<!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::DerivCenters 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 14:16:50 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::DerivCenters Class Reference</h1><a class="el" href="class_sc__DerivCenters.html">DerivCenters</a> keeps track the centers that derivatives are taken with respect to. <a href="#_details">More...</a> <p> <code>#include <<a class="el" href="dercent_h-source.html">dercent.h</a>></code> <p> <a href="class_sc__DerivCenters-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::DerivCenters::DerivCenters"></a> </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a0">DerivCenters</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>These are used by the <a class="el" href="class_sc__Integral.html">Integral</a> specializations to initializes the <a class="el" href="class_sc__DerivCenters.html">DerivCenters</a> structure.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::DerivCenters::clear"></a> void </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a1">clear</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Clear the list of centers.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::DerivCenters::add_center"></a> void </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a2">add_center</a> (int center, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &, int shell)</td></tr> <tr><td> </td><td><font size=-1><em>Add a center for which derivatives will be computed.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::DerivCenters::add_omitted"></a> void </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a3">add_omitted</a> (int center, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &, int shell)</td></tr> <tr><td> </td><td><font size=-1><em>Add a center for which derivatives will not be computed.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::DerivCenters::add_center"></a> void </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a4">add_center</a> (int center, int atom)</td></tr> <tr><td> </td><td><font size=-1><em>Add a center for which derivatives will be computed.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::DerivCenters::add_omitted"></a> void </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a5">add_omitted</a> (int center, int atom)</td></tr> <tr><td> </td><td><font size=-1><em>Add a center for which derivatives will not be computed.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::DerivCenters::n"></a> int </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a6">n</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>The number of unique centers minus one.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::DerivCenters::center"></a> int </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a7">center</a> (int i) const</td></tr> <tr><td> </td><td><font size=-1><em>The center number.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::DerivCenters::atom"></a> int </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a8">atom</a> (int i) const</td></tr> <tr><td> </td><td><font size=-1><em>The atom number.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::DerivCenters::omitted_center"></a> int </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a9">omitted_center</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>The center that is omitted from the integral buffer.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::DerivCenters::has_omitted_center"></a> int </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a10">has_omitted_center</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>Returns 1 if there is an omitted center.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::DerivCenters::omitted_atom"></a> int </td><td valign=bottom><a class="el" href="class_sc__DerivCenters.html#a11">omitted_atom</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>The atom that is omitted from the integral buffer.</em></font><br><br></td></tr> </table> <hr><a name="_details"></a><h2>Detailed Description</h2> <a class="el" href="class_sc__DerivCenters.html">DerivCenters</a> keeps track the centers that derivatives are taken with respect to. <p> <hr>The documentation for this class was generated from the following file:<ul> <li><a class="el" href="dercent_h-source.html">dercent.h</a></ul> <hr> <address> <small> Generated at Mon Oct 14 14:16:50 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>
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