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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1SOBasis.html">SOBasis</a>
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<h1>sc::SOBasis Class Reference</h1><!-- doxytag: class="sc::SOBasis" --><!-- doxytag: inherits="sc::RefCount" -->A <a class="el" href="classsc_1_1SOBasis.html" title="A SOBasis object describes the transformation from an atomic orbital basis to a symmetry...">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_8h_source.html">sobasis.h</a>></code>
<p>
<div class="dynheader">
Inheritance diagram for sc::SOBasis:</div>
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<p><center><img src="classsc_1_1SOBasis.png" usemap="#sc::SOBasis_map" border="0" alt=""></center>
<map name="sc::SOBasis_map">
<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,83,80">
<area href="classsc_1_1Identity.html" alt="sc::Identity" shape="rect" coords="0,0,83,24">
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<a href="classsc_1_1SOBasis-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"><a class="anchor" name="0566d525717f42159df528d48256b610"></a><!-- doxytag: member="sc::SOBasis::SOBasis" ref="0566d525717f42159df528d48256b610" args="(const Ref< GaussianBasisSet > &, const Ref< Integral > &)" -->
</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#0566d525717f42159df528d48256b610">SOBasis</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</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">Create an <a class="el" href="classsc_1_1SOBasis.html" title="A SOBasis object describes the transformation from an atomic orbital basis to a symmetry...">SOBasis</a> object given a <a class="el" href="classsc_1_1GaussianBasisSet.html" title="The GaussianBasisSet class is used describe a basis set composed of atomic gaussian...">GaussianBasisSet</a> and <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> objects. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="44790d34ba049997d638108ae0fe9969"></a><!-- doxytag: member="sc::SOBasis::nshell" ref="44790d34ba049997d638108ae0fe9969" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#44790d34ba049997d638108ae0fe9969">nshell</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of shells. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3a76ad4fed7339e1148894cf23f88d57"></a><!-- doxytag: member="sc::SOBasis::nirrep" ref="3a76ad4fed7339e1148894cf23f88d57" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#3a76ad4fed7339e1148894cf23f88d57">nirrep</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of irreps. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ac311ffa1f912fa91483c9ba63939926"></a><!-- doxytag: member="sc::SOBasis::ncomponent" ref="ac311ffa1f912fa91483c9ba63939926" args="(int iirrep) const " -->
int </td><td class="memItemRight" valign="bottom"><b>ncomponent</b> (int iirrep) const </td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="1de40f457ec62b3c27ddf27a3818d70c"></a><!-- doxytag: member="sc::SOBasis::nfunction_in_irrep" ref="1de40f457ec62b3c27ddf27a3818d70c" args="(int irrep) const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#1de40f457ec62b3c27ddf27a3818d70c">nfunction_in_irrep</a> (int irrep) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of functions in the given irrep. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="21911ecb6c35c40e2d3b4693b92a56a0"></a><!-- doxytag: member="sc::SOBasis::function_offset_for_irrep" ref="21911ecb6c35c40e2d3b4693b92a56a0" args="(int irrep) const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#21911ecb6c35c40e2d3b4693b92a56a0">function_offset_for_irrep</a> (int irrep) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the offset for the first function of the given irrep. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="63c3ceb855b999f11cbbcd419e5fcf99"></a><!-- doxytag: member="sc::SOBasis::nfunction" ref="63c3ceb855b999f11cbbcd419e5fcf99" args="(int ishell) const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#63c3ceb855b999f11cbbcd419e5fcf99">nfunction</a> (int ishell) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of functions in the given shell. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#2efe168a72cf14b3f91830ccbd4aa117">naofunction</a> (int ishell) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of functions in the AO shell that make up the given SO shell. <a href="#2efe168a72cf14b3f91830ccbd4aa117"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e868f2a3a4e31e58618128cf27a70a01"></a><!