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<hr><h1>sc::Integral Class Reference</h1>The <a class="el" href="class_sc__Integral.html">Integral</a> abstract class acts as a factory to provide objects that compute one and two electron integrals.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="integral_h-source.html">integral.h</a>></code>
<p>
Inheritance diagram for sc::Integral<p><center><img src="class_sc__Integral_inherit_graph.gif" border="0" usemap="#sc::Integral_inherit_map" alt="Inheritance graph"></center>
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::Integral:<p><center><img src="class_sc__Integral_coll_graph.gif" border="0" usemap="#sc::Integral_coll_map" alt="Collaboration graph"></center>
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__Integral-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::Integral::Integral"></a>
</td><td valign=bottom><a class="el" href="class_sc__Integral.html#a0">Integral</a> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td> </td><td><font size=-1><em>Restore the <a class="el" href="class_sc__Integral.html">Integral</a> object from the given <a class="el" href="class_sc__StateIn.html">StateIn</a> object.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::Integral::Integral"></a>
</td><td valign=bottom><a class="el" href="class_sc__Integral.html#a1">Integral</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > &)</td></tr>
<tr><td> </td><td><font size=-1><em><a class="el" href="class_sc__Integral.html">Integral</a> the <a class="el" href="class_sc__Integral.html">Integral</a> object from the given <a class="el" href="class_sc__KeyVal.html">KeyVal</a> object.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a2">save_data_state</a> (<a class="el" href="class_sc__StateOut.html">StateOut</a> &)</td></tr>
<tr><td> </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="#a2">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::Integral::equiv"></a>
virtual int </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a3">equiv</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< Integral > &)</td></tr>
<tr><td> </td><td><font size=-1><em>Returns nonzero if this and the given <a class="el" href="class_sc__Integral.html">Integral</a> object have the same integral ordering, normalization conventions, etc.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::Integral::set_storage"></a>
void </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a4">set_storage</a> (size_t i)</td></tr>
<tr><td> </td><td><font size=-1><em>Sets the total amount of storage, in bytes, that is available.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::Integral::storage_used"></a>
size_t </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a5">storage_used</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns how much storage has been used.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::Integral::storage_unused"></a>
size_t </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a6">storage_unused</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns how much storage was not needed.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::Integral::adjust_storage"></a>
void </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a7">adjust_storage</a> (ptrdiff_t s)</td></tr>
<tr><td> </td><td><font size=-1><em>The specific integral classes use this to tell <a class="el" href="class_sc__Integral.html">Integral</a> how much memory they are using/freeing.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::Integral::petite_list"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><PetiteList> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a8">petite_list</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return the PetiteList object.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::Integral::petite_list"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><PetiteList> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a9">petite_list</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &)</td></tr>
<tr><td> </td><td><font size=-1><em>Return the PetiteList object for the given basis set.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a class="el" href="class_sc__ShellRotation.html">ShellRotation</a> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a10">shell_rotation</a> (int am, <a class="el" href="class_sc__SymmetryOperation.html">SymmetryOperation</a> &, int pure=0)</td></tr>
<tr><td> </td><td><font size=-1><em>Return the <a class="el" href="class_sc__ShellRotation.html">ShellRotation</a> object for a shell of the given angular momentum.</em> <a href="#a10">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::Integral::set_basis"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a11">set_basis</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b1, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b2=0, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b3=0, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b4=0)</td></tr>
<tr><td> </td><td><font size=-1><em>Set the basis set for each center.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual <a class="el" href="class_sc__CartesianIter.html">CartesianIter</a>* </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a12">new_cartesian_iter</a> (int)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__CartesianIter.html">CartesianIter</a> object.</em> <a href="#a12">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual <a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a>* </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a13">new_redundant_cartesian_iter</a> (int)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a> object.</em> <a href="#a13">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual <a class="el" href="class_sc__RedundantCartesianSubIter.html">RedundantCartesianSubIter</a>* </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a14">new_redundant_cartesian_sub_iter</a> (int)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__RedundantCartesianSubIter.html">RedundantCartesianSubIter</a> object.