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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1IntegralCCA.html">IntegralCCA</a>
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<h1>sc::IntegralCCA Class Reference</h1><!-- doxytag: class="sc::IntegralCCA" --><!-- doxytag: inherits="sc::Integral" --><a class="el" href="classsc_1_1IntegralCCA.html" title="IntegralCCA provides an SC client for CCA IntegralEvaluator components.">IntegralCCA</a> provides an SC client for CCA IntegralEvaluator components.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="intcca_8h_source.html">intcca.h</a>></code>
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Inheritance diagram for sc::IntegralCCA:</div>
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<a href="classsc_1_1IntegralCCA-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"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#4f3f2762658a62565905a4d7c34ce5da">IntegralCCA</a> (IntegralEvaluatorFactory eval_factory, bool use_opaque, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b1=0, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b2=0, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b3=0, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b4=0)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">This constructor is used when the framework is not embedded. <a href="#4f3f2762658a62565905a4d7c34ce5da"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ddcb20b5680fd7b2c411c7c0105a1c30"></a><!-- doxytag: member="sc::IntegralCCA::IntegralCCA" ref="ddcb20b5680fd7b2c411c7c0105a1c30" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>IntegralCCA</b> (<a class="el" href="classsc_1_1StateIn.html">StateIn</a> &)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#c7517ea013c5f54d99147f513d7df3d7">IntegralCCA</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">The <a class="el" href="classsc_1_1KeyVal.html" title="The KeyVal class is designed to simplify the process of allowing a user to specify...">KeyVal</a> constructor. <a href="#c7517ea013c5f54d99147f513d7df3d7"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#72dda136880c1f056a96cbd3dc25e242">save_data_state</a> (<a class="el" href="classsc_1_1StateOut.html">StateOut</a> &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a> CTOR initializes them. <a href="#72dda136880c1f056a96cbd3dc25e242"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="860ab0198ca634c63d071c3270f5d1ce"></a><!-- doxytag: member="sc::IntegralCCA::clone" ref="860ab0198ca634c63d071c3270f5d1ce" args="()" -->
<a class="el" href="classsc_1_1Integral.html">Integral</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#860ab0198ca634c63d071c3270f5d1ce">clone</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Clones the given <a class="el" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> factory. The new factory may need to have set_basis and set_storage to be called on it. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1CartesianIter.html">CartesianIter</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#fc48606f7a055908656476165f0eb62d">new_cartesian_iter</a> (int)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1CartesianIter.html" title="CartesianIter gives the ordering of the Cartesian functions within a shell for the...">CartesianIter</a> object. <a href="#fc48606f7a055908656476165f0eb62d"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1RedundantCartesianIter.html">RedundantCartesianIter</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#2b3bc17794fedbb631e76dc581bae28e">new_redundant_cartesian_iter</a> (int)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1RedundantCartesianIter.html" title="RedundantCartesianIter objects loop through all possible combinations of a given...">RedundantCartesianIter</a> object. <a href="#2b3bc17794fedbb631e76dc581bae28e"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1RedundantCartesianSubIter.html">RedundantCartesianSubIter</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#f0a7c948ed0d1e561741bc08164f5840">new_redundant_cartesian_sub_iter</a> (int)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1RedundantCartesianSubIter.html" title="Like RedundantCartesianIter, except a, b, and c are fixed to a given value.">RedundantCartesianSubIter</a> object. <a href="#f0a7c948ed0d1e561741bc08164f5840"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1SphericalTransformIter.html">SphericalTransformIter</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#5c2c73f2b76441e718db29ca4bf05324">new_spherical_transform_iter</a> (int l, int inv=0, int subl=-1)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1SphericalTransformIter.html" title="This iterates through the components of a SphericalTransform.">SphericalTransformIter</a> object. <a href="#5c2c73f2b76441e718db29ca4bf05324"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">const <a class="el" href="classsc_1_1SphericalTransform.html">SphericalTransform</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#b2478b2e4012ecd7c23665297f3e4626">spherical_transform</a> (int l, int inv=0, int subl=-1)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1SphericalTransform.html" title="This is a base class for a container for a sparse Cartesian to solid harmonic basis...">SphericalTransform</a> object. <a href="#b2478b2e4012ecd7c23665297f3e4626"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8c9dda8f3cc7d03b57b420c80fd36234"></a><!-- doxytag: member="sc::IntegralCCA::overlap" ref="8c9dda8f3cc7d03b57b420c80fd36234" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#8c9dda8f3cc7d03b57b420c80fd36234">overlap</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes the overlap. