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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1ShellRotation.html">ShellRotation</a>
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<h1>sc::ShellRotation Class Reference</h1><!-- doxytag: class="sc::ShellRotation" --><a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="shellrot_8h_source.html">shellrot.h</a>></code>
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<p>
<a href="classsc_1_1ShellRotation-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">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#2d67fa7a3efd2d9945710635dd545f64">init</a> (int a, <a class="el" href="classsc_1_1SymmetryOperation.html">SymmetryOperation</a> &, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Integral.html">Integral</a> > &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Initialize the <a class="el" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a> for Cartesian functions, given the angular momentum, a symmetry operation, and an <a class="el" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> object. <a href="#2d67fa7a3efd2d9945710635dd545f64"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#8cba52d775fe5f6bb47bd77baf581372">init_pure</a> (int a, <a class="el" href="classsc_1_1SymmetryOperation.html">SymmetryOperation</a> &, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Integral.html">Integral</a> > &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Initialize the <a class="el" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a> for solid harmonic functions, given the angular momentum, a symmetry operation, and an <a class="el" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> object. <a href="#8cba52d775fe5f6bb47bd77baf581372"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5203f81f7c9c7209ef8aeefd3ce0f7aa"></a><!-- doxytag: member="sc::ShellRotation::ShellRotation" ref="5203f81f7c9c7209ef8aeefd3ce0f7aa" args="(int n)" -->
</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#5203f81f7c9c7209ef8aeefd3ce0f7aa">ShellRotation</a> (int n)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Initialize this <a class="el" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a> to hold a n by n transformation. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="7b0b0f8ac210430bb4fc2e1e8a4fe41a"></a><!-- doxytag: member="sc::ShellRotation::ShellRotation" ref="7b0b0f8ac210430bb4fc2e1e8a4fe41a" args="(const ShellRotation &)" -->
</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#7b0b0f8ac210430bb4fc2e1e8a4fe41a">ShellRotation</a> (const <a class="el" href="classsc_1_1ShellRotation.html">ShellRotation</a> &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Initialize this from another <a class="el" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a>. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="2f137cc41446ce0c175497164a79b188"></a><!-- doxytag: member="sc::ShellRotation::ShellRotation" ref="2f137cc41446ce0c175497164a79b188" args="(int a, SymmetryOperation &, const Ref< Integral > &, int pure=0)" -->
</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#2f137cc41446ce0c175497164a79b188">ShellRotation</a> (int a, <a class="el" href="classsc_1_1SymmetryOperation.html">SymmetryOperation</a> &, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Integral.html">Integral</a> > &, int pure=0)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Initialize using init(...) or, if pure is nonzero, init_pure(...). <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3fb480bca71810cea934a647f88d86fc"></a><!-- doxytag: member="sc::ShellRotation::operator=" ref="3fb480bca71810cea934a647f88d86fc" args="(const ShellRotation &)" -->
<a class="el" href="classsc_1_1ShellRotation.html">ShellRotation</a> & </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#3fb480bca71810cea934a647f88d86fc">operator=</a> (const <a class="el" href="classsc_1_1ShellRotation.html">ShellRotation</a> &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Assign this to another shell rotation. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c19d3b127bcfd79e7ee8682324637789"></a><!-- doxytag: member="sc::ShellRotation::am" ref="c19d3b127bcfd79e7ee8682324637789" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#c19d3b127bcfd79e7ee8682324637789">am</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the angular momentum. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="aca6f3ed88964000142d66c6d897cb52"></a><!-- doxytag: member="sc::ShellRotation::dim" ref="aca6f3ed88964000142d66c6d897cb52" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#aca6f3ed88964000142d66c6d897cb52">dim</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of functions in a shell. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="df77c0631f600bd6daa3af967caae0b8"></a><!-- doxytag: member="sc::ShellRotation::operator()" ref="df77c0631f600bd6daa3af967caae0b8" args="(int i, int j)" -->
