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<div class="navpath"><b>MPQC</b>::<a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html">IntegralEvaluatorFactory_impl</a>
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<h1>MPQC::IntegralEvaluatorFactory_impl Class Reference</h1><!-- doxytag: class="MPQC::IntegralEvaluatorFactory_impl" -->Symbol "MPQC.IntegralEvaluatorFactory" (version 0.2).
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="MPQC__IntegralEvaluatorFactory__Impl_8hh_source.html">MPQC_IntegralEvaluatorFactory_Impl.hh</a>></code>
<p>
<p>
<a href="classMPQC_1_1IntegralEvaluatorFactory__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="f01095218e463f88e24cbbcb9539c84c"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::IntegralEvaluatorFactory_impl" ref="f01095218e463f88e24cbbcb9539c84c" args="(struct MPQC_IntegralEvaluatorFactory__object *s)" -->
</td><td class="memItemRight" valign="bottom"><b>IntegralEvaluatorFactory_impl</b> (struct MPQC_IntegralEvaluatorFactory__object *s)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="594c569bfd6c15f9c9f0bfce45de5423"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::_ctor" ref="594c569bfd6c15f9c9f0bfce45de5423" 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="56bc008235508f6cf824eab7969fbff2"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::_dtor" ref="56bc008235508f6cf824eab7969fbff2" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>_dtor</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html#2c2ad450080cee0995f7cd9bc0ce61bb">setServices</a> (::gov::cca::Services services) throw ( ::gov::cca::CCAException )</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Starts up a component presence in the calling framework. <a href="#2c2ad450080cee0995f7cd9bc0ce61bb"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html#07670d3c0decf08a0925e7b4288d9c1e">set_molecular</a> (::Chemistry::QC::GaussianBasis::Molecular molbasis) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Set the molecular basis. <a href="#07670d3c0decf08a0925e7b4288d9c1e"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::GaussianBasis::Molecular </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html#c77b3f4676fcb38f497bf8f9a98c8e7d">get_molecular</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the molecular basis. <a href="#c77b3f4676fcb38f497bf8f9a98c8e7d"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html#33c6ae43f21aab84acc9cf4a6711397d">set_molecule</a> (::Chemistry::Molecule mol) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Set the molecule. <a href="#33c6ae43f21aab84acc9cf4a6711397d"></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_1IntegralEvaluatorFactory__impl.html#b2a58103d56683989a85f1b472f81e41">get_molecule</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the molecule. <a href="#b2a58103d56683989a85f1b472f81e41"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html#8dac2d129191cd79abb57283a463071f">set_integral_package</a> (const ::std::string &label) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Set the integral package. <a href="#8dac2d129191cd79abb57283a463071f"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::GaussianBasis::IntegralEvaluator2 </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html#d1dfd4507cc6f43c33c150867522422e">get_integral_evaluator2</a> (const ::std::string &label, int64_t max_deriv,::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get a 2-center integral evaluator. <a href="#d1dfd4507cc6f43c33c150867522422e"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::GaussianBasis::IntegralEvaluator2 </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html#5c19e4ea46ea367a95c88e9c57035dc4">get_nuclear_evaluator</a> (int64_t max_deriv,::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::DerivCenters dc) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get a nuclear repulsion specialized 2-center integral evaluator. <a href="#5c19e4ea46ea367a95c88e9c57035dc4"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::GaussianBasis::IntegralEvaluator2 </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html#c49499a9f501db365cff23a4f52f89bd">get_hcore_evaluator</a> (int64_t max_deriv,::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::DerivCenters dc) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get a hcore specialized 2-center integral evaluator. <a href="#c49499a9f501db365cff23a4f52f89bd"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::GaussianBasis::IntegralEvaluator3 </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html#b492e81aa5828cff6efe5c2ea074f84b">get_integral_evaluator3</a> (const ::std::string &label, int64_t max_deriv,::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::Molecular bs3) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get a 3-center integral evaluator. <a href="#b492e81aa5828cff6efe5c2ea074f84b"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::GaussianBasis::IntegralEvaluator4 </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html#507f1b5ce0fac3bb9037fa9cf286c7de">get_integral_evaluator4</a> (const ::std::string &label, int64_t max_deriv,::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::Molecular bs3,::Chemistry::QC::GaussianBasis::Molecular bs4) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get a 4-center integral evaluator. <a href="#507f1b5ce0fac3bb9037fa9cf286c7de"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::GaussianBasis::ContractionTransform </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html#5607ab6307941da0d9d57c4be644e500">get_contraction_transform</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the contraction transform. <a href="#5607ab6307941da0d9d57c4be644e500"></a><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="145b7c495cbad514ce1eb196cf312a96"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::_load" ref="145b7c495cbad514ce1eb196cf312a96" 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.IntegralEvaluatorFactory" (version 0.2).