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0170eb443fd3bca9ec79f193a9e98473"></a><!-- doxytag: member="sc::IntegralCCA::kinetic" ref="0170eb443fd3bca9ec79f193a9e98473" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#0170eb443fd3bca9ec79f193a9e98473">kinetic</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes the kinetic energy. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#1b28a56feb76d807d7e58b3f257c113b">point_charge</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< PointChargeData > &=0)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes the integrals for interactions with point charges. <a href="#1b28a56feb76d807d7e58b3f257c113b"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#5ed5b4e44bb5cc3dbf710794ca867108">nuclear</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes the nuclear repulsion integrals. <a href="#5ed5b4e44bb5cc3dbf710794ca867108"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b2262a304f039389d593057a191f5bb1"></a><!-- doxytag: member="sc::IntegralCCA::hcore" ref="b2262a304f039389d593057a191f5bb1" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#b2262a304f039389d593057a191f5bb1">hcore</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes the core Hamiltonian integrals. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#8ed1e4aee05d772b73f451285d4ca62c">efield_dot_vector</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< EfieldDotVectorData > &=0)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes the electric field integrals dotted with a given vector. <a href="#8ed1e4aee05d772b73f451285d4ca62c"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#ca81b29c3d709986f99107dcc5c4b0f4">dipole</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< DipoleData > &=0)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes electric dipole moment integrals. <a href="#ca81b29c3d709986f99107dcc5c4b0f4"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#378ce76b6d8dbb492e23aca32a21a7ff">quadrupole</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< DipoleData > &=0)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes electric quadrupole moment integrals. <a href="#378ce76b6d8dbb492e23aca32a21a7ff"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="48c69ceb28ac58ec85dd68b879ef7b45"></a><!-- doxytag: member="sc::IntegralCCA::overlap_deriv" ref="48c69ceb28ac58ec85dd68b879ef7b45" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyDerivInt.html">OneBodyDerivInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#48c69ceb28ac58ec85dd68b879ef7b45">overlap_deriv</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyDerivInt.html" title="OneBodyDerivInt is an abstract base class for objects that compute one body derivative...">OneBodyDerivInt</a> that computes overlap derivatives. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5560f0444caa0ef77027d5862f598ded"></a><!-- doxytag: member="sc::IntegralCCA::kinetic_deriv" ref="5560f0444caa0ef77027d5862f598ded" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyDerivInt.html">OneBodyDerivInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#5560f0444caa0ef77027d5862f598ded">kinetic_deriv</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyDerivInt.html" title="OneBodyDerivInt is an abstract base class for objects that compute one body derivative...">OneBodyDerivInt</a> that computes kinetic energy derivatives. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ceec96fdba5d02a4a925694e422427c0"></a><!-- doxytag: member="sc::IntegralCCA::nuclear_deriv" ref="ceec96fdba5d02a4a925694e422427c0" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyDerivInt.html">OneBodyDerivInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#ceec96fdba5d02a4a925694e422427c0">nuclear_deriv</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyDerivInt.html" title="OneBodyDerivInt is an abstract base class for objects that compute one body derivative...">OneBodyDerivInt</a> that computes nuclear repulsion derivatives. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d4df42ddd0a80ce6a291ca106d48fb60"></a><!-- doxytag: member="sc::IntegralCCA::hcore_deriv" ref="d4df42ddd0a80ce6a291ca106d48fb60" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1OneBodyDerivInt.html">OneBodyDerivInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#d4df42ddd0a80ce6a291ca106d48fb60">hcore_deriv</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1OneBodyDerivInt.html" title="OneBodyDerivInt is an abstract base class for objects that compute one body derivative...">OneBodyDerivInt</a> that computes core Hamiltonian derivatives. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c9b2ade24330d575919027b98749a00d"></a><!-- doxytag: member="sc::IntegralCCA::electron_repulsion" ref="c9b2ade24330d575919027b98749a00d" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1TwoBodyInt.html">TwoBodyInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#c9b2ade24330d575919027b98749a00d">electron_repulsion</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <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> that computes electron repulsion integrals. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="308201527b53e9fdc880940fb2f6d602"></a><!-- doxytag: member="sc::IntegralCCA::electron_repulsion_deriv" ref="308201527b53e9fdc880940fb2f6d602" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1TwoBodyDerivInt.html">TwoBodyDerivInt</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#308201527b53e9fdc880940fb2f6d602">electron_repulsion_deriv</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return a <a class="el" href="classsc_1_1TwoBodyDerivInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyDerivInt</a> that computes electron repulsion derivatives. