<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN"> <html><head><meta name="robots" content="noindex"> <meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1"> <title>sc::TwoBodyDerivInt class Reference</title> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body bgcolor="#ffffff"> <!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:18:00 2002 --> <center> <a class="qindex" href="index.html">Main Page</a> <a class="qindex" href="hierarchy.html">Class Hierarchy</a> <a class="qindex" href="annotated.html">Compound List</a> <a class="qindex" href="files.html">File List</a> <a class="qindex" href="functions.html">Compound Members</a> <a class="qindex" href="pages.html">Related Pages</a> </center> <hr><h1>sc::TwoBodyDerivInt Class Reference</h1>This is an abstract base type for classes that compute integrals involving two electrons. <a href="#_details">More...</a> <p> <code>#include <<a class="el" href="tbint_h-source.html">tbint.h</a>></code> <p> Inheritance diagram for sc::TwoBodyDerivInt<p><center><img src="class_sc__TwoBodyDerivInt_inherit_graph.gif" border="0" usemap="#sc::TwoBodyDerivInt_inherit_map" alt="Inheritance graph"></center> <map name="sc::TwoBodyDerivInt_inherit_map"> <area href="class_sc__TwoBodyDerivIntV3.html" shape="rect" coords="14,214,161,232"> <area href="class_sc__RefCount.html" shape="rect" coords="46,80,129,99"> <area href="class_sc__Identity.html" shape="rect" coords="51,14,123,32"> </map> <center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::TwoBodyDerivInt:<p><center><img src="class_sc__TwoBodyDerivInt_coll_graph.gif" border="0" usemap="#sc::TwoBodyDerivInt_coll_map" alt="Collaboration graph"></center> <map name="sc::TwoBodyDerivInt_coll_map"> <area href="class_sc__RefCount.html" shape="rect" coords="441,83,523,102"> <area href="class_sc__DescribedClass.html" shape="rect" coords="357,153,471,171"> <area href="class_sc__Identity.html" shape="rect" coords="446,14,518,33"> <area href="class_sc__Ref.html" shape="rect" coords="14,222,182,241"> <area href="class_sc__Integral.html" shape="rect" coords="239,375,311,394"> <area href="class_sc__RefBase.html" shape="rect" coords="145,153,222,171"> <area href="class_sc__Ref.html" shape="rect" coords="206,222,345,241"> <area href="class_sc__SavableState.html" shape="rect" coords="369,222,470,241"> </map> <center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__TwoBodyDerivInt-members.html">List of all members.</a><table border=0 cellpadding=0 cellspacing=0> <tr><td colspan=2><br><h2>Public Methods</h2></td></tr> <tr><td nowrap align=right valign=top><a name="a0" doxytag="sc::TwoBodyDerivInt::~TwoBodyDerivInt"></a> virtual </td><td valign=bottom><b>~TwoBodyDerivInt</b> ()</td></tr> <tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::TwoBodyDerivInt::nbasis"></a> int </td><td valign=bottom><a class="el" href="class_sc__TwoBodyDerivInt.html#a1">nbasis</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>Return the number of basis functions on center one.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::TwoBodyDerivInt::nshell"></a> int </td><td valign=bottom><a class="el" href="class_sc__TwoBodyDerivInt.html#a6">nshell</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>Return the number of shells on center one.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::TwoBodyDerivInt::basis"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><a class="el" href="class_sc__TwoBodyDerivInt.html#a11">basis</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return the basis set on center one.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a16" doxytag="sc::TwoBodyDerivInt::buffer"></a> const double* </td><td valign=bottom><a class="el" href="class_sc__TwoBodyDerivInt.html#a16">buffer</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>The computed shell integrals will be put in the buffer returned by this member.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a17" doxytag="sc::TwoBodyDerivInt::compute_shell"></a> virtual void </td><td valign=bottom><a class="el" href="class_sc__TwoBodyDerivInt.html#a17">compute_shell</a> (int, int, int, int, <a class="el" href="class_sc__DerivCenters.html">DerivCenters</a> &)=0</td></tr> <tr><td> </td><td><font size=-1><em>Given for shell indices, this will cause the integral buffer to be filled in.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top>virtual int </td><td valign=bottom><a class="el" href="class_sc__TwoBodyDerivInt.html#a18">log2_shell_bound</a> (int=-1, int=-1, int=-1, int=-1)=0</td></tr> <tr><td> </td><td><font size=-1><em>Return log base 2 of the maximum magnitude of any integral in a shell block.</em> <a href="#a18">More...