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  <div class="navpath"><b>MPQC</b>::<a class="el" href="classMPQC_1_1IntegralEvaluator3__impl.html">IntegralEvaluator3_impl</a>
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<h1>MPQC::IntegralEvaluator3_impl Class Reference</h1><!-- doxytag: class="MPQC::IntegralEvaluator3_impl" -->Symbol "MPQC.IntegralEvaluator3" (version 0.2).  
<a href="#_details">More...</a>
<p>
<code>#include &lt;<a class="el" href="MPQC__IntegralEvaluator3__Impl_8hh_source.html">MPQC_IntegralEvaluator3_Impl.hh</a>&gt;</code>
<p>

<p>
<a href="classMPQC_1_1IntegralEvaluator3__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="8ae1f552e0f81b86de64b56a7f44288b"></a><!-- doxytag: member="MPQC::IntegralEvaluator3_impl::IntegralEvaluator3_impl" ref="8ae1f552e0f81b86de64b56a7f44288b" args="(struct MPQC_IntegralEvaluator3__object *s)" -->
&nbsp;</td><td class="memItemRight" valign="bottom"><b>IntegralEvaluator3_impl</b> (struct MPQC_IntegralEvaluator3__object *s)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="370bd7662409d9fd2e45b493f79c63d4"></a><!-- doxytag: member="MPQC::IntegralEvaluator3_impl::_ctor" ref="370bd7662409d9fd2e45b493f79c63d4" args="()" -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><b>_ctor</b> ()</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="74e21e9c03626a5f2668c2b832be2044"></a><!-- doxytag: member="MPQC::IntegralEvaluator3_impl::_dtor" ref="74e21e9c03626a5f2668c2b832be2044" args="()" -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><b>_dtor</b> ()</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="50f683a98b9e0ff079ac8c09607bbeed"></a><!-- doxytag: member="MPQC::IntegralEvaluator3_impl::set_integral_package" ref="50f683a98b9e0ff079ac8c09607bbeed" args="(const ::std::string &amp;label)" -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluator3__impl.html#50f683a98b9e0ff079ac8c09607bbeed">set_integral_package</a> (const ::std::string &amp;label)  throw ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">user defined non-static method. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluator3__impl.html#3263b1948967c283f272cab5bcf3beb4">initialize</a> (::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::Molecular bs3, const ::std::string &amp;label, int64_t max_deriv)  throw ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Initialize the evaluator.  <a href="#3263b1948967c283f272cab5bcf3beb4"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluator3__impl.html#79f52ea9081d0140efc4e9a500988ba2">get_buffer</a> ()  throw ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Get the buffer pointer.  <a href="#79f52ea9081d0140efc4e9a500988ba2"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluator3__impl.html#d09491cdeeafb7be8d8d999bede13d17">compute</a> (int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr)  throw ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Compute a shell triplet of integrals.  <a href="#d09491cdeeafb7be8d8d999bede13d17"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::sidl::array&lt; double &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1IntegralEvaluator3__impl.html#8b0b3c2d986edef59e3c6bfe31af174e">compute_array</a> (int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t deriv_level,::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr)  throw ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Compute a shell triplet of integrals and return as a borrowed sidl array.  <a href="#8b0b3c2d986edef59e3c6bfe31af174e"></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="0a91e9603d646cbdd7268a4f023813be"></a><!-- doxytag: member="MPQC::IntegralEvaluator3_impl::_load" ref="0a91e9603d646cbdd7268a4f023813be" args="()" -->
static void&nbsp;</td><td class="memItemRight" valign="bottom"><b>_load</b> ()</td></tr>

</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
Symbol "MPQC.IntegralEvaluator3" (version 0.2). 
<p>
<a class="el" href="classMPQC_1_1IntegralEvaluator3__impl.html" title="Symbol &quot;MPQC.IntegralEvaluator3&quot; (version 0.2).">IntegralEvaluator3_impl</a> implements a class interface for supplying 3-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="d09491cdeeafb7be8d8d999bede13d17"></a><!-- doxytag: member="MPQC::IntegralEvaluator3_impl::compute" ref="d09491cdeeafb7be8d8d999bede13d17" args="(int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, 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::IntegralEvaluator3_impl::compute           </td>
          <td>(</td>
          <td class="paramtype">int64_t&nbsp;</td>
          <td class="paramname"> <em>shellnum1</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int64_t&nbsp;</td>
          <td class="paramname"> <em>shellnum2</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int64_t&nbsp;</td>
          <td class="paramname"> <em>shellnum3</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int64_t&nbsp;</td>
          <td class="paramname"> <em>deriv_level</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">::Chemistry::QC::GaussianBasis::DerivCenters&nbsp;</td>
          <td class="paramname"> <em>deriv_ctr</em></td><td>&nbsp;</td>
        </tr>
        <tr>
          <td></td>
          <td>)</td>
          <td></td><td></td><td>  throw ()</td>
        </tr>
      </table>
</div>
<div class="memdoc">