<p>
<a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html" title="Symbol "MPQC.IntegralEvaluatorFactory" (version 0.2).">IntegralEvaluatorFactory_impl</a> implements a component interface for supplying molecular integral evaluators.<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.<p>
For use directly in a framework, the parameter port recognizes the following parameters: <dl>
<dt><code>package</code></dt>
<dd>Integral package, either <code>cints</code> or <code>intv3</code>. The default is <code>intv3</code>.<p>
</dd>
</dl>
<p>
These parameters must be set by the client class (<code>IntegralCCA</code> within SC) for embedded use. <hr><h2>Member Function Documentation</h2>
<a class="anchor" name="5607ab6307941da0d9d57c4be644e500"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::get_contraction_transform" ref="5607ab6307941da0d9d57c4be644e500" args="()" -->
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<td class="memname">::Chemistry::QC::GaussianBasis::ContractionTransform MPQC::IntegralEvaluatorFactory_impl::get_contraction_transform </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the contraction transform.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>The contraction transform </dd></dl>
</div>
</div><p>
<a class="anchor" name="c49499a9f501db365cff23a4f52f89bd"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::get_hcore_evaluator" ref="c49499a9f501db365cff23a4f52f89bd" args="(int64_t max_deriv,::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::DerivCenters dc)" -->
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<td class="memname">::Chemistry::QC::GaussianBasis::IntegralEvaluator2 MPQC::IntegralEvaluatorFactory_impl::get_hcore_evaluator </td>
<td>(</td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>max_deriv</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs1</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs2</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::DerivCenters </td>
<td class="paramname"> <em>dc</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 a hcore specialized 2-center integral evaluator.
<p>
Returns derivative integrals taken with respect to DerivCenters. <dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>max_deriv</em> </td><td>Maximum derivative that will be computed </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs1</em> </td><td>Molecular basis set on center 1 </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs2</em> </td><td>Molecular basis set on center 2 </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>hcore repulsion integral evaluator </dd></dl>
</div>
</div><p>
<a class="anchor" name="d1dfd4507cc6f43c33c150867522422e"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator2" ref="d1dfd4507cc6f43c33c150867522422e" args="(const ::std::string &label, int64_t max_deriv,::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2)" -->
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<td>(</td>
<td class="paramtype">const ::std::string & </td>
<td class="paramname"> <em>label</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>max_deriv</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs1</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs2</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 a 2-center integral evaluator.
<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>label</em> </td><td>String specifying integral type </td></tr>
<tr><td valign="top"></td><td valign="top"><em>max_deriv</em> </td><td>Maximum derivative that will be computed </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs1</em> </td><td>Molecular basis set on center 1 </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs2</em> </td><td>Molecular basis set on center 2 </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>2-center integral evaluator </dd></dl>
</div>
</div><p>
<a class="anchor" name="b492e81aa5828cff6efe5c2ea074f84b"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator3" ref="b492e81aa5828cff6efe5c2ea074f84b" args="(const ::std::string &label, int64_t max_deriv,::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::Molecular bs3)" -->
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<td class="memname">::Chemistry::QC::GaussianBasis::IntegralEvaluator3 MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator3 </td>
<td>(</td>
<td class="paramtype">const ::std::string & </td>
<td class="paramname"> <em>label</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>max_deriv</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs1</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs2</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs3</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 a 3-center integral evaluator.
<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>label</em> </td><td>String specifying integral type </td></tr>
<tr><td valign="top"></td><td valign="top"><em>max_deriv</em> </td><td>Maximum derivative that will be computed </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs1</em> </td><td>Molecular basis set on center 1 </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs2</em> </td><td>Molecular basis set on center 2 </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs3</em> </td><td>Molecular basis set on center 3 </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>3-center integral evaluator </dd></dl>
</div>
</div><p>
<a class="anchor" name="507f1b5ce0fac3bb9037fa9cf286c7de"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::get_integral_evaluator4" ref="507f1b5ce0fac3bb9037fa9cf286c7de" args="(const ::std::string &label, int64_t max_deriv,::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::Molecular bs3,::Chemistry::QC::GaussianBasis::Molecular bs4)" -->
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<td>(</td>
<td class="paramtype">const ::std::string & </td>
<td class="paramname"> <em>label</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>max_deriv</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs1</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs2</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs3</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs4</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 a 4-center integral evaluator.
<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>label</em> </td><td>String defining integral type </td></tr>
<tr><td valign="top"></td><td valign="top"><em>max_deriv</em> </td><td>Maximum derivative that will be computed </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs1</em> </td><td>Molecular basis set on center 1 </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs2</em> </td><td>Molecular basis set on center 2 </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs3</em> </td><td>Molecular basis set on center 3 </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs4</em> </td><td>Molecular basis set on center 4 </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>4-center integral evaluator </dd></dl>
</div>
</div><p>
<a class="anchor" name="c77b3f4676fcb38f497bf8f9a98c8e7d"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::get_molecular" ref="c77b3f4676fcb38f497bf8f9a98c8e7d" args="()" -->
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<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the molecular basis.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>The molecular basis </dd></dl>
</div>
</div><p>
<a class="anchor" name="b2a58103d56683989a85f1b472f81e41"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::get_molecule" ref="b2a58103d56683989a85f1b472f81e41" args="()" -->
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<td class="memname">::Chemistry::Molecule MPQC::IntegralEvaluatorFactory_impl::get_molecule </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
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<p>
Get the molecule.