</a><em></em></font><br><br></td></tr> <tr><td colspan="2"><div class="groupHeader"></div></td></tr> <tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::TwoBodyDerivInt::nbasis1"></a> int </td><td valign=bottom><b>nbasis1</b> () const</td></tr> <tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::TwoBodyDerivInt::nbasis2"></a> int </td><td valign=bottom><b>nbasis2</b> () const</td></tr> <tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::TwoBodyDerivInt::nbasis3"></a> int </td><td valign=bottom><b>nbasis3</b> () const</td></tr> <tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::TwoBodyDerivInt::nbasis4"></a> int </td><td valign=bottom><b>nbasis4</b> () const</td></tr> <tr><td colspan="2"><div class="groupHeader"></div></td></tr> <tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::TwoBodyDerivInt::nshell1"></a> int </td><td valign=bottom><b>nshell1</b> () const</td></tr> <tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::TwoBodyDerivInt::nshell2"></a> int </td><td valign=bottom><b>nshell2</b> () const</td></tr> <tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::TwoBodyDerivInt::nshell3"></a> int </td><td valign=bottom><b>nshell3</b> () const</td></tr> <tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::TwoBodyDerivInt::nshell4"></a> int </td><td valign=bottom><b>nshell4</b> () const</td></tr> <tr><td colspan="2"><div class="groupHeader"></div></td></tr> <tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::TwoBodyDerivInt::basis1"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>basis1</b> ()</td></tr> <tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::TwoBodyDerivInt::basis2"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>basis2</b> ()</td></tr> <tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::TwoBodyDerivInt::basis3"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>basis3</b> ()</td></tr> <tr><td nowrap align=right valign=top><a name="a15" doxytag="sc::TwoBodyDerivInt::basis4"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>basis4</b> ()</td></tr> <tr><td colspan=2><br><h2>Protected Methods</h2></td></tr> <tr><td nowrap align=right valign=top><a name="b0" doxytag="sc::TwoBodyDerivInt::TwoBodyDerivInt"></a> </td><td valign=bottom><b>TwoBodyDerivInt</b> (<a class="el" href="class_sc__Integral.html">Integral</a> *integral, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b1, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b2, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b3, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b4)</td></tr> <tr><td colspan=2><br><h2>Protected Attributes</h2></td></tr> <tr><td nowrap align=right valign=top><a name="n0" doxytag="sc::TwoBodyDerivInt::integral_"></a> <a class="el" href="class_sc__Integral.html">Integral</a>* </td><td valign=bottom><b>integral_</b></td></tr> <tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::TwoBodyDerivInt::bs1_"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs1_</b></td></tr> <tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::TwoBodyDerivInt::bs2_"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs2_</b></td></tr> <tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::TwoBodyDerivInt::bs3_"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs3_</b></td></tr> <tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::TwoBodyDerivInt::bs4_"></a> <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs4_</b></td></tr> <tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::TwoBodyDerivInt::buffer_"></a> double* </td><td valign=bottom><b>buffer_</b></td></tr> </table> <hr><a name="_details"></a><h2>Detailed Description</h2> This is an abstract base type for classes that compute integrals involving two electrons. <p> <hr><h2>Member Function Documentation</h2> <a name="a18" doxytag="sc::TwoBodyDerivInt::log2_shell_bound"></a><p> <table width="100%" cellpadding="2" cellspacing="0" border="0"> <tr> <td class="md"> <table cellpadding="0" cellspacing="0" border="0"> <tr> <td nowrap valign="top"><b> int sc::TwoBodyDerivInt::log2_shell_bound ( </b></td> <td valign="bottom"><b> int = -1, </b></td> </tr> <tr> <td></td> <td><b> int = -1, </b></td> </tr> <tr> <td></td> <td><b> int = -1, </b></td> </tr> <tr> <td></td> <td><b> int = -1 )<code> [pure virtual]</code> </b></td> </tr> </table> </td> </tr> </table> <table cellspacing=5 cellpadding=0 border=0> <tr> <td> </td> <td> <p> Return log base 2 of the maximum magnitude of any integral in a shell block. <p> An index of -1 for any argument indicates any shell. <p> Reimplemented in <a class="el" href="class_sc__TwoBodyDerivIntV3.html#a2">sc::TwoBodyDerivIntV3</a>. </td> </tr> </table> <hr>The documentation for this class was generated from the following file:<ul> <li><a class="el" href="tbint_h-source.html">tbint.h</a></ul> <hr> <address> <small> Generated at Mon Oct 14 14:18:00 2002 for <a href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a> 2.1.2 using the documentation package <a href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a> 1.2.5. </small> </address> </body> </html>