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<div class="navpath"><b>MPQC</b>::<a class="el" href="classMPQC_1_1IntegralEvaluator2__impl.html">IntegralEvaluator2_impl</a>
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<h1>MPQC::IntegralEvaluator2_impl Class Reference</h1><!-- doxytag: class="MPQC::IntegralEvaluator2_impl" -->Symbol "MPQC.IntegralEvaluator2" (version 0.2).
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="MPQC__IntegralEvaluator2__Impl_8hh_source.html">MPQC_IntegralEvaluator2_Impl.hh</a>></code>
<p>
<p>
<a href="classMPQC_1_1IntegralEvaluator2__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="414f9e896324301c89b77b8903b5e148"></a><!-- doxytag: member="MPQC::IntegralEvaluator2_impl::IntegralEvaluator2_impl" ref="414f9e896324301c89b77b8903b5e148" args="(struct MPQC_IntegralEvaluator2__object *s)" -->
</td><td class="memItemRight" valign="bottom"><b>IntegralEvaluator2_impl</b> (struct MPQC_IntegralEvaluator2__object *s)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="06835f678707bfa90489c66f8f62f4e0"></a><!-- doxytag: member="MPQC::IntegralEvaluator2_impl::_ctor" ref="06835f678707bfa90489c66f8f62f4e0" 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="41376513f08d51c0fb61f9a214e0d293"></a><!-- doxytag: member="MPQC::IntegralEvaluator2_impl::_dtor" ref="41376513f08d51c0fb61f9a214e0d293" 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="48cb608494912863f01077a2aebc1d00"></a><!-- doxytag: member="MPQC::IntegralEvaluator2_impl::set_integral_package" ref="48cb608494912863f01077a2aebc1d00" args="(const ::std::string &label)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluator2__impl.html#48cb608494912863f01077a2aebc1d00">set_integral_package</a> (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">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluator2__impl.html#81c704e9197c0b7d10e4666f0492ea01">initialize</a> (::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2, const ::std::string &label, int64_t max_deriv) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Initialize the evaluator. <a href="#81c704e9197c0b7d10e4666f0492ea01"></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_1IntegralEvaluator2__impl.html#4e451f28b71af3c24281cb7b43464c41">get_buffer</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the buffer pointer. <a href="#4e451f28b71af3c24281cb7b43464c41"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="603d774eef8601be75cc1bbcd10c9494"></a><!-- doxytag: member="MPQC::IntegralEvaluator2_impl::set_derivcenters" ref="603d774eef8601be75cc1bbcd10c9494" args="(::Chemistry::QC::GaussianBasis::DerivCenters dc)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluator2__impl.html#603d774eef8601be75cc1bbcd10c9494">set_derivcenters</a> (::Chemistry::QC::GaussianBasis::DerivCenters dc) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Allows a DerivCenters object to be passed to an evaluator, so that derivatives can be taken with respect to a specified atom (needed for derivatives with non-Hellman-Feynman contributions). <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_1IntegralEvaluator2__impl.html#d0efb5b94184594b3a5373cf497819f8">compute</a> (int64_t shellnum1, int64_t shellnum2, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Compute a shell doublet of integrals. <a href="#d0efb5b94184594b3a5373cf497819f8"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::sidl::array< double > </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluator2__impl.html#a57af4b29d23574c9553d7a32844c2f9">compute_array</a> (int64_t shellnum1, int64_t shellnum2, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Compute a shell doublet of integrals and return as a borrowed sidl array. <a href="#a57af4b29d23574c9553d7a32844c2f9"></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="026c670143f6114ff39a680143137854"></a><!-- doxytag: member="MPQC::IntegralEvaluator2_impl::_load" ref="026c670143f6114ff39a680143137854" 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.IntegralEvaluator2" (version 0.2).
<p>
<a class="el" href="classMPQC_1_1IntegralEvaluator2__impl.html" title="Symbol "MPQC.IntegralEvaluator2" (version 0.2).">IntegralEvaluator2_impl</a> implements a class interface for supplying 2-center molecular integrals.<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="d0efb5b94184594b3a5373cf497819f8"></a><!-- doxytag: member="MPQC::IntegralEvaluator2_impl::compute" ref="d0efb5b94184594b3a5373cf497819f8" args="(int64_t shellnum1, int64_t shellnum2, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void MPQC::IntegralEvaluator2_impl::compute </td>
<td>(</td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>shellnum1</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>shellnum2</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>deriv_level</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::DerivCenters </td>
<td class="paramname"> <em>deriv_ctr</em></td><td> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td><td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Compute a shell doublet of integrals.
<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>shellnum1</em> </td><td>Gaussian shell number 1. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>shellnum2</em> </td><td>Gaussian shell number 2. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>deriv_level</em> </td><td>Derivative level. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>deriv_ctr</em> </td><td>Derivative center descriptor. </td></tr>
</table>
</dl>
</div>
</div><p>
<a class="anchor" name="a57af4b29d23574c9553d7a32844c2f9"></a><!-- doxytag: member="MPQC::IntegralEvaluator2_impl::compute_array" ref="a57af4b29d23574c9553d7a32844c2f9" args="(int64_t shellnum1, int64_t shellnum2, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">::sidl::array<double> MPQC::IntegralEvaluator2_impl::compute_array </td>
<td>(</td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>shellnum1</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>shellnum2</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int64_t </td>
<td class="paramname"> <em>deriv_level</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::DerivCenters </td>
<td class="paramname"> <em>deriv_ctr</em></td><td> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td><td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Compute a shell doublet of integrals and return as a borrowed sidl array.
<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>shellnum1</em> </td><td>Gaussian shell number 1. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>shellnum2</em> </td><td>Gaussian shell number 2. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>deriv_level</em> </td><td>Derivative level. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>deriv_ctr</em> </td><td>Derivative center descriptor. </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Borrowed sidl array buffer. </dd></dl>
</div>
</div><p>
<a class="anchor" name="4e451f28b71af3c24281cb7b43464c41"></a><!-- doxytag: member="MPQC::IntegralEvaluator2_impl::get_buffer" ref="4e451f28b71af3c24281cb7b43464c41" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void* MPQC::IntegralEvaluator2_impl::get_buffer </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Get the buffer pointer.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Buffer pointer </dd></dl>
</div>
</div><p>
<a class="anchor" name="81c704e9197c0b7d10e4666f0492ea01"></a><!-- doxytag: member="MPQC::IntegralEvaluator2_impl::initialize" ref="81c704e9197c0b7d10e4666f0492ea01" args="(::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2, const ::std::string &label, int64_t max_deriv)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void MPQC::IntegralEvaluator2_impl::initialize </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">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><td> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td><td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Initialize the 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>bs1</em> </td><td>Molecular basis on center 1. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>bs2</em> </td><td>Molecular basis on center 2. </td></tr>
<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>Max derivative to compute. </td></tr>
</table>
</dl>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="MPQC__IntegralEvaluator2__Impl_8hh_source.html">MPQC_IntegralEvaluator2_Impl.hh</a></ul>
</div>
<hr>
<address>
<small>
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href="http://www.mpqc.org">MPQC</a>
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href="http://www.doxygen.org">Doxygen</a>
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