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<dl class="return" compact><dt><b>Returns:</b></dt><dd>The molecule </dd></dl>
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<a class="anchor" name="5c19e4ea46ea367a95c88e9c57035dc4"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::get_nuclear_evaluator" ref="5c19e4ea46ea367a95c88e9c57035dc4" args="(int64_t max_deriv,::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::DerivCenters dc)" -->
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<td class="memname">::Chemistry::QC::GaussianBasis::IntegralEvaluator2 MPQC::IntegralEvaluatorFactory_impl::get_nuclear_evaluator </td>
<td>(</td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>max_deriv</em>, </td>
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<td class="paramkey"></td>
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<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs1</em>, </td>
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<td class="paramkey"></td>
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<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>bs2</em>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::DerivCenters </td>
<td class="paramname"> <em>dc</em></td><td> </td>
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<td>)</td>
<td></td><td></td><td> throw ()</td>
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<p>
Get a nuclear repulsion specialized 2-center integral evaluator.
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Returns derivative integrals taken with respect to DerivCenters. <dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>max_deriv</em> </td><td>Maximum derivative that will be computed </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs1</em> </td><td>Molecular basis set on center 1 </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs2</em> </td><td>Molecular basis set on center 2 </td></tr>
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<dl class="return" compact><dt><b>Returns:</b></dt><dd>nuclear repulsion integral evaluator </dd></dl>
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<a class="anchor" name="8dac2d129191cd79abb57283a463071f"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::set_integral_package" ref="8dac2d129191cd79abb57283a463071f" args="(const ::std::string &label)" -->
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<td class="memname">void MPQC::IntegralEvaluatorFactory_impl::set_integral_package </td>
<td>(</td>
<td class="paramtype">const ::std::string & </td>
<td class="paramname"> <em>label</em> </td>
<td> ) </td>
<td> throw ()</td>
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<p>
Set the integral package.
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<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>The</em> </td><td>integral package </td></tr>
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</dl>
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<a class="anchor" name="07670d3c0decf08a0925e7b4288d9c1e"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::set_molecular" ref="07670d3c0decf08a0925e7b4288d9c1e" args="(::Chemistry::QC::GaussianBasis::Molecular molbasis)" -->
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<td class="memname">void MPQC::IntegralEvaluatorFactory_impl::set_molecular </td>
<td>(</td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular </td>
<td class="paramname"> <em>molbasis</em> </td>
<td> ) </td>
<td> throw ()</td>
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<p>
Set the molecular basis.
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<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>molbasis</em> </td><td>The molecular basis </td></tr>
</table>
</dl>
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<a class="anchor" name="33c6ae43f21aab84acc9cf4a6711397d"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::set_molecule" ref="33c6ae43f21aab84acc9cf4a6711397d" args="(::Chemistry::Molecule mol)" -->
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<td class="memname">void MPQC::IntegralEvaluatorFactory_impl::set_molecule </td>
<td>(</td>
<td class="paramtype">::Chemistry::Molecule </td>
<td class="paramname"> <em>mol</em> </td>
<td> ) </td>
<td> throw ()</td>
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<p>
Set the molecule.
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<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>The</em> </td><td>molecule </td></tr>
</table>
</dl>
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<a class="anchor" name="2c2ad450080cee0995f7cd9bc0ce61bb"></a><!-- doxytag: member="MPQC::IntegralEvaluatorFactory_impl::setServices" ref="2c2ad450080cee0995f7cd9bc0ce61bb" args="(::gov::cca::Services services)" -->
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<td class="memname">void MPQC::IntegralEvaluatorFactory_impl::setServices </td>
<td>(</td>
<td class="paramtype">::gov::cca::Services </td>
<td class="paramname"> <em>services</em> </td>
<td> ) </td>
<td> throw ( ::gov::cca::CCAException )</td>
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<p>
Starts up a component presence in the calling framework.
<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>Svc</em> </td><td>the component instance's handle on the framework world. Contracts concerning Svc and setServices:</td></tr>
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</dl>
The component interaction with the CCA framework and Ports begins on the call to setServices by the framework.<p>
This function is called exactly once for each instance created by the framework.<p>
The argument Svc will never be nil/null.<p>
Those uses ports which are automatically connected by the framework (so-called service-ports) may be obtained via getPort during setServices.
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<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="MPQC__IntegralEvaluatorFactory__Impl_8hh_source.html">MPQC_IntegralEvaluatorFactory_Impl.hh</a></ul>
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<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>
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Mandriva
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2010.0
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i586
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contrib-release
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247b28499c443e092731ffba814075f2
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files
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