<!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::BeckeIntegrationWeight 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 14:16:43 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::BeckeIntegrationWeight Class Reference</h1>Implements Becke's integration weight scheme. <a href="#_details">More...</a> <p> <code>#include <<a class="el" href="integrator_h-source.html">integrator.h</a>></code> <p> Inheritance diagram for sc::BeckeIntegrationWeight<p><center><img src="class_sc__BeckeIntegrationWeight_inherit_graph.gif" border="0" usemap="#sc::BeckeIntegrationWeight_inherit_map" alt="Inheritance graph"></center> <map name="sc::BeckeIntegrationWeight_inherit_map"> <area href="class_sc__IntegrationWeight.html" shape="rect" coords="31,280,159,299"> <area href="class_sc__SavableState.html" shape="rect" coords="45,213,146,232"> <area href="class_sc__DescribedClass.html" shape="rect" coords="38,147,153,165"> <area href="class_sc__RefCount.html" shape="rect" coords="54,80,137,99"> <area href="class_sc__Identity.html" shape="rect" coords="59,13,131,32"> </map> <center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::BeckeIntegrationWeight:<p><center><img src="class_sc__BeckeIntegrationWeight_coll_graph.gif" border="0" usemap="#sc::BeckeIntegrationWeight_coll_map" alt="Collaboration graph"></center> <map name="sc::BeckeIntegrationWeight_coll_map"> <area href="class_sc__IntegrationWeight.html" shape="rect" coords="57,304,185,323"> <area href="class_sc__SavableState.html" shape="rect" coords="21,221,122,240"> <area href="class_sc__DescribedClass.html" shape="rect" coords="14,152,129,171"> <area href="class_sc__RefCount.html" shape="rect" coords="30,83,113,101"> <area href="class_sc__Identity.html" shape="rect" coords="35,13,107,32"> <area href="class_sc__Ref.html" shape="rect" coords="146,221,269,240"> <area href="class_sc__RefBase.html" shape="rect" coords="169,152,246,171"> </map> <center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__BeckeIntegrationWeight-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::BeckeIntegrationWeight::BeckeIntegrationWeight"></a> </td><td valign=bottom><b>BeckeIntegrationWeight</b> ()</td></tr> <tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::BeckeIntegrationWeight::BeckeIntegrationWeight"></a> </td><td valign=bottom><b>BeckeIntegrationWeight</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > &)</td></tr> <tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::BeckeIntegrationWeight::BeckeIntegrationWeight"></a> </td><td valign=bottom><b>BeckeIntegrationWeight</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr> <tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::BeckeIntegrationWeight::~BeckeIntegrationWeight"></a> </td><td valign=bottom><b>~BeckeIntegrationWeight</b> ()</td></tr> <tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__BeckeIntegrationWeight.html#a4">save_data_state</a> (<a class="el" href="class_sc__StateOut.html">StateOut</a> &)</td></tr> <tr><td> </td><td><font size=-1><em>Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">StateIn</a> CTOR initializes them.</em> <a href="#a4">More...</a><em></em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::BeckeIntegrationWeight::init"></a> void </td><td valign=bottom><a class="el" href="class_sc__BeckeIntegrationWeight.html#a5">init</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Molecule.html">Molecule</a> > &, double tolerance)</td></tr> <tr><td> </td><td><font size=-1><em>Initialize the integration weight object.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::BeckeIntegrationWeight::done"></a> void </td><td valign=bottom><a class="el" href="class_sc__BeckeIntegrationWeight.html#a6">done</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Called when finished with the integration weight object.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top>double </td><td valign=bottom><a class="el" href="class_sc__BeckeIntegrationWeight.html#a7">w</a> (int center, SCVector3 &point, double *grad_w=0)</td></tr> <tr><td> </td><td><font size=-1><em>Computes the weight for a given center at a given point in space.</em> <a href="#a7">More...</a><em></em></font><br><br></td></tr> </table> <hr><a name="_details"></a><h2>Detailed Description</h2> Implements Becke's integration weight scheme. <p> <hr><h2>Member Function Documentation</h2> <a name="a4" doxytag="sc::BeckeIntegrationWeight::save_data_state"></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> void sc::BeckeIntegrationWeight::save_data_state ( </b></td> <td valign="bottom"><b> <a class="el" href="class_sc__StateOut.html">StateOut</a> & <em>s</em> )<code> [virtual]</code> </b></td> </tr> </table> </td> </tr> </table> <table cellspacing=5 cellpadding=0 border=0> <tr> <td> </td> <td> <p> Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">StateIn</a> CTOR initializes them. <p> This must be implemented by the derived class if the class has data. <p> Reimplemented from <a class="el" href="class_sc__IntegrationWeight.html#a4">sc::IntegrationWeight</a>. </td> </tr> </table> <a name="a7" doxytag="sc::BeckeIntegrationWeight::w"></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> double sc::BeckeIntegrationWeight::w ( </b></td> <td valign="bottom"><b> int <em>center</em>, </b></td> </tr> <tr> <td></td> <td><b> SCVector3 & <em>point</em>, </b></td> </tr> <tr> <td></td> <td><b> double * <em>grad_w</em> = 0 )<code> [virtual]</code> </b></td> </tr> </table> </td> </tr> </table> <table cellspacing=5 cellpadding=0 border=0> <tr> <td> </td> <td> <p> Computes the weight for a given center at a given point in space. <p> Derivatives of the weigth with respect to nuclear coordinates are optionally returned in grad_w. This must be called after init, but before done. It must also be thread-safe. <p> Reimplemented from <a class="el" href="class_sc__IntegrationWeight.html#a9">sc::IntegrationWeight</a>. </td> </tr> </table> <hr>The documentation for this class was generated from the following file:<ul> <li><a class="el" href="integrator_h-source.html">integrator.h</a></ul> <hr> <address> <small> Generated at Mon Oct 14 14:16:44 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>