-- doxytag: member="sc::SOBasis::nfunction" ref="e868f2a3a4e31e58618128cf27a70a01" args="(int ishell, int iirrep) const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#e868f2a3a4e31e58618128cf27a70a01">nfunction</a> (int ishell, int iirrep) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the number of functions in the shell in a given irrep. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9590b1335e617e0763b34ffd2933b02e"></a><!-- doxytag: member="sc::SOBasis::max_nfunction_in_shell" ref="9590b1335e617e0763b34ffd2933b02e" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#9590b1335e617e0763b34ffd2933b02e">max_nfunction_in_shell</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the maximum number of functions in a shell (summed over all irreps). <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#aa1e057a3ec1f98a0cb1cb9d01283532">function_offset_within_shell</a> (int ishell, int iirrep) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Normally, SO shell numbering starts at zero within each irrep. <a href="#aa1e057a3ec1f98a0cb1cb9d01283532"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#7a32eb6b98192147fb779a1311142c70">function</a> (int ishell)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Convert the SO shell number to the overall number of the first function within that shell. <a href="#7a32eb6b98192147fb779a1311142c70"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e2d5b4bff4de5e86f221259f60073535"></a><!-- doxytag: member="sc::SOBasis::irrep" ref="e2d5b4bff4de5e86f221259f60073535" args="(int ishell, int ifunc) const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#e2d5b4bff4de5e86f221259f60073535">irrep</a> (int ishell, int ifunc) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Convert SO shell and function number within shell to irrep. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="12b80e71b2429e0844033a16ddb802e8"></a><!-- doxytag: member="sc::SOBasis::function_within_irrep" ref="12b80e71b2429e0844033a16ddb802e8" args="(int ishell, int ifunc) const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#12b80e71b2429e0844033a16ddb802e8">function_within_irrep</a> (int ishell, int ifunc) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Convert SO shell and function number to number within irrep. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d5376ac16494cb7173c5c5647496a914"></a><!-- doxytag: member="sc::SOBasis::trans" ref="d5376ac16494cb7173c5c5647496a914" args="(int i) const " -->
const <a class="el" href="classsc_1_1SOTransform.html">SOTransform</a> & </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SOBasis.html#d5376ac16494cb7173c5c5647496a914">trans</a> (int i) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the <a class="el" href="classsc_1_1SOTransform.html" title="SOTransform maintains a list of AO shells that are be used to compute the SO.">SOTransform</a> object for the given shell. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="abe7f26142f54fb6c503ef923831365c"></a><!-- doxytag: member="sc::SOBasis::print" ref="abe7f26142f54fb6c503ef923831365c" args="(std::ostream &o=ExEnv::out0()) const " -->
void </td><td class="memItemRight" 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 class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9be8535a3686f776002b7dec142d036b"></a><!-- doxytag: member="sc::SOBasis::basis_" ref="9be8535a3686f776002b7dec142d036b" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><b>basis_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="7a24f9514861060489d2fde7e5ac5232"></a><!-- doxytag: member="sc::SOBasis::nshell_" ref="7a24f9514861060489d2fde7e5ac5232" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>nshell_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9353fd65a4345a9a197d7859190da765"></a><!-- doxytag: member="sc::SOBasis::nirrep_" ref="9353fd65a4345a9a197d7859190da765" args="" -->
int </td><td class="memItemRight" valign="bottom"><b>nirrep_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="93ae7af0400aaa7dbb6f7670fc40d904"></a><!-- doxytag: member="sc::SOBasis::ncomp_" ref="93ae7af0400aaa7dbb6f7670fc40d904" args="" -->
int * </td><td class="memItemRight" valign="bottom"><b>ncomp_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c3791298b4d5ebc082e2e2ec7b9137df"></a><!-- doxytag: member="sc::SOBasis::nfunc_" ref="c3791298b4d5ebc082e2e2ec7b9137df" args="" -->