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4b4729544cbf48e1355344da2cda36fb"></a><!-- doxytag: member="sc::IntegralCCA::set_basis" ref="4b4729544cbf48e1355344da2cda36fb" args="(const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCCA.html#4b4729544cbf48e1355344da2cda36fb">set_basis</a> (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=0, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b3=0, const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > &b4=0)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Set the basis set for each center. <br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="classsc_1_1IntegralCCA.html" title="IntegralCCA provides an SC client for CCA IntegralEvaluator components.">IntegralCCA</a> provides an SC client for CCA IntegralEvaluator components.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" name="4f3f2762658a62565905a4d7c34ce5da"></a><!-- doxytag: member="sc::IntegralCCA::IntegralCCA" ref="4f3f2762658a62565905a4d7c34ce5da" args="(IntegralEvaluatorFactory eval_factory, bool use_opaque, const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)" -->
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<td class="memname">sc::IntegralCCA::IntegralCCA </td>
<td>(</td>
<td class="paramtype">IntegralEvaluatorFactory </td>
<td class="paramname"> <em>eval_factory</em>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">bool </td>
<td class="paramname"> <em>use_opaque</em>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > & </td>
<td class="paramname"> <em>b1</em> = <code>0</code>, </td>
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<td class="paramkey"></td>
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<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > & </td>
<td class="paramname"> <em>b2</em> = <code>0</code>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > & </td>
<td class="paramname"> <em>b3</em> = <code>0</code>, </td>
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<td class="paramkey"></td>
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<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1GaussianBasisSet.html">GaussianBasisSet</a> > & </td>
<td class="paramname"> <em>b4</em> = <code>0</code></td><td> </td>
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<td>)</td>
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<p>
This constructor is used when the framework is not embedded.
<p>
</div>
</div><p>
<a class="anchor" name="c7517ea013c5f54d99147f513d7df3d7"></a><!-- doxytag: member="sc::IntegralCCA::IntegralCCA" ref="c7517ea013c5f54d99147f513d7df3d7" args="(const Ref< KeyVal > &)" -->
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<td class="memname">sc::IntegralCCA::IntegralCCA </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > & </td>
<td class="paramname"> </td>
<td> ) </td>
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The <a class="el" href="classsc_1_1KeyVal.html" title="The KeyVal class is designed to simplify the process of allowing a user to specify...">KeyVal</a> constructor.
<p>
This constructor is used when the framework is embedded. The following keywords are read:<p>
<dl>
<dt><code>evaluator_factory</code></dt>
<dd>This gives the symbol name of a CCA IntegralEvaluatorFactory component. This symbol name should also appear in the cca-load argument. The default is <code>MPQC.IntegralEvaluatorFactory</code>.<p>
</dd>
<dt><code>integral_package</code></dt>
<dd>If the default <code>MPQC.IntegralEvaluatorFactory</code> is used, then this option may be used to specify the integrals package to use (<code>intv3</code> or <code>cints</code>). The default is <code>intv3</code>.<p>
</dd>
<dt><code>molecule</code></dt>
<dd>This gives a molecule object, it is required. </dd>
</dl>
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</div><p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="ca81b29c3d709986f99107dcc5c4b0f4"></a><!-- doxytag: member="sc::IntegralCCA::dipole" ref="ca81b29c3d709986f99107dcc5c4b0f4" args="(const Ref< DipoleData > &=0)" -->
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<td class="memname"><a class="el" href="classsc_1_1Ref.html">Ref</a><<a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a>> sc::IntegralCCA::dipole </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< DipoleData > & </td>
<td class="paramname"> = <code>0</code> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
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Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes electric dipole moment integrals.
<p>
The canonical order of integrals in a set is x, y, z.
<p>Implements <a class="el" href="classsc_1_1Integral.html#286e6432c227e3f9aaa6473c0dc0cf00">sc::Integral</a>.</p>
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</div><p>
<a class="anchor" name="8ed1e4aee05d772b73f451285d4ca62c"></a><!-- doxytag: member="sc::IntegralCCA::efield_dot_vector" ref="8ed1e4aee05d772b73f451285d4ca62c" args="(const Ref< EfieldDotVectorData > &=0)" -->
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<td class="memname"><a class="el" href="classsc_1_1Ref.html">Ref</a><<a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a>> sc::IntegralCCA::efield_dot_vector </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< EfieldDotVectorData > & </td>
<td class="paramname"> = <code>0</code> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
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Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes the electric field integrals dotted with a given vector.
