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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html">TwoBodyThreeCenterDerivInt</a>
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<h1>sc::TwoBodyThreeCenterDerivInt Class Reference</h1><!-- doxytag: class="sc::TwoBodyThreeCenterDerivInt" --><!-- doxytag: inherits="sc::RefCount" -->This is an abstract base type for classes that compute three centers integrals involving two electrons.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="tbint_8h_source.html">tbint.h</a>></code>
<p>
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Inheritance diagram for sc::TwoBodyThreeCenterDerivInt:</div>
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<p><center><img src="classsc_1_1TwoBodyThreeCenterDerivInt.png" usemap="#sc::TwoBodyThreeCenterDerivInt_map" border="0" alt=""></center>
<map name="sc::TwoBodyThreeCenterDerivInt_map">
<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,198,80">
<area href="classsc_1_1Identity.html" alt="sc::Identity" shape="rect" coords="0,0,198,24">
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<p>
<a href="classsc_1_1TwoBodyThreeCenterDerivInt-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="3b0c666f09c66ca0a93fcba0b7e93b89"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::nbasis" ref="3b0c666f09c66ca0a93fcba0b7e93b89" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#3b0c666f09c66ca0a93fcba0b7e93b89">nbasis</a> () const </td></tr>
<tr><td class="mdescLeft"> </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="5dbb5eec716778983f86f853524318f1"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::nbasis1" ref="5dbb5eec716778983f86f853524318f1" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#5dbb5eec716778983f86f853524318f1">nbasis1</a> () const </td></tr>
<tr><td class="mdescLeft"> </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="d6629669375104657b7337767088418c"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::nbasis2" ref="d6629669375104657b7337767088418c" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#d6629669375104657b7337767088418c">nbasis2</a> () const </td></tr>
<tr><td class="mdescLeft"> </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="63f819d8b93d20a319cffef26b3f9e7c"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::nbasis3" ref="63f819d8b93d20a319cffef26b3f9e7c" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#63f819d8b93d20a319cffef26b3f9e7c">nbasis3</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of basis functions on center three. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f1a72053e4b2ce59be9823dd039b46ae"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::nshell" ref="f1a72053e4b2ce59be9823dd039b46ae" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#f1a72053e4b2ce59be9823dd039b46ae">nshell</a> () const </td></tr>
<tr><td class="mdescLeft"> </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="f2ca86b47751cb12aaca0a6967ddd2c2"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::nshell1" ref="f2ca86b47751cb12aaca0a6967ddd2c2" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#f2ca86b47751cb12aaca0a6967ddd2c2">nshell1</a> () const </td></tr>
<tr><td class="mdescLeft"> </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="d96bbee3f6e6bf3e0b60cdb3649e3bbd"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::nshell2" ref="d96bbee3f6e6bf3e0b60cdb3649e3bbd" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#d96bbee3f6e6bf3e0b60cdb3649e3bbd">nshell2</a> () const </td></tr>
<tr><td class="mdescLeft"> </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="eb2ced9ddf942d72ee470ad74f6068da"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::nshell3" ref="eb2ced9ddf942d72ee470ad74f6068da" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#eb2ced9ddf942d72ee470ad74f6068da">nshell3</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the number of shells on center three. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4da9f9511dd94f3dca8f5bef44ec7e58"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::basis" ref="4da9f9511dd94f3dca8f5bef44ec7e58" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#4da9f9511dd94f3dca8f5bef44ec7e58">basis</a> ()</td></tr>
<tr><td class="mdescLeft"> </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="8f304ce6e562b37eda335351930b7769"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::basis1" ref="8f304ce6e562b37eda335351930b7769" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#8f304ce6e562b37eda335351930b7769">basis1</a> ()</td></tr>
<tr><td class="mdescLeft"> </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="fa28965bc6fbd64788f62ccf68f25f9f"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::basis2" ref="fa28965bc6fbd64788f62ccf68f25f9f" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#fa28965bc6fbd64788f62ccf68f25f9f">basis2</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the basis set on center two. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a44efd705adf3909ebe8fb1a042288b9"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::basis3" ref="a44efd705adf3909ebe8fb1a042288b9" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#a44efd705adf3909ebe8fb1a042288b9">basis3</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the basis set on center three. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9f33f03d9fe5c57378e7d4d39bd088ee"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::buffer" ref="9f33f03d9fe5c57378e7d4d39bd088ee" args="() const " -->
