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<h1>sc::TwoBodyTwoCenterInt Class Reference</h1><!-- doxytag: class="sc::TwoBodyTwoCenterInt" --><!-- doxytag: inherits="sc::RefCount" -->This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions.  
<a href="#_details">More...</a>
<p>
<code>#include &lt;<a class="el" href="tbint_8h_source.html">tbint.h</a>&gt;</code>
<p>
<div class="dynheader">
Inheritance diagram for sc::TwoBodyTwoCenterInt:</div>
<div class="dynsection">

<p><center><img src="classsc_1_1TwoBodyTwoCenterInt.png" usemap="#sc::TwoBodyTwoCenterInt_map" border="0" alt=""></center>
<map name="sc::TwoBodyTwoCenterInt_map">
<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,173,80">
<area href="classsc_1_1Identity.html" alt="sc::Identity" shape="rect" coords="0,0,173,24">
<area href="classsc_1_1TwoBodyTwoCenterIntV3.html" alt="sc::TwoBodyTwoCenterIntV3" shape="rect" coords="0,168,173,192">
</map>
</div>

<p>
<a href="classsc_1_1TwoBodyTwoCenterInt-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 Types</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">enum &nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#07123e236ab6dfc321b513326cf16d9d">tbint_type</a> { <b>eri</b> = 0, 
<b>r12</b> = 1, 
<b>r12t1</b> = 2, 
<b>r12t2</b> = 3
 }</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Types of two-body integrals that <a class="el" href="classsc_1_1TwoBodyInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyInt</a> understands: eri stands for electron repulsion integral, r12 stands for integrals of r12 operator, r12t1 and r12t2 are integrals of [r12,T1] and [r12,T2] operators. <br></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="6f8a2d6f173d9d2e6370e190349483e2"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::nbasis" ref="6f8a2d6f173d9d2e6370e190349483e2" args="() const " -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#6f8a2d6f173d9d2e6370e190349483e2">nbasis</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return the number of basis functions on center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5b2b61f347e39271ff2af8a87df15880"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::nbasis1" ref="5b2b61f347e39271ff2af8a87df15880" args="() const " -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#5b2b61f347e39271ff2af8a87df15880">nbasis1</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return the number of basis functions on center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="34cfd73d1441a6ec2d09cf1816cdce10"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::nbasis2" ref="34cfd73d1441a6ec2d09cf1816cdce10" args="() const " -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#34cfd73d1441a6ec2d09cf1816cdce10">nbasis2</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return the number of basis functions on center two. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="558c42647e55a2312b473d4b169f4960"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::nshell" ref="558c42647e55a2312b473d4b169f4960" args="() const " -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#558c42647e55a2312b473d4b169f4960">nshell</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return the number of shells on center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f7990c78e973d93412e6c84a9a3a6940"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::nshell1" ref="f7990c78e973d93412e6c84a9a3a6940" args="() const " -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#f7990c78e973d93412e6c84a9a3a6940">nshell1</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return the number of shells on center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="752ad486942ffc63ac7412fccf827438"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::nshell2" ref="752ad486942ffc63ac7412fccf827438" args="() const " -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#752ad486942ffc63ac7412fccf827438">nshell2</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return the number of shells on center two. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5de02b322d509773e7ceff484c66de08"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::basis" ref="5de02b322d509773e7ceff484c66de08" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#5de02b322d509773e7ceff484c66de08">basis</a> ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return the basis set on center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ec12b72d30b9553a035bc11ef6f5372e"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::basis1" ref="ec12b72d30b9553a035bc11ef6f5372e" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#ec12b72d30b9553a035bc11ef6f5372e">basis1</a> ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return the basis set on center one. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c1c10c97ab015205e565c604557e8555"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::basis2" ref="c1c10c97ab015205e565c604557e8555" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#c1c10c97ab015205e565c604557e8555">basis2</a> ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return the basis set on center two. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">virtual const double *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#6d8d7e2078f77b20c4544f9017fae12b">buffer</a> (<a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#07123e236ab6dfc321b513326cf16d9d">tbint_type</a> type=eri) const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">The computed shell integrals will be put in the buffer returned by this member.  <a href="#6d8d7e2078f77b20c4544f9017fae12b"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#f7d8221ab8f6758e844a62c163c54bb5">compute_shell</a> (int, int)=0</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Given four shell indices, integrals will be computed and placed in the buffer.  <a href="#f7d8221ab8f6758e844a62c163c54bb5"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">virtual int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#7c121f77fa5d7c5ebd033eb4ed7c53de">log2_shell_bound</a> (int=-1, int=-1)=0</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell.  <a href="#7c121f77fa5d7c5ebd033eb4ed7c53de"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#2ff958c5abe98b09f6c316a9bb0730c1">redundant</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">If redundant is true, then keep redundant integrals in the buffer.  <a href="#2ff958c5abe98b09f6c316a9bb0730c1"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a74dfc981fc719be4683938965be3daf"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::set_redundant" ref="a74dfc981fc719be4683938965be3daf" args="(int i)" -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#a74dfc981fc719be4683938965be3daf">set_redundant</a> (int i)</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">See <a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#2ff958c5abe98b09f6c316a9bb0730c1" title="If redundant is true, then keep redundant integrals in the buffer.">redundant()</a>. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5083340c62e907f9ab6a29cf44a0d9d8"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::set_integral_storage" ref="5083340c62e907f9ab6a29cf44a0d9d8" args="(size_t storage)" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#5083340c62e907f9ab6a29cf44a0d9d8">set_integral_storage</a> (size_t storage)</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">This storage is used to cache computed integrals. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3bc897e3549fe8c44c8380df754183c4"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::integral" ref="3bc897e3549fe8c44c8380df754183c4" args="() const " -->
<a class="el" href="classsc_1_1Integral.html">Integral</a> *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#3bc897e3549fe8c44c8380df754183c4">integral</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return the integral factory that was used to create this object. <br></td></tr>
<tr><td colspan="2"><br><h2>Static Public Attributes</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c53061a677aa4996c94800c36d8095da"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::num_tbint_types" ref="c53061a677aa4996c94800c36d8095da" args="" -->
static const int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#c53061a677aa4996c94800c36d8095da">num_tbint_types</a> = 4</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">The total number of such types. <br></td></tr>
<tr><td colspan="2"><br><h2>Protected Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="563deb2ddb2ccba683f09e5b125b08a8"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::TwoBodyTwoCenterInt" ref="563deb2ddb2ccba683f09e5b125b08a8" args="(Integral *integral, const Ref&lt; GaussianBasisSet &gt; &amp;bs1, const Ref&lt; GaussianBasisSet &gt; &amp;bs2)" -->
&nbsp;</td><td class="memItemRight" valign="bottom"><b>TwoBodyTwoCenterInt</b> (<a class="el" href="classsc_1_1Integral.html">Integral</a> *integral, const <a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> &gt; &amp;bs1, const <a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> &gt; &amp;bs2)</td></tr>