<p>
<p>Implements <a class="el" href="classsc_1_1Integral.html#b0da84e472955b9969545213831d0302">sc::Integral</a>.</p>
</div>
</div><p>
<a class="anchor" name="fc48606f7a055908656476165f0eb62d"></a><!-- doxytag: member="sc::IntegralCCA::new_cartesian_iter" ref="fc48606f7a055908656476165f0eb62d" args="(int)" -->
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<td class="memname"><a class="el" href="classsc_1_1CartesianIter.html">CartesianIter</a>* sc::IntegralCCA::new_cartesian_iter </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
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Return a <a class="el" href="classsc_1_1CartesianIter.html" title="CartesianIter gives the ordering of the Cartesian functions within a shell for the...">CartesianIter</a> object.
<p>
The caller is responsible for freeing the object.
<p>Implements <a class="el" href="classsc_1_1Integral.html#6379de753613a427efadbef4bb246751">sc::Integral</a>.</p>
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<a class="anchor" name="2b3bc17794fedbb631e76dc581bae28e"></a><!-- doxytag: member="sc::IntegralCCA::new_redundant_cartesian_iter" ref="2b3bc17794fedbb631e76dc581bae28e" args="(int)" -->
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<td class="memname"><a class="el" href="classsc_1_1RedundantCartesianIter.html">RedundantCartesianIter</a>* sc::IntegralCCA::new_redundant_cartesian_iter </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> </td>
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<td><code> [virtual]</code></td>
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Return a <a class="el" href="classsc_1_1RedundantCartesianIter.html" title="RedundantCartesianIter objects loop through all possible combinations of a given...">RedundantCartesianIter</a> object.
<p>
The caller is responsible for freeing the object.
<p>Implements <a class="el" href="classsc_1_1Integral.html#141b2581d10b08a5179c5187387cda1f">sc::Integral</a>.</p>
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<a class="anchor" name="f0a7c948ed0d1e561741bc08164f5840"></a><!-- doxytag: member="sc::IntegralCCA::new_redundant_cartesian_sub_iter" ref="f0a7c948ed0d1e561741bc08164f5840" args="(int)" -->
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<td class="memname"><a class="el" href="classsc_1_1RedundantCartesianSubIter.html">RedundantCartesianSubIter</a>* sc::IntegralCCA::new_redundant_cartesian_sub_iter </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
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Return a <a class="el" href="classsc_1_1RedundantCartesianSubIter.html" title="Like RedundantCartesianIter, except a, b, and c are fixed to a given value.">RedundantCartesianSubIter</a> object.
<p>
The caller is responsible for freeing the object.
<p>Implements <a class="el" href="classsc_1_1Integral.html#a74d18679e069d673bcc5bb8fa7a80f0">sc::Integral</a>.</p>
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<a class="anchor" name="5c2c73f2b76441e718db29ca4bf05324"></a><!-- doxytag: member="sc::IntegralCCA::new_spherical_transform_iter" ref="5c2c73f2b76441e718db29ca4bf05324" args="(int l, int inv=0, int subl=-1)" -->
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<td class="memname"><a class="el" href="classsc_1_1SphericalTransformIter.html">SphericalTransformIter</a>* sc::IntegralCCA::new_spherical_transform_iter </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>l</em>, </td>
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<td class="paramname"> <em>inv</em> = <code>0</code>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> <em>subl</em> = <code>-1</code></td><td> </td>
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<td>)</td>
<td></td><td></td><td><code> [virtual]</code></td>
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Return a <a class="el" href="classsc_1_1SphericalTransformIter.html" title="This iterates through the components of a SphericalTransform.">SphericalTransformIter</a> object.
<p>
The caller is responsible for freeing the object.
<p>Implements <a class="el" href="classsc_1_1Integral.html#e7faa94651a33699fb11b8756a5f0f78">sc::Integral</a>.</p>
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<a class="anchor" name="5ed5b4e44bb5cc3dbf710794ca867108"></a><!-- doxytag: member="sc::IntegralCCA::nuclear" ref="5ed5b4e44bb5cc3dbf710794ca867108" args="()" -->
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<td class="memname"><a class="el" href="classsc_1_1Ref.html">Ref</a><<a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a>> sc::IntegralCCA::nuclear </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
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Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes the nuclear repulsion integrals.
