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<div class="navpath"><b>MPQC</b>::<a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html">GaussianBasis_Shell_impl</a>
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<h1>MPQC::GaussianBasis_Shell_impl Class Reference</h1><!-- doxytag: class="MPQC::GaussianBasis_Shell_impl" -->Symbol "MPQC.GaussianBasis_Shell" (version 0.2).
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="MPQC__GaussianBasis__Shell__Impl_8hh_source.html">MPQC_GaussianBasis_Shell_Impl.hh</a>></code>
<p>
<p>
<a href="classMPQC_1_1GaussianBasis__Shell__impl-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="97f809b32e7f262a2244d0febe779b0e"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::GaussianBasis_Shell_impl" ref="97f809b32e7f262a2244d0febe779b0e" args="(struct MPQC_GaussianBasis_Shell__object *s)" -->
</td><td class="memItemRight" valign="bottom"><b>GaussianBasis_Shell_impl</b> (struct MPQC_GaussianBasis_Shell__object *s)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e4fa198454ee95caad978fa8e5035629"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::_ctor" ref="e4fa198454ee95caad978fa8e5035629" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>_ctor</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d2494e6b8bb1542753e25613b4c405ee"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::_dtor" ref="d2494e6b8bb1542753e25613b4c405ee" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>_dtor</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0dcb9fb53e6205ad3abb3ca750dba1b7"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::initialize" ref="0dcb9fb53e6205ad3abb3ca750dba1b7" args="(void *scshell)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html#0dcb9fb53e6205ad3abb3ca750dba1b7">initialize</a> (void *scshell) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">user defined non-static method. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int64_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html#da52d5baa282a9c642176f54b7420631">get_n_contraction</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the number of contractions in the shell. <a href="#da52d5baa282a9c642176f54b7420631"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int64_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html#4278ced81790e8b2564a6f9f90c2551e">get_n_primitive</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the number of primitives in the shell. <a href="#4278ced81790e8b2564a6f9f90c2551e"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html#cf8c06781b4ebabe24e986994bed3a8e">get_contraction_coef</a> (int64_t connum, int64_t expnum) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the coefficient for an unnormalized primitive in a contraction. <a href="#cf8c06781b4ebabe24e986994bed3a8e"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html#74061b928839e7ef6e723335d9df9a75">get_exponent</a> (int64_t expnum) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the exponent for a primitive. <a href="#74061b928839e7ef6e723335d9df9a75"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int64_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html#af6291521d692c6ae48f830558d3fe77">get_angular_momentum</a> (int64_t connum) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the angular momentum for a single contraction. <a href="#af6291521d692c6ae48f830558d3fe77"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int64_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html#574faa32ab5a52e31a64116d4baa9772">get_max_angular_momentum</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the max angular momentum of any contraction in the shell. <a href="#574faa32ab5a52e31a64116d4baa9772"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::GaussianBasis::AngularType </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html#5329db9ccae67572d61321acaf2abc4c">get_contraction_angular_type</a> (int64_t connum) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the angular type for a single contraction. <a href="#5329db9ccae67572d61321acaf2abc4c"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::GaussianBasis::AngularType </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html#122b75d8548c954c6b2acea308a873b8">get_angular_type</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the angular type for the shell. <a href="#122b75d8548c954c6b2acea308a873b8"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="35e2ff824088e17982cf161fbd0c1cd4"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::print_shell" ref="35e2ff824088e17982cf161fbd0c1cd4" args="()" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html#35e2ff824088e17982cf161fbd0c1cd4">print_shell</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Print the shell data. <br></td></tr>
<tr><td colspan="2"><br><h2>Static Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="cce088a095d387fba4b2a34acd6f0564"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::_load" ref="cce088a095d387fba4b2a34acd6f0564" args="()" -->
static void </td><td class="memItemRight" valign="bottom"><b>_load</b> ()</td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
Symbol "MPQC.GaussianBasis_Shell" (version 0.2).
