<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8">
<title>MPQC: MPQC::GaussianBasis_Molecular_impl Class Reference</title>
<link href="tabs.css" rel="stylesheet" type="text/css">
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body>
<!-- Generated by Doxygen 1.5.9 -->
<div class="navigation" id="top">
<div class="tabs">
<ul>
<li><a href="index.html"><span>Main Page</span></a></li>
<li><a href="pages.html"><span>Related Pages</span></a></li>
<li class="current"><a href="annotated.html"><span>Classes</span></a></li>
<li><a href="files.html"><span>Files</span></a></li>
</ul>
</div>
<div class="tabs">
<ul>
<li><a href="annotated.html"><span>Class List</span></a></li>
<li><a href="hierarchy.html"><span>Class Hierarchy</span></a></li>
<li><a href="functions.html"><span>Class Members</span></a></li>
</ul>
</div>
<div class="navpath"><b>MPQC</b>::<a class="el" href="classMPQC_1_1GaussianBasis__Molecular__impl.html">GaussianBasis_Molecular_impl</a>
</div>
</div>
<div class="contents">
<h1>MPQC::GaussianBasis_Molecular_impl Class Reference</h1><!-- doxytag: class="MPQC::GaussianBasis_Molecular_impl" -->Symbol "MPQC.GaussianBasis_Molecular" (version 0.2).
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="MPQC__GaussianBasis__Molecular__Impl_8hh_source.html">MPQC_GaussianBasis_Molecular_Impl.hh</a>></code>
<p>
<p>
<a href="classMPQC_1_1GaussianBasis__Molecular__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="410d517fb6a2d8d9d4f43d85078642c6"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::GaussianBasis_Molecular_impl" ref="410d517fb6a2d8d9d4f43d85078642c6" args="(struct MPQC_GaussianBasis_Molecular__object *s)" -->
</td><td class="memItemRight" valign="bottom"><b>GaussianBasis_Molecular_impl</b> (struct MPQC_GaussianBasis_Molecular__object *s)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e3324722bdf9e245c1d974dc48e4e5a7"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::_ctor" ref="e3324722bdf9e245c1d974dc48e4e5a7" 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="23f05125768b28a2953bc5e914e8ffac"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::_dtor" ref="23f05125768b28a2953bc5e914e8ffac" 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="670233d9da6809bc2b4aebc921928419"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::initialize" ref="670233d9da6809bc2b4aebc921928419" args="(void *scbasis, const ::std::string &label)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#670233d9da6809bc2b4aebc921928419">initialize</a> (void *scbasis, const ::std::string &label) 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"><a class="anchor" name="83de73cbfd37e8064acbdd8496964836"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::sc_gbs_pointer" ref="83de73cbfd37e8064acbdd8496964836" args="()" -->
void * </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#83de73cbfd37e8064acbdd8496964836">sc_gbs_pointer</a> () 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">::std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#9d5e3898a9fef62144c0cdcaa541cba6">get_label</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the user specified name. <a href="#9d5e3898a9fef62144c0cdcaa541cba6"></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__Molecular__impl.html#e29b7e72f267ba1c1d8bb316300d6340">get_n_basis</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the number of basis functions. <a href="#e29b7e72f267ba1c1d8bb316300d6340"></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__Molecular__impl.html#5cbaf1cbfc58d3f3798339976abc3a5e">get_n_shell</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the number of shells. <a href="#5cbaf1cbfc58d3f3798339976abc3a5e"></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__Molecular__impl.html#8157d64d1ac81d20387a08dfd3ba967b">get_max_angular_momentum</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the max angular momentum for any contraction in the basis set. <a href="#8157d64d1ac81d20387a08dfd3ba967b"></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__Molecular__impl.html#52755af9c4c3f20994830a23f3581359">get_angular_type</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the angular type. <a href="#52755af9c4c3f20994830a23f3581359"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::GaussianBasis::Atomic </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#6f66aeb1691741ab73b23946313ba27b">get_atomic</a> (int64_t atomnum) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get an atomic basis set. <a href="#6f66aeb1691741ab73b23946313ba27b"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::Molecule </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#4cc8600060ab89f0c53147b57decbf60">get_molecule</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the molecule. <a href="#4cc8600060ab89f0c53147b57decbf60"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e16b0b3d87a64dacd173c95faed59ebc"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::print_molecular" ref="e16b0b3d87a64dacd173c95faed59ebc" args="()" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#e16b0b3d87a64dacd173c95faed59ebc">print_molecular</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Print the molecular basis 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="957f893af680c4676c55a4e59d10d930"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::_load" ref="957f893af680c4676c55a4e59d10d930" 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_Molecular" (version 0.2).
<p>
<a class="el" href="classMPQC_1_1GaussianBasis__Molecular__impl.html" title="Symbol "MPQC.GaussianBasis_Molecular" (version 0.2).">GaussianBasis_Molecular_impl</a> implements a class interface for molecular gaussian basis set 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="52755af9c4c3f20994830a23f3581359"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::get_angular_type" ref="52755af9c4c3f20994830a23f3581359" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">::Chemistry::QC::GaussianBasis::AngularType MPQC::GaussianBasis_Molecular_impl::get_angular_type </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the angular type.
<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="6f66aeb1691741ab73b23946313ba27b"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::get_atomic" ref="6f66aeb1691741ab73b23946313ba27b" args="(int64_t atomnum)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">::Chemistry::QC::GaussianBasis::Atomic MPQC::GaussianBasis_Molecular_impl::get_atomic </td>
<td>(</td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>atomnum</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get an atomic basis set.
<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>atomnum</em> </td><td>Atom number. </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Atomic basis set. </dd></dl>
</div>
</div><p>
<a class="anchor" name="9d5e3898a9fef62144c0cdcaa541cba6"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::get_label" ref="9d5e3898a9fef62144c0cdcaa541cba6" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">::std::string MPQC::GaussianBasis_Molecular_impl::get_label </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the user specified name.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>User specified name. </dd></dl>
</div>
</div><p>
<a class="anchor" name="8157d64d1ac81d20387a08dfd3ba967b"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::get_max_angular_momentum" ref="8157d64d1ac81d20387a08dfd3ba967b" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int64_t MPQC::GaussianBasis_Molecular_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 for any contraction in the basis set.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Max angular momentum value. </dd></dl>
</div>
</div><p>
<a class="anchor" name="4cc8600060ab89f0c53147b57decbf60"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::get_molecule" ref="4cc8600060ab89f0c53147b57decbf60" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">::Chemistry::Molecule MPQC::GaussianBasis_Molecular_impl::get_molecule </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the molecule.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>The molecule. </dd></dl>
</div>
</div><p>
<a class="anchor" name="e29b7e72f267ba1c1d8bb316300d6340"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::get_n_basis" ref="e29b7e72f267ba1c1d8bb316300d6340" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int64_t MPQC::GaussianBasis_Molecular_impl::get_n_basis </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the number of basis functions.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Number of basis functions. </dd></dl>
</div>
</div><p>
<a class="anchor" name="5cbaf1cbfc58d3f3798339976abc3a5e"></a><!-- doxytag: member="MPQC::GaussianBasis_Molecular_impl::get_n_shell" ref="5cbaf1cbfc58d3f3798339976abc3a5e" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int64_t MPQC::GaussianBasis_Molecular_impl::get_n_shell </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the number of shells.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Number of shells. </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__Molecular__Impl_8hh_source.html">MPQC_GaussianBasis_Molecular_Impl.hh</a></ul>
</div>
<hr>
<address>
<small>
Generated at Wed Oct 14 14:12:12 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.
</small>
</address>
</body>
</html>
distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
89
