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<h1>MPQC::GaussianBasis_Atomic_impl Class Reference</h1><!-- doxytag: class="MPQC::GaussianBasis_Atomic_impl" -->Symbol "MPQC.GaussianBasis_Atomic" (version 0.2).
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="MPQC__GaussianBasis__Atomic__Impl_8hh_source.html">MPQC_GaussianBasis_Atomic_Impl.hh</a>></code>
<p>
<p>
<a href="classMPQC_1_1GaussianBasis__Atomic__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="9f8e1ca62e2d6bd3cb189d390439d8ae"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::GaussianBasis_Atomic_impl" ref="9f8e1ca62e2d6bd3cb189d390439d8ae" args="(struct MPQC_GaussianBasis_Atomic__object *s)" -->
</td><td class="memItemRight" valign="bottom"><b>GaussianBasis_Atomic_impl</b> (struct MPQC_GaussianBasis_Atomic__object *s)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0500e0266ab535378f51ee6c53d4f68f"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::_ctor" ref="0500e0266ab535378f51ee6c53d4f68f" 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="7b09065db95cfce4953f29c7085be1c6"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::_dtor" ref="7b09065db95cfce4953f29c7085be1c6" 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="758b2b0cfb3c11ac080319d07c0f0599"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::initialize" ref="758b2b0cfb3c11ac080319d07c0f0599" args="(void *scbasis, int32_t atomnum)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Atomic__impl.html#758b2b0cfb3c11ac080319d07c0f0599">initialize</a> (void *scbasis, int32_t atomnum) 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__Atomic__impl.html#481932789e430685650ccf1fdfe2b4ec">get_name</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the canonical basis set name. <a href="#481932789e430685650ccf1fdfe2b4ec"></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__Atomic__impl.html#b0844b0aa11c7afecceee0b454183ea0">get_n_basis</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the number of basis functions. <a href="#b0844b0aa11c7afecceee0b454183ea0"></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__Atomic__impl.html#8053033aa75ef2413a49e2c85d956ce7">get_n_shell</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the number of shells. <a href="#8053033aa75ef2413a49e2c85d956ce7"></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__Atomic__impl.html#d9e1856c7730f9063b69cf6fd1e173db">get_max_angular_momentum</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the max angular momentum for any shell on the atom. <a href="#d9e1856c7730f9063b69cf6fd1e173db"></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__Atomic__impl.html#3755508d2a9f4af5855c006f35daff33">get_angular_type</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the angular type for the atom. <a href="#3755508d2a9f4af5855c006f35daff33"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::GaussianBasis::Shell </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Atomic__impl.html#964875c79dc83bcc12cdb727d884dfcd">get_shell</a> (int64_t shellnum) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get a gaussian shell. <a href="#964875c79dc83bcc12cdb727d884dfcd"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b12042c33def89f47fb31838e733accd"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::print_atomic" ref="b12042c33def89f47fb31838e733accd" args="()" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1GaussianBasis__Atomic__impl.html#b12042c33def89f47fb31838e733accd">print_atomic</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Print the atomic 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="9ab9f06ccc9b9373253c602cc7eebaa6"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::_load" ref="9ab9f06ccc9b9373253c602cc7eebaa6" 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_Atomic" (version 0.2).
<p>
<a class="el" href="classMPQC_1_1GaussianBasis__Atomic__impl.html" title="Symbol "MPQC.GaussianBasis_Atomic" (version 0.2).">GaussianBasis_Atomic_impl</a> implements a class interface for atomic 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="3755508d2a9f4af5855c006f35daff33"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::get_angular_type" ref="3755508d2a9f4af5855c006f35daff33" args="()" -->
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<td class="memname">::Chemistry::QC::GaussianBasis::AngularType MPQC::GaussianBasis_Atomic_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 atom.
<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="d9e1856c7730f9063b69cf6fd1e173db"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::get_max_angular_momentum" ref="d9e1856c7730f9063b69cf6fd1e173db" args="()" -->
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<td class="memname">int64_t MPQC::GaussianBasis_Atomic_impl::get_max_angular_momentum </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
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<div class="memdoc">
<p>
Get the max angular momentum for any shell on the atom.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Max angular momentum value. </dd></dl>
</div>
</div><p>
<a class="anchor" name="b0844b0aa11c7afecceee0b454183ea0"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::get_n_basis" ref="b0844b0aa11c7afecceee0b454183ea0" args="()" -->
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<td class="memname">int64_t MPQC::GaussianBasis_Atomic_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="8053033aa75ef2413a49e2c85d956ce7"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::get_n_shell" ref="8053033aa75ef2413a49e2c85d956ce7" args="()" -->
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<td class="memname">int64_t MPQC::GaussianBasis_Atomic_impl::get_n_shell </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
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<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>
<a class="anchor" name="481932789e430685650ccf1fdfe2b4ec"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::get_name" ref="481932789e430685650ccf1fdfe2b4ec" args="()" -->
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<td class="memname">::std::string MPQC::GaussianBasis_Atomic_impl::get_name </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
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<div class="memdoc">
<p>
Get the canonical basis set name.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Canonical basis set name. </dd></dl>
</div>
</div><p>
<a class="anchor" name="964875c79dc83bcc12cdb727d884dfcd"></a><!-- doxytag: member="MPQC::GaussianBasis_Atomic_impl::get_shell" ref="964875c79dc83bcc12cdb727d884dfcd" args="(int64_t shellnum)" -->
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<td class="memname">::Chemistry::QC::GaussianBasis::Shell MPQC::GaussianBasis_Atomic_impl::get_shell </td>
<td>(</td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>shellnum</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get a gaussian shell.
<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>shellnum</em> </td><td>Shell number to return. </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Shell. </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__Atomic__Impl_8hh_source.html">MPQC_GaussianBasis_Atomic_Impl.hh</a></ul>
</div>
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