<p>
<a class="el" href="classMPQC_1_1GaussianBasis__Shell__impl.html" title="Symbol "MPQC.GaussianBasis_Shell" (version 0.2).">GaussianBasis_Shell_impl</a> implements a class interface for gaussian shell data.<p>
This is an implementation of a SIDL interface. The stub code is generated by the Babel tool. Do not make modifications outside of splicer blocks, as these will be lost. This is a server implementation for a Babel class, the Babel client code is provided by the cca-chem-generic package. <hr><h2>Member Function Documentation</h2>
<a class="anchor" name="af6291521d692c6ae48f830558d3fe77"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::get_angular_momentum" ref="af6291521d692c6ae48f830558d3fe77" args="(int64_t connum)" -->
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<td class="memname">int64_t MPQC::GaussianBasis_Shell_impl::get_angular_momentum </td>
<td>(</td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>connum</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the angular momentum for a single contraction.
<p>
<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>connum</em> </td><td>Contraction number. </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Angular momentum value. </dd></dl>
</div>
</div><p>
<a class="anchor" name="122b75d8548c954c6b2acea308a873b8"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::get_angular_type" ref="122b75d8548c954c6b2acea308a873b8" args="()" -->
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<td class="memname">::Chemistry::QC::GaussianBasis::AngularType MPQC::GaussianBasis_Shell_impl::get_angular_type </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
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<div class="memdoc">
<p>
Get the angular type for the shell.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>enum AngularType {CARTESIAN,SPHERICAL,MIXED} </dd></dl>
</div>
</div><p>
<a class="anchor" name="5329db9ccae67572d61321acaf2abc4c"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::get_contraction_angular_type" ref="5329db9ccae67572d61321acaf2abc4c" args="(int64_t connum)" -->
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<td class="memname">::Chemistry::QC::GaussianBasis::AngularType MPQC::GaussianBasis_Shell_impl::get_contraction_angular_type </td>
<td>(</td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>connum</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the angular type for a single contraction.
<p>
<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>connum</em> </td><td>Contraction number. </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>enum AngularType {CARTESIAN,SPHERICAL,MIXED} </dd></dl>
</div>
</div><p>
<a class="anchor" name="cf8c06781b4ebabe24e986994bed3a8e"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::get_contraction_coef" ref="cf8c06781b4ebabe24e986994bed3a8e" args="(int64_t connum, int64_t expnum)" -->
<div class="memitem">
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<td class="memname">double MPQC::GaussianBasis_Shell_impl::get_contraction_coef </td>
<td>(</td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>connum</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>expnum</em></td><td> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td><td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the coefficient for an unnormalized primitive in a contraction.
<p>
<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>connum</em> </td><td>Contraction number. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>expnum</em> </td><td>Primitive number. </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>The contraction coefficient. </dd></dl>
</div>
</div><p>
<a class="anchor" name="74061b928839e7ef6e723335d9df9a75"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::get_exponent" ref="74061b928839e7ef6e723335d9df9a75" args="(int64_t expnum)" -->
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<td class="memname">double MPQC::GaussianBasis_Shell_impl::get_exponent </td>
<td>(</td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>expnum</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the exponent for a primitive.
<p>
<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>expnum</em> </td><td>The primitive number. </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>The exponent. </dd></dl>
</div>
</div><p>
<a class="anchor" name="574faa32ab5a52e31a64116d4baa9772"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::get_max_angular_momentum" ref="574faa32ab5a52e31a64116d4baa9772" args="()" -->
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<td class="memname">int64_t MPQC::GaussianBasis_Shell_impl::get_max_angular_momentum </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the max angular momentum of any contraction in the shell.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Maximum angular momentum value. </dd></dl>
</div>
</div><p>
<a class="anchor" name="da52d5baa282a9c642176f54b7420631"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::get_n_contraction" ref="da52d5baa282a9c642176f54b7420631" args="()" -->
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<td class="memname">int64_t MPQC::GaussianBasis_Shell_impl::get_n_contraction </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the number of contractions in the shell.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Number of contractions. </dd></dl>
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<a class="anchor" name="4278ced81790e8b2564a6f9f90c2551e"></a><!-- doxytag: member="MPQC::GaussianBasis_Shell_impl::get_n_primitive" ref="4278ced81790e8b2564a6f9f90c2551e" args="()" -->
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<td class="memname">int64_t MPQC::GaussianBasis_Shell_impl::get_n_primitive </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the number of primitives in the shell.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Number of primitives. </dd></dl>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="MPQC__GaussianBasis__Shell__Impl_8hh_source.html">MPQC_GaussianBasis_Shell_Impl.hh</a></ul>
</div>
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href="http://www.mpqc.org">MPQC</a>
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