<p>
Charges from the atoms on center one are used. If center two is not identical to center one, then the charges on center two are included as well.
<p>Implements <a class="el" href="classsc_1_1Integral.html#560894dc5dded4796e174946cab6bfdd">sc::Integral</a>.</p>
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<a class="anchor" name="1b28a56feb76d807d7e58b3f257c113b"></a><!-- doxytag: member="sc::IntegralCCA::point_charge" ref="1b28a56feb76d807d7e58b3f257c113b" args="(const Ref< PointChargeData > &=0)" -->
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<td class="memname"><a class="el" href="classsc_1_1Ref.html">Ref</a><<a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a>> sc::IntegralCCA::point_charge </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< PointChargeData > & </td>
<td class="paramname"> = <code>0</code> </td>
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<td><code> [virtual]</code></td>
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<p>
Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes the integrals for interactions with point charges.
<p>
<p>Implements <a class="el" href="classsc_1_1Integral.html#1d675afe29b03e87042d46aab0ad9566">sc::Integral</a>.</p>
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<a class="anchor" name="378ce76b6d8dbb492e23aca32a21a7ff"></a><!-- doxytag: member="sc::IntegralCCA::quadrupole" ref="378ce76b6d8dbb492e23aca32a21a7ff" args="(const Ref< DipoleData > &=0)" -->
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<td class="memname"><a class="el" href="classsc_1_1Ref.html">Ref</a><<a class="el" href="classsc_1_1OneBodyInt.html">OneBodyInt</a>> sc::IntegralCCA::quadrupole </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< DipoleData > & </td>
<td class="paramname"> = <code>0</code> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
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Return a <a class="el" href="classsc_1_1OneBodyInt.html" title="OneBodyInt is an abstract base class for objects that compute integrals between two...">OneBodyInt</a> that computes electric quadrupole moment integrals.
<p>
The canonical order of integrals in a set is x^2, xy, xz, y^2, yz, z^2.
<p>Implements <a class="el" href="classsc_1_1Integral.html#faaf6ba309a4cccf2a9958f84d0c58ea">sc::Integral</a>.</p>
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</div><p>
<a class="anchor" name="72dda136880c1f056a96cbd3dc25e242"></a><!-- doxytag: member="sc::IntegralCCA::save_data_state" ref="72dda136880c1f056a96cbd3dc25e242" args="(StateOut &)" -->
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<td class="memname">void sc::IntegralCCA::save_data_state </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classsc_1_1StateOut.html">StateOut</a> & </td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
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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="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">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="classsc_1_1Integral.html#5a029c2e671f83f63e090d8a4bcbaaa2">sc::Integral</a>.</p>
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</div><p>
<a class="anchor" name="b2478b2e4012ecd7c23665297f3e4626"></a><!-- doxytag: member="sc::IntegralCCA::spherical_transform" ref="b2478b2e4012ecd7c23665297f3e4626" args="(int l, int inv=0, int subl=-1)" -->
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<td class="memname">const <a class="el" href="classsc_1_1SphericalTransform.html">SphericalTransform</a>* sc::IntegralCCA::spherical_transform </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>l</em>, </td>
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<td></td>
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<td class="paramname"> <em>inv</em> = <code>0</code>, </td>
</tr>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> <em>subl</em> = <code>-1</code></td><td> </td>
</tr>
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<td></td>
<td>)</td>
<td></td><td></td><td><code> [virtual]</code></td>
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<p>
Return a <a class="el" href="classsc_1_1SphericalTransform.html" title="This is a base class for a container for a sparse Cartesian to solid harmonic basis...">SphericalTransform</a> object.
<p>
The pointer is only valid while this <a class="el" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> object is valid.
<p>Implements <a class="el" href="classsc_1_1Integral.html#e6d4afdbb3d5cdf69b0e082fb30e7400">sc::Integral</a>.</p>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="intcca_8h_source.html">intcca.h</a></ul>
</div>
<hr>
<address>
<small>
Generated at Wed Oct 14 14:12:14 2009 for <a
href="http://www.mpqc.org">MPQC</a>
2.3.1 using the documentation package <a
href="http://www.doxygen.org">Doxygen</a>
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