<!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::ShellRotation 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 14:17:48 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::ShellRotation Class Reference</h1><a class="el" href="class_sc__Compute.html">Compute</a> the transformation matrices that maps a set of Cartesian functions into to another set of Cartesian functions in a rotated coordinate system. <a href="#_details">More...</a> <p> <code>#include <<a class="el" href="shellrot_h-source.html">shellrot.h</a>></code> <p> <a href="class_sc__ShellRotation-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::ShellRotation::init"></a> void </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a0">init</a> (int a, <a class="el" href="class_sc__SymmetryOperation.html">SymmetryOperation</a> &, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Integral.html">Integral</a> > &)</td></tr> <tr><td> </td><td><font size=-1><em>Initialize the <a class="el" href="class_sc__ShellRotation.html">ShellRotation</a> for Cartesian functions, given the angular momentum, a symmetry operation, and an <a class="el" href="class_sc__Integral.html">Integral</a> object.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::ShellRotation::init_pure"></a> void </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a1">init_pure</a> (int a, <a class="el" href="class_sc__SymmetryOperation.html">SymmetryOperation</a> &, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Integral.html">Integral</a> > &)</td></tr> <tr><td> </td><td><font size=-1><em>Initialize the <a class="el" href="class_sc__ShellRotation.html">ShellRotation</a> for solid harmonic functions, given the angular momentum, a symmetry operation, and an <a class="el" href="class_sc__Integral.html">Integral</a> object.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::ShellRotation::ShellRotation"></a> </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a2">ShellRotation</a> (int n)</td></tr> <tr><td> </td><td><font size=-1><em>Initialize this <a class="el" href="class_sc__ShellRotation.html">ShellRotation</a> to hold a n by n transformation.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::ShellRotation::ShellRotation"></a> </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a3">ShellRotation</a> (const ShellRotation &)</td></tr> <tr><td> </td><td><font size=-1><em>Initialize this from another <a class="el" href="class_sc__ShellRotation.html">ShellRotation</a>.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::ShellRotation::ShellRotation"></a> </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a4">ShellRotation</a> (int a, <a class="el" href="class_sc__SymmetryOperation.html">SymmetryOperation</a> &, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Integral.html">Integral</a> > &, int pure=0)</td></tr> <tr><td> </td><td><font size=-1><em>Initialize using init(...) or, if pure is nonzero, init_pure(...).</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::ShellRotation::~ShellRotation"></a> virtual </td><td valign=bottom><b>~ShellRotation</b> ()</td></tr> <tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::ShellRotation::operator="></a> ShellRotation& </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a6">operator=</a> (const ShellRotation &)</td></tr> <tr><td> </td><td><font size=-1><em>Assign this to another shell rotation.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::ShellRotation::am"></a> int </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a7">am</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>Return the angular momentum.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::ShellRotation::dim"></a> int </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a8">dim</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>Return the number of functions in a shell.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::ShellRotation::operator()"></a> double& </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a9">operator()</a> (int i, int j)</td></tr> <tr><td> </td><td><font size=-1><em>Return an element of the transform matrix.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::ShellRotation::operator[]"></a> double* </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a10">operator[]</a> (int i)</td></tr> <tr><td> </td><td><font size=-1><em>Return a row of the transform matrix.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::ShellRotation::operate"></a> ShellRotation </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a11">operate</a> (const ShellRotation &rot) const</td></tr> <tr><td> </td><td><font size=-1><em>Returns the result of rot*this.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::ShellRotation::transform"></a> ShellRotation </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a12">transform</a> (const ShellRotation &rot) const</td></tr> <tr><td> </td><td><font size=-1><em>Returns the result of rot*this*transpose(rot).</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::ShellRotation::trace"></a> double </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a13">trace</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>Return the trace of the transformation.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::ShellRotation::print"></a> void </td><td valign=bottom><a class="el" href="class_sc__ShellRotation.html#a14">print</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>Print the object to <a class="el" href="class_sc__ExEnv.html#d10">ExEnv::out0</a>().</em></font><br><br></td></tr> </table> <hr><a name="_details"></a><h2>Detailed Description</h2> <a class="el" href="class_sc__Compute.html">Compute</a> the transformation matrices that maps a set of Cartesian functions into to another set of Cartesian functions in a rotated coordinate system. <p> <hr>The documentation for this class was generated from the following file:<ul> <li><a class="el" href="shellrot_h-source.html">shellrot.h</a></ul> <hr> <address> <small> Generated at Mon Oct 14 14:17:48 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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