</em> <a href="#a14">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual <a class="el" href="class_sc__SphericalTransformIter.html">SphericalTransformIter</a>* </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a15">new_spherical_transform_iter</a> (int l, int inv=0, int subl=-1)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__SphericalTransformIter.html">SphericalTransformIter</a> object.</em> <a href="#a15">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual const <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a>* </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a16">spherical_transform</a> (int l, int inv=0, int subl=-1)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Return a <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a> object.</em> <a href="#a16">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a17" doxytag="sc::Integral::overlap"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a17">overlap</a> ()=0</td></tr>
<tr><td> </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="a18" doxytag="sc::Integral::kinetic"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a18">kinetic</a> ()=0</td></tr>
<tr><td> </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="a19" doxytag="sc::Integral::point_charge"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a19">point_charge</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< PointChargeData > &)=0</td></tr>
<tr><td> </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>virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a20">nuclear</a> ()=0</td></tr>
<tr><td> </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="#a20">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a21" doxytag="sc::Integral::hcore"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a21">hcore</a> ()=0</td></tr>
<tr><td> </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="a22" doxytag="sc::Integral::efield_dot_vector"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a22">efield_dot_vector</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< EfieldDotVectorData > &)=0</td></tr>
<tr><td> </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="a23" doxytag="sc::Integral::dipole"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a23">dipole</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< DipoleData > &)=0</td></tr>
<tr><td> </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="a24" doxytag="sc::Integral::overlap_deriv"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a24">overlap_deriv</a> ()=0</td></tr>
<tr><td> </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="a25" doxytag="sc::Integral::kinetic_deriv"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a25">kinetic_deriv</a> ()=0</td></tr>
<tr><td> </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="a26" doxytag="sc::Integral::nuclear_deriv"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a26">nuclear_deriv</a> ()=0</td></tr>
<tr><td> </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="a27" doxytag="sc::Integral::hcore_deriv"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyDerivInt.html">OneBodyDerivInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a27">hcore_deriv</a> ()=0</td></tr>
<tr><td> </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="a28" doxytag="sc::Integral::electron_repulsion"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__TwoBodyInt.html">TwoBodyInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a28">electron_repulsion</a> ()=0</td></tr>
<tr><td> </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="a29" doxytag="sc::Integral::electron_repulsion_deriv"></a>
virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__TwoBodyDerivInt.html">TwoBodyDerivInt</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a29">electron_repulsion_deriv</a> ()=0</td></tr>
<tr><td> </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="a30" doxytag="sc::Integral::messagegrp"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__MessageGrp.html">MessageGrp</a>> </td><td valign=bottom><a class="el" href="class_sc__Integral.html#a30">messagegrp</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return the <a class="el" href="class_sc__MessageGrp.html">MessageGrp</a> used by the integrals objects.</em></font><br><br></td></tr>
<tr><td colspan=2><br><h2>Protected Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="b0" doxytag="sc::Integral::Integral"></a>
</td><td valign=bottom><a class="el" href="class_sc__Integral.html#b0">Integral</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b1, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b2, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b3, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &b4)</td></tr>
<tr><td> </td><td><font size=-1><em>Initialize the <a class="el" href="class_sc__Integral.html">Integral</a> object given a <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> for each center.</em></font><br><br></td></tr>
<tr><td colspan=2><br><h2>Protected Attributes</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="n0" doxytag="sc::Integral::bs1_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs1_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::Integral::bs2_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs2_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::Integral::bs3_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs3_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::Integral::bs4_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs4_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::Integral::storage_"></a>
size_t </td><td valign=bottom><b>storage_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::Integral::storage_used_"></a>
size_t </td><td valign=bottom><b>storage_used_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::Integral::grp_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__MessageGrp.html">MessageGrp</a>> </td><td valign=bottom><b>grp_</b></td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__Integral.html">Integral</a> abstract class acts as a factory to provide objects that compute one and two electron integrals.
