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<hr><h1>sc::IntegralV3  Class Reference</h1><a class="el" href="class_sc__IntegralV3.html">IntegralV3</a> computes integrals between Gaussian basis functions. 
<a href="#_details">More...</a>
<p>
<code>#include &lt;<a class="el" href="intv3_h-source.html">intv3.h</a>&gt;</code>
<p>
Inheritance diagram for sc::IntegralV3<p><center><img src="class_sc__IntegralV3_inherit_graph.gif" border="0" usemap="#sc::IntegralV3_inherit_map" alt="Inheritance graph"></center>
<map name="sc::IntegralV3_inherit_map">
<area href="class_sc__Integral.html" shape="rect" coords="35,280,107,299">
<area href="class_sc__SavableState.html" shape="rect" coords="21,213,122,232">
<area href="class_sc__DescribedClass.html" shape="rect" coords="14,147,129,165">
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<area href="class_sc__Identity.html" shape="rect" coords="35,13,107,32">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::IntegralV3:<p><center><img src="class_sc__IntegralV3_coll_graph.gif" border="0" usemap="#sc::IntegralV3_coll_map" alt="Collaboration graph"></center>
<map name="sc::IntegralV3_coll_map">
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<area href="class_sc__SavableState.html" shape="rect" coords="21,235,122,254">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__IntegralV3-members.html">List of all members.</a><table border=0 cellpadding=0 cellspacing=0>
<tr><td colspan=2><br><h2>Public Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="a0" doxytag="sc::IntegralV3::IntegralV3"></a>
&nbsp;</td><td valign=bottom><b>IntegralV3</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> &gt; &amp;b1=0, const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> &gt; &amp;b2=0, const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> &gt; &amp;b3=0, const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> &gt; &amp;b4=0)</td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::IntegralV3::IntegralV3"></a>
&nbsp;</td><td valign=bottom><b>IntegralV3</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &amp;)</td></tr>
<tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::IntegralV3::IntegralV3"></a>
&nbsp;</td><td valign=bottom><b>IntegralV3</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; <a class="el" href="class_sc__KeyVal.html">KeyVal</a> &gt; &amp;)</td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::IntegralV3::~IntegralV3"></a>
&nbsp;</td><td valign=bottom><b>~IntegralV3</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a4">save_data_state</a> (<a class="el" href="class_sc__StateOut.html">StateOut</a> &amp;)</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">StateIn</a> CTOR initializes them.</em> <a href="#a4">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a class="el" href="class_sc__CartesianIter.html">CartesianIter</a>*&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a5">new_cartesian_iter</a> (int)</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__CartesianIter.html">CartesianIter</a> object.</em> <a href="#a5">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a>*&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a6">new_redundant_cartesian_iter</a> (int)</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a> object.</em> <a href="#a6">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a class="el" href="class_sc__RedundantCartesianSubIter.html">RedundantCartesianSubIter</a>*&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a7">new_redundant_cartesian_sub_iter</a> (int)</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__RedundantCartesianSubIter.html">RedundantCartesianSubIter</a> object.</em> <a href="#a7">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a class="el" href="class_sc__SphericalTransformIter.html">SphericalTransformIter</a>*&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a8">new_spherical_transform_iter</a> (int l, int inv=0, int subl=-1)</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__SphericalTransformIter.html">SphericalTransformIter</a> object.</em> <a href="#a8">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>const <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a>*&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a9">spherical_transform</a> (int l, int inv=0, int subl=-1)</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a> object.</em> <a href="#a9">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::IntegralV3::overlap"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a10">overlap</a> ()</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the overlap.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::IntegralV3::kinetic"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a11">kinetic</a> ()</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the kinetic energy.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::IntegralV3::point_charge"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a12">point_charge</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; PointChargeData &gt; &amp;=0)</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the integrals for interactions with point charges.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a13">nuclear</a> ()</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the nuclear repulsion integrals.</em> <a href="#a13">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::IntegralV3::hcore"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a14">hcore</a> ()</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the core Hamiltonian integrals.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a15" doxytag="sc::IntegralV3::efield_dot_vector"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a15">efield_dot_vector</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; EfieldDotVectorData &gt; &amp;=0)</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the electric field integrals dotted with a given vector.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a16" doxytag="sc::IntegralV3::dipole"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a16">dipole</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; DipoleData &gt; &amp;=0)</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes dipole moment integrals.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a17" doxytag="sc::IntegralV3::overlap_deriv"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a17">overlap_deriv</a> ()</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a> that computes overlap derivatives.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a18" doxytag="sc::IntegralV3::kinetic_deriv"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a18">kinetic_deriv</a> ()</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a> that computes kinetic energy derivatives.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a19" doxytag="sc::IntegralV3::nuclear_deriv"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a19">nuclear_deriv</a> ()</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a> that computes nuclear repulsion derivatives.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a20" doxytag="sc::IntegralV3::hcore_deriv"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a20">hcore_deriv</a> ()</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a> that computes core Hamiltonian derivatives.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a21" doxytag="sc::IntegralV3::electron_repulsion"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__TwoBodyInt.html">TwoBodyInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a21">electron_repulsion</a> ()</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__TwoBodyInt.html">TwoBodyInt</a> that computes electron repulsion integrals.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a22" doxytag="sc::IntegralV3::electron_repulsion_deriv"></a>
<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__TwoBodyDerivInt.html">TwoBodyDerivInt</a>&gt;&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a22">electron_repulsion_deriv</a> ()</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Return a <a class="el" href="class_sc__TwoBodyDerivInt.html">TwoBodyDerivInt</a> that computes electron repulsion derivatives.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a23" doxytag="sc::IntegralV3::set_basis"></a>
void&nbsp;</td><td valign=bottom><a class="el" href="class_sc__IntegralV3.html#a23">set_basis</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> &gt; &amp;b1, const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> &gt; &amp;b2=0, const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> &gt; &amp;b3=0, const <a class="el" href="class_sc__Ref.html">Ref</a>&lt; <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> &gt; &amp;b4=0)</td></tr>
<tr><td>&nbsp;</td><td><font size=-1><em>Set the basis set for each center.</em></font><br><br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="class_sc__IntegralV3.html">IntegralV3</a> computes integrals between Gaussian basis functions.