<p>
Compute a shell triplet 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>&nbsp;</td><td>Gaussian shell number 1. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>shellnum2</em>&nbsp;</td><td>Gaussian shell number 2. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>shellnum3</em>&nbsp;</td><td>Gaussian shell number 3. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>deriv_level</em>&nbsp;</td><td>Derivative level. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>deriv_ctr</em>&nbsp;</td><td>Derivative center descriptor. </td></tr>
  </table>
</dl>

</div>
</div><p>
<a class="anchor" name="8b0b3c2d986edef59e3c6bfe31af174e"></a><!-- doxytag: member="MPQC::IntegralEvaluator3_impl::compute_array" ref="8b0b3c2d986edef59e3c6bfe31af174e" args="(int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, 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&lt;double&gt; MPQC::IntegralEvaluator3_impl::compute_array           </td>
          <td>(</td>
          <td class="paramtype">int64_t&nbsp;</td>
          <td class="paramname"> <em>shellnum1</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int64_t&nbsp;</td>
          <td class="paramname"> <em>shellnum2</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int64_t&nbsp;</td>
          <td class="paramname"> <em>shellnum3</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int64_t&nbsp;</td>
          <td class="paramname"> <em>deriv_level</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">::Chemistry::QC::GaussianBasis::DerivCenters&nbsp;</td>
          <td class="paramname"> <em>deriv_ctr</em></td><td>&nbsp;</td>
        </tr>
        <tr>
          <td></td>
          <td>)</td>
          <td></td><td></td><td>  throw ()</td>
        </tr>
      </table>
</div>
<div class="memdoc">

<p>
Compute a shell triplet 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>&nbsp;</td><td>Gaussian shell number 1. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>shellnum2</em>&nbsp;</td><td>Gaussian shell number 2. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>shellnum3</em>&nbsp;</td><td>Gaussian shell number 3. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>deriv_level</em>&nbsp;</td><td>Derivative level. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>deriv_ctr</em>&nbsp;</td><td>Derivative center desctiptor. </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="79f52ea9081d0140efc4e9a500988ba2"></a><!-- doxytag: member="MPQC::IntegralEvaluator3_impl::get_buffer" ref="79f52ea9081d0140efc4e9a500988ba2" args="()" -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
        <tr>
          <td class="memname">void* MPQC::IntegralEvaluator3_impl::get_buffer           </td>
          <td>(</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</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="3263b1948967c283f272cab5bcf3beb4"></a><!-- doxytag: member="MPQC::IntegralEvaluator3_impl::initialize" ref="3263b1948967c283f272cab5bcf3beb4" args="(::Chemistry::QC::GaussianBasis::Molecular bs1,::Chemistry::QC::GaussianBasis::Molecular bs2,::Chemistry::QC::GaussianBasis::Molecular bs3, const ::std::string &amp;label, int64_t max_deriv)" -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
        <tr>
          <td class="memname">void MPQC::IntegralEvaluator3_impl::initialize           </td>
          <td>(</td>
          <td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular&nbsp;</td>
          <td class="paramname"> <em>bs1</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular&nbsp;</td>
          <td class="paramname"> <em>bs2</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">::Chemistry::QC::GaussianBasis::Molecular&nbsp;</td>
          <td class="paramname"> <em>bs3</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">const ::std::string &amp;&nbsp;</td>
          <td class="paramname"> <em>label</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int64_t&nbsp;</td>
          <td class="paramname"> <em>max_deriv</em></td><td>&nbsp;</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>&nbsp;</td><td>Molecular basis on center 1. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>bs2</em>&nbsp;</td><td>Molecular basis on center 2. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>bs3</em>&nbsp;</td><td>Molecular basis on center 3. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>label</em>&nbsp;</td><td>String specifying integral type. </td></tr>
    <tr><td valign="top"></td><td valign="top"><em>max_deriv</em>&nbsp;</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__IntegralEvaluator3__Impl_8hh_source.html">MPQC_IntegralEvaluator3_Impl.hh</a></ul>
</div>
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