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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html">OneBodyOneCenterDerivInt</a>
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<h1>sc::OneBodyOneCenterDerivInt Class Reference</h1><!-- doxytag: class="sc::OneBodyOneCenterDerivInt" --><!-- doxytag: inherits="sc::RefCount" --><a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html" title="OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body...">OneBodyOneCenterDerivInt</a> is an abstract base class for objects that compute one body derivative integrals on a single center.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="obint_8h_source.html">obint.h</a>></code>
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Inheritance diagram for sc::OneBodyOneCenterDerivInt:</div>
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<p><center><img src="classsc_1_1OneBodyOneCenterDerivInt.png" usemap="#sc::OneBodyOneCenterDerivInt_map" border="0" alt=""></center>
<map name="sc::OneBodyOneCenterDerivInt_map">
<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,190,80">
<area href="classsc_1_1Identity.html" alt="sc::Identity" shape="rect" coords="0,0,190,24">
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<a href="classsc_1_1OneBodyOneCenterDerivInt-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="edf7dc7ae453ea03657fe0a782a6232f"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::OneBodyOneCenterDerivInt" ref="edf7dc7ae453ea03657fe0a782a6232f" args="(Integral *, const Ref< GaussianBasisSet > &b)" -->
</td><td class="memItemRight" valign="bottom"><b>OneBodyOneCenterDerivInt</b> (<a class="el" href="classsc_1_1Integral.html">Integral</a> *, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="84ad5878e7badde81ca472388c0426e0"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::nbasis" ref="84ad5878e7badde81ca472388c0426e0" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html#84ad5878e7badde81ca472388c0426e0">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="2e8a2125670ef6e75b36cccf03150a0d"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::nbasis1" ref="2e8a2125670ef6e75b36cccf03150a0d" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html#2e8a2125670ef6e75b36cccf03150a0d">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="c7d88896efdfdc1a0531775fe61eeeef"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::nshell" ref="c7d88896efdfdc1a0531775fe61eeeef" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html#c7d88896efdfdc1a0531775fe61eeeef">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="d0f2c37f9b49ea7d668c765c11944839"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::nshell1" ref="d0f2c37f9b49ea7d668c765c11944839" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html#d0f2c37f9b49ea7d668c765c11944839">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="e5411bd94fe80caffdd45ddfbe84adb6"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::basis" ref="e5411bd94fe80caffdd45ddfbe84adb6" 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_1OneBodyOneCenterDerivInt.html#e5411bd94fe80caffdd45ddfbe84adb6">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="3b7f39bde8ab8a6da422b4b66b1355ca"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::basis1" ref="3b7f39bde8ab8a6da422b4b66b1355ca" 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_1OneBodyOneCenterDerivInt.html#3b7f39bde8ab8a6da422b4b66b1355ca">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">const double * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html#be1d26dc076e9dcc033db63b3094c3f0">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. <a href="#be1d26dc076e9dcc033db63b3094c3f0"></a><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_1OneBodyOneCenterDerivInt.html#e9b0a5c0dba73e823da2905bb3578cfe">compute_shell</a> (int ish, <a class="el" href="classsc_1_1DerivCenters.html">DerivCenters</a> &)=0</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight"><a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> the derivative integrals and place the result in the buffer returned by <a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html#be1d26dc076e9dcc033db63b3094c3f0" title="The computed shell integrals will be put in the buffer returned by this member.">buffer()</a>. <a href="#e9b0a5c0dba73e823da2905bb3578cfe"></a><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_1OneBodyOneCenterDerivInt.html#43a2fc8ae5dfad683ef368f7428dcf46">compute_shell</a> (int ish, int center)=0</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight"><a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> the derivative integrals with respect to the given center and place the result in the buffer returned by <a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html#be1d26dc076e9dcc033db63b3094c3f0" title="The computed shell integrals will be put in the buffer returned by this member.">buffer()</a>. <a href="#43a2fc8ae5dfad683ef368f7428dcf46"></a><br></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="cf1eb7f2899f5cdde41d445d8532b2b7"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::integral_" ref="cf1eb7f2899f5cdde41d445d8532b2b7" 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="8ecb3d632dde749c59e3cc05c1a2fe6b"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::bs1" ref="8ecb3d632dde749c59e3cc05c1a2fe6b" 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="75de8092ae076b317efd1cbe4a0c2dac"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::buffer_" ref="75de8092ae076b317efd1cbe4a0c2dac" args="" -->
double * </td><td class="memItemRight" valign="bottom"><b>buffer_</b></td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html" title="OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body...">OneBodyOneCenterDerivInt</a> is an abstract base class for objects that compute one body derivative integrals on a single center.
<p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="be1d26dc076e9dcc033db63b3094c3f0"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::buffer" ref="be1d26dc076e9dcc033db63b3094c3f0" args="() const " -->
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<td class="memname">const double* sc::OneBodyOneCenterDerivInt::buffer </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> const</td>
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<p>
The computed shell integrals will be put in the buffer returned by this member.
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<a class="anchor" name="43a2fc8ae5dfad683ef368f7428dcf46"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::compute_shell" ref="43a2fc8ae5dfad683ef368f7428dcf46" args="(int ish, int center)=0" -->
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<td class="memname">virtual void sc::OneBodyOneCenterDerivInt::compute_shell </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>ish</em>, </td>
</tr>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> <em>center</em></td><td> </td>
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<td></td>
<td>)</td>
<td></td><td></td><td><code> [pure virtual]</code></td>
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<div class="memdoc">
<p>
<a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> the derivative integrals with respect to the given center and place the result in the buffer returned by <a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html#be1d26dc076e9dcc033db63b3094c3f0" title="The computed shell integrals will be put in the buffer returned by this member.">buffer()</a>.
<p>
</div>
</div><p>
<a class="anchor" name="e9b0a5c0dba73e823da2905bb3578cfe"></a><!-- doxytag: member="sc::OneBodyOneCenterDerivInt::compute_shell" ref="e9b0a5c0dba73e823da2905bb3578cfe" args="(int ish, DerivCenters &)=0" -->
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<td class="memname">virtual void sc::OneBodyOneCenterDerivInt::compute_shell </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>ish</em>, </td>
</tr>
<tr>
<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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<div class="memdoc">
<p>
<a class="el" href="classsc_1_1Compute.html" title="The Compute class provides a means of keeping results up to date.">Compute</a> the derivative integrals and place the result in the buffer returned by <a class="el" href="classsc_1_1OneBodyOneCenterDerivInt.html#be1d26dc076e9dcc033db63b3094c3f0" title="The computed shell integrals will be put in the buffer returned by this member.">buffer()</a>.
<p>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="obint_8h_source.html">obint.h</a></ul>
</div>
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