double & </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#df77c0631f600bd6daa3af967caae0b8">operator()</a> (int i, int j)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return an element of the transform matrix. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ccb640111ab7e8f94f276d3b6a3adcbb"></a><!-- doxytag: member="sc::ShellRotation::operator[]" ref="ccb640111ab7e8f94f276d3b6a3adcbb" args="(int i)" -->
double * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#ccb640111ab7e8f94f276d3b6a3adcbb">operator[]</a> (int i)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a row of the transform matrix. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8f49f36c6471c71846e40f24bf104a88"></a><!-- doxytag: member="sc::ShellRotation::operate" ref="8f49f36c6471c71846e40f24bf104a88" args="(const ShellRotation &rot) const " -->
<a class="el" href="classsc_1_1ShellRotation.html">ShellRotation</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#8f49f36c6471c71846e40f24bf104a88">operate</a> (const <a class="el" href="classsc_1_1ShellRotation.html">ShellRotation</a> &rot) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the result of rot*this. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="80acef646a4d304ee32c279c821d933c"></a><!-- doxytag: member="sc::ShellRotation::transform" ref="80acef646a4d304ee32c279c821d933c" args="(const ShellRotation &rot) const " -->
<a class="el" href="classsc_1_1ShellRotation.html">ShellRotation</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#80acef646a4d304ee32c279c821d933c">transform</a> (const <a class="el" href="classsc_1_1ShellRotation.html">ShellRotation</a> &rot) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the result of rot*this*transpose(rot). <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f096ec5df31a05b94a4130ae847ecc9b"></a><!-- doxytag: member="sc::ShellRotation::trace" ref="f096ec5df31a05b94a4130ae847ecc9b" args="() const " -->
double </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#f096ec5df31a05b94a4130ae847ecc9b">trace</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the trace of the transformation. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ef84e7e96f93b893c2105ddc0d831ef7"></a><!-- doxytag: member="sc::ShellRotation::print" ref="ef84e7e96f93b893c2105ddc0d831ef7" args="() const " -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1ShellRotation.html#ef84e7e96f93b893c2105ddc0d831ef7">print</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Print the object to <a class="el" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0()</a>. <br></td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system.
<p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="2d67fa7a3efd2d9945710635dd545f64"></a><!-- doxytag: member="sc::ShellRotation::init" ref="2d67fa7a3efd2d9945710635dd545f64" args="(int a, SymmetryOperation &, const Ref< Integral > &)" -->
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<td class="memname">void sc::ShellRotation::init </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>a</em>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classsc_1_1SymmetryOperation.html">SymmetryOperation</a> & </td>
<td class="paramname">, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Integral.html">Integral</a> > & </td>
<td class="paramname"></td><td> </td>
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<td></td>
<td>)</td>
<td></td><td></td><td></td>
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<p>
Initialize the <a class="el" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a> for Cartesian functions, given the angular momentum, a symmetry operation, and an <a class="el" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> object.
<p>
</div>
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<a class="anchor" name="8cba52d775fe5f6bb47bd77baf581372"></a><!-- doxytag: member="sc::ShellRotation::init_pure" ref="8cba52d775fe5f6bb47bd77baf581372" args="(int a, SymmetryOperation &, const Ref< Integral > &)" -->
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<td class="memname">void sc::ShellRotation::init_pure </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>a</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classsc_1_1SymmetryOperation.html">SymmetryOperation</a> & </td>
<td class="paramname">, </td>
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<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Integral.html">Integral</a> > & </td>
<td class="paramname"></td><td> </td>
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<td></td>
<td>)</td>
<td></td><td></td><td></td>
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<div class="memdoc">
<p>
Initialize the <a class="el" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a> for solid harmonic functions, given the angular momentum, a symmetry operation, and an <a class="el" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> object.
<p>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="shellrot_8h_source.html">shellrot.h</a></ul>
</div>
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href="http://www.mpqc.org">MPQC</a>
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href="http://www.doxygen.org">Doxygen</a>
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