int ** </td><td class="memItemRight" valign="bottom"><b>nfunc_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a2abda5c67b456849d0c37d77841469b"></a><!-- doxytag: member="sc::SOBasis::naofunc_" ref="a2abda5c67b456849d0c37d77841469b" args="" -->
int * </td><td class="memItemRight" valign="bottom"><b>naofunc_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e031058bf3f9e70417e516c0990aa656"></a><!-- doxytag: member="sc::SOBasis::funcoff_" ref="e031058bf3f9e70417e516c0990aa656" args="" -->
int ** </td><td class="memItemRight" valign="bottom"><b>funcoff_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0eba5d7aee3736dacf46138aa17e8eba"></a><!-- doxytag: member="sc::SOBasis::nfunc_in_irrep_" ref="0eba5d7aee3736dacf46138aa17e8eba" args="" -->
int * </td><td class="memItemRight" valign="bottom"><b>nfunc_in_irrep_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="aad4447ed12ab5e411b73bf9cecb5844"></a><!-- doxytag: member="sc::SOBasis::func_" ref="aad4447ed12ab5e411b73bf9cecb5844" args="" -->
int * </td><td class="memItemRight" valign="bottom"><b>func_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d1afc2e14540b983f7ae23da13bb9604"></a><!-- doxytag: member="sc::SOBasis::irrep_" ref="d1afc2e14540b983f7ae23da13bb9604" args="" -->
int * </td><td class="memItemRight" valign="bottom"><b>irrep_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4e41a3e05832154616dd34dac68154fd"></a><!-- doxytag: member="sc::SOBasis::func_within_irrep_" ref="4e41a3e05832154616dd34dac68154fd" args="" -->
int * </td><td class="memItemRight" valign="bottom"><b>func_within_irrep_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9d15ffcd95826419ffe9379d2ae3cd4c"></a><!-- doxytag: member="sc::SOBasis::trans_" ref="9d15ffcd95826419ffe9379d2ae3cd4c" args="" -->
<a class="el" href="classsc_1_1SOTransform.html">SOTransform</a> * </td><td class="memItemRight" valign="bottom"><b>trans_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
A <a class="el" href="classsc_1_1SOBasis.html" title="A SOBasis object describes the transformation from an atomic orbital basis to a symmetry...">SOBasis</a> object describes the transformation from an atomic orbital basis to a symmetry orbital basis.
<p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="7a32eb6b98192147fb779a1311142c70"></a><!-- doxytag: member="sc::SOBasis::function" ref="7a32eb6b98192147fb779a1311142c70" args="(int ishell)" -->
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<td class="memname">int sc::SOBasis::function </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>ishell</em> </td>
<td> ) </td>
<td><code> [inline]</code></td>
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</table>
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<div class="memdoc">
<p>
Convert the SO shell number to the overall number of the first function within that shell.
<p>
</div>
</div><p>
<a class="anchor" name="aa1e057a3ec1f98a0cb1cb9d01283532"></a><!-- doxytag: member="sc::SOBasis::function_offset_within_shell" ref="aa1e057a3ec1f98a0cb1cb9d01283532" args="(int ishell, int iirrep) const " -->
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<td class="memname">int sc::SOBasis::function_offset_within_shell </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>ishell</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> <em>iirrep</em></td><td> </td>
</tr>
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<td></td>
<td>)</td>
<td></td><td></td><td> const<code> [inline]</code></td>
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<div class="memdoc">
<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.
</div>
</div><p>
<a class="anchor" name="2efe168a72cf14b3f91830ccbd4aa117"></a><!-- doxytag: member="sc::SOBasis::naofunction" ref="2efe168a72cf14b3f91830ccbd4aa117" args="(int ishell) const " -->
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<td class="memname">int sc::SOBasis::naofunction </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>ishell</em> </td>
<td> ) </td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Return the number of functions in the AO shell that make up the given SO shell.
<p>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="sobasis_8h_source.html">sobasis.h</a></ul>
</div>
<hr>
<address>
<small>
Generated at Wed Oct 14 14:12:13 2009 for <a
href="http://www.mpqc.org">MPQC</a>
2.3.1 using the documentation package <a
href="http://www.doxygen.org">Doxygen</a>
1.5.9.
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