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<hr><h1>sc::SOBasis Class Reference</h1>A <a class="el" href="class_sc__SOBasis.html">SOBasis</a> object describes the transformation from an atomic orbital basis to a symmetry orbital basis.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="sobasis_h-source.html">sobasis.h</a>></code>
<p>
Inheritance diagram for sc::SOBasis<p><center><img src="class_sc__SOBasis_inherit_graph.gif" border="0" usemap="#sc::SOBasis_inherit_map" alt="Inheritance graph"></center>
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::SOBasis:<p><center><img src="class_sc__SOBasis_coll_graph.gif" border="0" usemap="#sc::SOBasis_coll_map" alt="Collaboration graph"></center>
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__SOBasis-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::SOBasis::SOBasis"></a>
</td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a0">SOBasis</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</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>Create an <a class="el" href="class_sc__SOBasis.html">SOBasis</a> object given a <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> and <a class="el" href="class_sc__Integral.html">Integral</a> objects.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::SOBasis::~SOBasis"></a>
</td><td valign=bottom><b>~SOBasis</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::SOBasis::nshell"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a2">nshell</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of shells.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::SOBasis::nirrep"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a3">nirrep</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of irreps.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::SOBasis::ncomponent"></a>
int </td><td valign=bottom><b>ncomponent</b> (int iirrep) const</td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::SOBasis::nfunction_in_irrep"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a5">nfunction_in_irrep</a> (int irrep) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of functions in the given irrep.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::SOBasis::function_offset_for_irrep"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a6">function_offset_for_irrep</a> (int irrep) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the offset for the first function of the given irrep.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::SOBasis::nfunction"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a7">nfunction</a> (int ishell) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of functions in the given shell.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::SOBasis::naofunction"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a8">naofunction</a> (int ishell) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of functions in the AO shell that make up the given SO shell.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::SOBasis::nfunction"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a9">nfunction</a> (int ishell, int iirrep) const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the number of functions in the shell in a given irrep.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::SOBasis::max_nfunction_in_shell"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a10">max_nfunction_in_shell</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the maximum number of functions in a shell (summed over all irreps).</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a11">function_offset_within_shell</a> (int ishell, int iirrep) const</td></tr>
<tr><td> </td><td><font size=-1><em>Normally, SO shell numbering starts at zero within each irrep.</em> <a href="#a11">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::SOBasis::function"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a12">function</a> (int ishell)</td></tr>
<tr><td> </td><td><font size=-1><em>Convert the SO shell number to the overall number of the first function within that shell.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::SOBasis::irrep"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a13">irrep</a> (int ishell, int ifunc) const</td></tr>
<tr><td> </td><td><font size=-1><em>Convert SO shell and function number within shell to irrep.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::SOBasis::function_within_irrep"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a14">function_within_irrep</a> (int ishell, int ifunc) const</td></tr>
<tr><td> </td><td><font size=-1><em>Convert SO shell and function number to number within irrep.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a15" doxytag="sc::SOBasis::trans"></a>
const <a class="el" href="class_sc__SOTransform.html">SOTransform</a>& </td><td valign=bottom><a class="el" href="class_sc__SOBasis.html#a15">trans</a> (int i) const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the <a class="el" href="class_sc__SOTransform.html">SOTransform</a> object for the given shell.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a16" doxytag="sc::SOBasis::print"></a>
void </td><td valign=bottom><b>print</b> (std::ostream &o=ExEnv::out0()) const</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::SOBasis::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><b>basis_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::SOBasis::nshell_"></a>
int </td><td valign=bottom><b>nshell_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::SOBasis::nirrep_"></a>
int </td><td valign=bottom><b>nirrep_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::SOBasis::ncomp_"></a>
int* </td><td valign=bottom><b>ncomp_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::SOBasis::nfunc_"></a>
int** </td><td valign=bottom><b>nfunc_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::SOBasis::naofunc_"></a>
int* </td><td valign=bottom><b>naofunc_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::SOBasis::funcoff_"></a>
int** </td><td valign=bottom><b>funcoff_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n7" doxytag="sc::SOBasis::nfunc_in_irrep_"></a>
int* </td><td valign=bottom><b>nfunc_in_irrep_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n8" doxytag="sc::SOBasis::func_"></a>
int* </td><td valign=bottom><b>func_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n9" doxytag="sc::SOBasis::irrep_"></a>
int* </td><td valign=bottom><b>irrep_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n10" doxytag="sc::SOBasis::func_within_irrep_"></a>
int* </td><td valign=bottom><b>func_within_irrep_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n11" doxytag="sc::SOBasis::trans_"></a>
<a class="el" href="class_sc__SOTransform.html">SOTransform</a>* </td><td valign=bottom><b>trans_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
A <a class="el" href="class_sc__SOBasis.html">SOBasis</a> object describes the transformation from an atomic orbital basis to a symmetry orbital basis.
<p>
<hr><h2>Member Function Documentation</h2>
<a name="a11" doxytag="sc::SOBasis::function_offset_within_shell"></a><p>
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<td nowrap valign="top"><b>
int sc::SOBasis::function_offset_within_shell (
</b></td>
<td valign="bottom"><b>
int <em>ishell</em>,
</b></td>
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<td></td>
<td><b>
int <em>iirrep</em> ) const<code> [inline]</code>
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<td>
<p>
Normally, SO shell numbering starts at zero within each irrep.
<p>
This returns an offset to make SO shell numbers unique within the shell. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="sobasis_h-source.html">sobasis.h</a></ul>
<hr>
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