<p>
<hr><h2>Member Function Documentation</h2>
<a name="a12" doxytag="sc::Integral::new_cartesian_iter"></a><p>
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<a class="el" href="class_sc__CartesianIter.html">CartesianIter</a> * sc::Integral::new_cartesian_iter (
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<td valign="bottom"><b>
int )<code> [pure virtual]</code>
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<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 in <a class="el" href="class_sc__IntegralV3.html#a5">sc::IntegralV3</a>. </td>
</tr>
</table>
<a name="a13" doxytag="sc::Integral::new_redundant_cartesian_iter"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
<a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a> * sc::Integral::new_redundant_cartesian_iter (
</b></td>
<td valign="bottom"><b>
int )<code> [pure virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Return a <a class="el" href="class_sc__RedundantCartesianIter.html">RedundantCartesianIter</a> object.
<p>
The caller is responsible for freeing the object.
<p>
Reimplemented in <a class="el" href="class_sc__IntegralV3.html#a6">sc::IntegralV3</a>. </td>
</tr>
</table>
<a name="a14" doxytag="sc::Integral::new_redundant_cartesian_sub_iter"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
<a class="el" href="class_sc__RedundantCartesianSubIter.html">RedundantCartesianSubIter</a> * sc::Integral::new_redundant_cartesian_sub_iter (
</b></td>
<td valign="bottom"><b>
int )<code> [pure virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<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 in <a class="el" href="class_sc__IntegralV3.html#a7">sc::IntegralV3</a>. </td>
</tr>
</table>
<a name="a15" doxytag="sc::Integral::new_spherical_transform_iter"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
<a class="el" href="class_sc__SphericalTransformIter.html">SphericalTransformIter</a> * sc::Integral::new_spherical_transform_iter (
</b></td>
<td valign="bottom"><b>
int <em>l</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>inv</em> = 0,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>subl</em> = -1 )<code> [pure virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<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 in <a class="el" href="class_sc__IntegralV3.html#a8">sc::IntegralV3</a>. </td>
</tr>
</table>
<a name="a20" doxytag="sc::Integral::nuclear"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
<a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__OneBodyInt.html">OneBodyInt</a> > sc::Integral::nuclear (
</b></td>
<td valign="bottom"><b>
)<code> [pure virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<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 in <a class="el" href="class_sc__IntegralV3.html#a13">sc::IntegralV3</a>. </td>
</tr>
</table>
<a name="a2" doxytag="sc::Integral::save_data_state"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
void sc::Integral::save_data_state (
</b></td>
<td valign="bottom"><b>
<a class="el" href="class_sc__StateOut.html">StateOut</a> & <em>s</em> )<code> [virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<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__SavableState.html#a5">sc::SavableState</a>.
<p>
Reimplemented in <a class="el" href="class_sc__IntegralV3.html#a4">sc::IntegralV3</a>. </td>
</tr>
</table>
<a name="a10" doxytag="sc::Integral::shell_rotation"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
<a class="el" href="class_sc__ShellRotation.html">ShellRotation</a> sc::Integral::shell_rotation (
</b></td>
<td valign="bottom"><b>
int <em>am</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
<a class="el" href="class_sc__SymmetryOperation.html">SymmetryOperation</a> &,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>pure</em> = 0 )
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Return the <a class="el" href="class_sc__ShellRotation.html">ShellRotation</a> object for a shell of the given angular momentum.
<p>
Pass nonzero to pure to do solid harmonics. </td>
</tr>
</table>
<a name="a16" doxytag="sc::Integral::spherical_transform"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
const <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a> * sc::Integral::spherical_transform (
</b></td>
<td valign="bottom"><b>
int <em>l</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>inv</em> = 0,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>subl</em> = -1 )<code> [pure virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Return a <a class="el" href="class_sc__SphericalTransform.html">SphericalTransform</a> object.
<p>
The pointer is only valid while this <a class="el" href="class_sc__Integral.html">Integral</a> object is valid.
<p>
Reimplemented in <a class="el" href="class_sc__IntegralV3.html#a9">sc::IntegralV3</a>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="integral_h-source.html">integral.h</a></ul>
<hr>
<address>
<small>
Generated at Mon Oct 14 14:17:02 2002 for <a
href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a>
2.1.2 using the documentation package <a
href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a>
1.2.5.
</small>
</address>
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