const double * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#9f33f03d9fe5c57378e7d4d39bd088ee">buffer</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">The computed shell integrals will be put in the buffer returned by this member. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">virtual void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#8163b9edc38b89a17d30baa923830a3f">compute_shell</a> (int, int, int, <a class="el" href="classsc_1_1DerivCenters.html">DerivCenters</a> &)=0</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Given for shell indices, this will cause the integral buffer to be filled in. <a href="#8163b9edc38b89a17d30baa923830a3f"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">virtual int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TwoBodyThreeCenterDerivInt.html#252bbb6c587fd3d5d5e80505103759c2">log2_shell_bound</a> (int=-1, int=-1, int=-1)=0</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return log base 2 of the maximum magnitude of any integral in a shell block. <a href="#252bbb6c587fd3d5d5e80505103759c2"></a><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="b4a086d6891248017f3d24b6d642beef"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::TwoBodyThreeCenterDerivInt" ref="b4a086d6891248017f3d24b6d642beef" args="(Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3)" -->
</td><td class="memItemRight" valign="bottom"><b>TwoBodyThreeCenterDerivInt</b> (<a class="el" href="classsc_1_1Integral.html">Integral</a> *integral, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b1, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b2, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b3)</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="32fbba04ddef41f00ef33afe326e6b86"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::integral_" ref="32fbba04ddef41f00ef33afe326e6b86" args="" -->
<a class="el" href="classsc_1_1Integral.html">Integral</a> * </td><td class="memItemRight" valign="bottom"><b>integral_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b05ecc62f8b4711720f78024f3f20674"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::bs1_" ref="b05ecc62f8b4711720f78024f3f20674" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><b>bs1_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="36b1f7c4d1ad60b08cdcc944ff89f9db"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::bs2_" ref="36b1f7c4d1ad60b08cdcc944ff89f9db" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><b>bs2_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="16b2b244dbca635d9d34b4e30eee5f8d"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::bs3_" ref="16b2b244dbca635d9d34b4e30eee5f8d" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > </td><td class="memItemRight" valign="bottom"><b>bs3_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="23fa03e4c88d5f2a9e82182fe3b5c33f"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::buffer_" ref="23fa03e4c88d5f2a9e82182fe3b5c33f" args="" -->
double * </td><td class="memItemRight" valign="bottom"><b>buffer_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
This is an abstract base type for classes that compute three centers integrals involving two electrons. <hr><h2>Member Function Documentation</h2>
<a class="anchor" name="8163b9edc38b89a17d30baa923830a3f"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::compute_shell" ref="8163b9edc38b89a17d30baa923830a3f" args="(int, int, int, DerivCenters &)=0" -->
<div class="memitem">
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<td class="memname">virtual void sc::TwoBodyThreeCenterDerivInt::compute_shell </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname">, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname">, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname">, </td>
</tr>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classsc_1_1DerivCenters.html">DerivCenters</a> & </td>
<td class="paramname"></td><td> </td>
</tr>
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<td></td>
<td>)</td>
<td></td><td></td><td><code> [pure virtual]</code></td>
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</table>
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<div class="memdoc">
<p>
Given for shell indices, this will cause the integral buffer to be filled in.
<p>
</div>
</div><p>
<a class="anchor" name="252bbb6c587fd3d5d5e80505103759c2"></a><!-- doxytag: member="sc::TwoBodyThreeCenterDerivInt::log2_shell_bound" ref="252bbb6c587fd3d5d5e80505103759c2" args="(int=-1, int=-1, int=-1)=0" -->
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<td class="memname">virtual int sc::TwoBodyThreeCenterDerivInt::log2_shell_bound </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> = <code>-1</code>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> = <code>-1</code>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> = <code>-1</code></td><td> </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.
<p>
An index of -1 for any argument indicates any shell.
</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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href="http://www.mpqc.org">MPQC</a>
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href="http://www.doxygen.org">Doxygen</a>
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