<tr><td colspan="2"><br><h2>Protected Attributes</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="36c5a2ece5629323bf513d9c9056b1bf"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::integral_" ref="36c5a2ece5629323bf513d9c9056b1bf" args="" -->
<a class="el" href="classsc_1_1Integral.html">Integral</a> *&nbsp;</td><td class="memItemRight" valign="bottom"><b>integral_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ce45a7c7b6c09233ad4fcce31a2ff125"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::bs1_" ref="ce45a7c7b6c09233ad4fcce31a2ff125" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><b>bs1_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3190800ae45b466dbc952a356832289b"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::bs2_" ref="3190800ae45b466dbc952a356832289b" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><b>bs2_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5c60aee1bc763f708e8eee8665b4142f"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::buffer_" ref="5c60aee1bc763f708e8eee8665b4142f" args="" -->
double *&nbsp;</td><td class="memItemRight" valign="bottom"><b>buffer_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4fc4765e2bbcfccd045359df714beddb"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::redundant_" ref="4fc4765e2bbcfccd045359df714beddb" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>redundant_</b></td></tr>

</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions. <hr><h2>Member Function Documentation</h2>
<a class="anchor" name="6d8d7e2078f77b20c4544f9017fae12b"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::buffer" ref="6d8d7e2078f77b20c4544f9017fae12b" args="(tbint_type type=eri) const " -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
        <tr>
          <td class="memname">virtual const double* sc::TwoBodyTwoCenterInt::buffer           </td>
          <td>(</td>
          <td class="paramtype"><a class="el" href="classsc_1_1TwoBodyTwoCenterInt.html#07123e236ab6dfc321b513326cf16d9d">tbint_type</a>&nbsp;</td>
          <td class="paramname"> <em>type</em> = <code>eri</code>          </td>
          <td>&nbsp;)&nbsp;</td>
          <td> const<code> [virtual]</code></td>
        </tr>
      </table>
</div>
<div class="memdoc">

<p>
The computed shell integrals will be put in the buffer returned by this member. 
<p>
Some <a class="el" href="classsc_1_1TwoBodyInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyInt</a> specializations have more than one buffer: The type arguments selects which buffer is returned. If the requested type is not supported, then 0 is returned. 
</div>
</div><p>
<a class="anchor" name="f7d8221ab8f6758e844a62c163c54bb5"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::compute_shell" ref="f7d8221ab8f6758e844a62c163c54bb5" args="(int, int)=0" -->
<div class="memitem">
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          <td class="memname">virtual void sc::TwoBodyTwoCenterInt::compute_shell           </td>
          <td>(</td>
          <td class="paramtype">int&nbsp;</td>
          <td class="paramname">, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int&nbsp;</td>
          <td class="paramname"></td><td>&nbsp;</td>
        </tr>
        <tr>
          <td></td>
          <td>)</td>
          <td></td><td></td><td><code> [pure virtual]</code></td>
        </tr>
      </table>
</div>
<div class="memdoc">

<p>
Given four shell indices, integrals will be computed and placed in the buffer. 
<p>
The first index corresponds to electron 1 and the second index corresponds to electron 2. 
<p>Implemented in <a class="el" href="classsc_1_1TwoBodyTwoCenterIntV3.html#2a1e6659a32c69e3e7f9082d44630735">sc::TwoBodyTwoCenterIntV3</a>.</p>

</div>
</div><p>
<a class="anchor" name="7c121f77fa5d7c5ebd033eb4ed7c53de"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::log2_shell_bound" ref="7c121f77fa5d7c5ebd033eb4ed7c53de" args="(int=&#45;1, int=&#45;1)=0" -->
<div class="memitem">
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          <td class="memname">virtual int sc::TwoBodyTwoCenterInt::log2_shell_bound           </td>
          <td>(</td>
          <td class="paramtype">int&nbsp;</td>
          <td class="paramname"> = <code>-1</code>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int&nbsp;</td>
          <td class="paramname"> = <code>-1</code></td><td>&nbsp;</td>
        </tr>
        <tr>
          <td></td>
          <td>)</td>
          <td></td><td></td><td><code> [pure virtual]</code></td>
        </tr>
      </table>
</div>
<div class="memdoc">

<p>
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. 
<p>
An index of -1 for any argument indicates any shell. 
<p>Implemented in <a class="el" href="classsc_1_1TwoBodyTwoCenterIntV3.html#85c6b0a32af3fcf133a84eb86bb322db">sc::TwoBodyTwoCenterIntV3</a>.</p>

</div>
</div><p>
<a class="anchor" name="2ff958c5abe98b09f6c316a9bb0730c1"></a><!-- doxytag: member="sc::TwoBodyTwoCenterInt::redundant" ref="2ff958c5abe98b09f6c316a9bb0730c1" args="() const " -->
<div class="memitem">
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          <td class="memname">int sc::TwoBodyTwoCenterInt::redundant           </td>
          <td>(</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</td>
          <td> const<code> [inline]</code></td>
        </tr>
      </table>
</div>
<div class="memdoc">

<p>
If redundant is true, then keep redundant integrals in the buffer. 
<p>
The default is true. 
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="tbint_8h_source.html">tbint.h</a></ul>
</div>
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