d0273e812f">sc::OneBodyDerivIntV3</a>.</p>
</div>
</div><p>
<a class="anchor" name="b941f3733104462e9460edd363595cee"></a><!-- doxytag: member="sc::OneBodyDerivInt::compute_shell" ref="b941f3733104462e9460edd363595cee" args="(int ish, int jsh, DerivCenters &)=0" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">virtual void sc::OneBodyDerivInt::compute_shell </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>ish</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> <em>jsh</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classsc_1_1DerivCenters.html">DerivCenters</a> & </td>
<td class="paramname"></td><td> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td><td><code> [pure virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
<a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> the derivative integrals and place the result in the buffer returned by <a class="el" href="classsc_1_1OneBodyDerivInt.html#63b372c18daaf45e6ea73fe4d8ac8c10" title="The computed shell integrals will be put in the buffer returned by this member.">buffer()</a>.
<p>
<p>Implemented in <a class="el" href="classsc_1_1OneBodyDerivIntCCA.html#967f360f03ed5869768107183cc018bf">sc::OneBodyDerivIntCCA</a>, and <a class="el" href="classsc_1_1OneBodyDerivIntV3.html#224fab238411e2a496598f72706a76c3">sc::OneBodyDerivIntV3</a>.</p>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="obint_8h_source.html">obint.h</a></ul>
</div>
<hr>
<address>
<small>
Generated at Wed Oct 14 14:12:13 2009 for <a
href="http://www.mpqc.org">MPQC</a>
2.3.1 using the documentation package <a
href="http://www.doxygen.org">Doxygen</a>
1.5.9.
</small>
</address>
</body>
</html>
distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
471