<p>
<hr><h2>Member Function Documentation</h2>
<a name="a5" doxytag="sc::IntegralV3::new_cartesian_iter"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
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    <td class="md">
      <table cellpadding="0" cellspacing="0" border="0">
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          <td nowrap valign="top"><b> 
<a class="el" href="class_sc__CartesianIter.html">CartesianIter</a>* sc::IntegralV3::new_cartesian_iter (
          </b></td>
          <td valign="bottom"><b>
int&nbsp;)<code> [virtual]</code>
          </b></td>
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    </td>
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</table>
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  <tr>
    <td>
      &nbsp;
    </td>
    <td>

<p>
Return a <a class="el" href="class_sc__CartesianIter.html">CartesianIter</a> object.
<p>
The caller is responsible for freeing the object. 
<p>
Reimplemented from <a class="el" href="class_sc__Integral.html#a12">sc::Integral</a>.    </td>
  </tr>
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<a name="a6" doxytag="sc::IntegralV3::new_redundant_cartesian_iter"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
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<a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a>* sc::IntegralV3::new_redundant_cartesian_iter (
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          <td valign="bottom"><b>
int&nbsp;)<code> [virtual]</code>
          </b></td>
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      &nbsp;
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<p>
Return a <a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a> object.
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The caller is responsible for freeing the object. 
<p>
Reimplemented from <a class="el" href="class_sc__Integral.html#a13">sc::Integral</a>.    </td>
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<a name="a7" doxytag="sc::IntegralV3::new_redundant_cartesian_sub_iter"></a><p>
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<a class="el" href="class_sc__RedundantCartesianSubIter.html">RedundantCartesianSubIter</a>* sc::IntegralV3::new_redundant_cartesian_sub_iter (
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          <td valign="bottom"><b>
int&nbsp;)<code> [virtual]</code>
          </b></td>
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<p>
Return a <a class="el" href="class_sc__RedundantCartesianSubIter.html">RedundantCartesianSubIter</a> object.
<p>
The caller is responsible for freeing the object. 
<p>
Reimplemented from <a class="el" href="class_sc__Integral.html#a14">sc::Integral</a>.    </td>
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<a name="a8" doxytag="sc::IntegralV3::new_spherical_transform_iter"></a><p>
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<a class="el" href="class_sc__SphericalTransformIter.html">SphericalTransformIter</a>* sc::IntegralV3::new_spherical_transform_iter (
          </b></td>
          <td valign="bottom"><b>
int <em>l</em>, 
          </b></td>
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          <td></td>
          <td><b>
int <em>inv</em> = 0, 
          </b></td>
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int <em>subl</em> = -1&nbsp;)<code> [virtual]</code>
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<p>
Return a <a class="el" href="class_sc__SphericalTransformIter.html">SphericalTransformIter</a> object.
<p>
The caller is responsible for freeing the object. 
<p>
Reimplemented from <a class="el" href="class_sc__Integral.html#a15">sc::Integral</a>.    </td>
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<a name="a13" doxytag="sc::IntegralV3::nuclear"></a><p>
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<a class="el" href="class_sc__Ref.html">Ref</a>&lt;<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>&gt; sc::IntegralV3::nuclear (
          </b></td>
          <td valign="bottom"><b>
)<code> [virtual]</code>
          </b></td>
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<p>
Return a <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> that computes the nuclear repulsion integrals.
<p>
Charges from the atoms on the center one are used. 
<p>
Reimplemented from <a class="el" href="class_sc__Integral.html#a20">sc::Integral</a>.    </td>
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<a name="a4" doxytag="sc::IntegralV3::save_data_state"></a><p>
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void sc::IntegralV3::save_data_state (
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<a class="el" href="class_sc__StateOut.html">StateOut</a> &amp; <em>s</em>&nbsp;)<code> [virtual]</code>
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<p>
Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">StateIn</a> CTOR initializes them.
<p>
This must be implemented by the derived class if the class has data. 
<p>
Reimplemented from <a class="el" href="class_sc__Integral.html#a2">sc::Integral</a>.    </td>
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<a name="a9" doxytag="sc::IntegralV3::spherical_transform"></a><p>
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const <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a>* sc::IntegralV3::spherical_transform (
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int <em>l</em>, 
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int <em>inv</em> = 0, 
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int <em>subl</em> = -1&nbsp;)<code> [virtual]</code>
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<p>
Return a <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a> object.
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The pointer is only valid while this <a class="el" href="class_sc__Integral.html">Integral</a> object is valid. 
<p>
Reimplemented from <a class="el" href="class_sc__Integral.html#a16">sc::Integral</a>.    </td>
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<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="intv3_h-source.html">intv3.h</a></ul>
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