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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1IntegralCints.html">IntegralCints</a>
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<h1>sc::IntegralCints Class Reference</h1><!-- doxytag: class="sc::IntegralCints" --><!-- doxytag: inherits="sc::Integral" --><a class="el" href="classsc_1_1IntegralCints.html" title="IntegralCints computes integrals between Gaussian basis functions.">IntegralCints</a> computes integrals between Gaussian basis functions.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="cints_8h_source.html">cints.h</a>></code>
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Inheritance diagram for sc::IntegralCints:</div>
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<a href="classsc_1_1IntegralCints-members.html">List of all members.</a><table border="0" cellpadding="0" cellspacing="0">
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<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="1c66b8fc6cf502e1287594b827334267"></a><!-- doxytag: member="sc::IntegralCints::IntegralCints" ref="1c66b8fc6cf502e1287594b827334267" args="(const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)" -->
</td><td class="memItemRight" valign="bottom"><b>IntegralCints</b> (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="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="7b987d0e3143153d15874f77a0be6658"></a><!-- doxytag: member="sc::IntegralCints::IntegralCints" ref="7b987d0e3143153d15874f77a0be6658" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>IntegralCints</b> (<a class="el" href="classsc_1_1StateIn.html">StateIn</a> &)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="89ef6e97343eb3568db85677d9cea2e5"></a><!-- doxytag: member="sc::IntegralCints::IntegralCints" ref="89ef6e97343eb3568db85677d9cea2e5" args="(const Ref< KeyVal > &)" -->
</td><td class="memItemRight" valign="bottom"><b>IntegralCints</b> (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="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCints.html#a5b70426340cbcc994307d600885932b">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="#a5b70426340cbcc994307d600885932b"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="77bf53dc9c55d332641e7901f84ea012"></a><!-- doxytag: member="sc::IntegralCints::clone" ref="77bf53dc9c55d332641e7901f84ea012" args="()" -->
<a class="el" href="classsc_1_1Integral.html">Integral</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCints.html#77bf53dc9c55d332641e7901f84ea012">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">size_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCints.html#19d52ddf6f96d6f7a6b9029b229a905e">storage_required_eri</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">Returns how much storage will be needed to initialize a two-body integrals evaluator for electron repulsion integrals. <a href="#19d52ddf6f96d6f7a6b9029b229a905e"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">size_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1IntegralCints.html#6630242027c748dc94410a46a424ccc1">storage_required_grt</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">Returns how much storage will be needed to initialize a two-body integrals evaluator for linear R12 integrals. <a href="#6630242027c748dc94410a46a424ccc1"></a><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_1IntegralCints.html#86129f06099c094c35a53c508558e353">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="#86129f06099c094c35a53c508558e353"></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_1IntegralCints.html#122f03d761ee9e9cb5d2b1bafe78dc6d">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="#122f03d761ee9e9cb5d2b1bafe78dc6d"></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_1IntegralCints.html#44d3f983c0666a1b46280b67d09257f4">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="#44d3f983c0666a1b46280b67d09257f4"></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_1IntegralCints.html#1464e2e20198030000b3e38ba1dc3060">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="#1464e2e20198030000b3e38ba1dc3060"></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_1IntegralCints.html#b1e892d0051f98df47260c041ec700a7">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="#b1e892d0051f98df47260c041ec700a7"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0c35910710a7c9da30e7719100f12b07"></a><!-- doxytag: member="sc::IntegralCints::overlap" ref="0c35910710a7c9da30e7719100f12b07" 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_1IntegralCints.html#0c35910710a7c9da30e7719100f12b07">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="9c47baff0aea19ff6cf5e5737ea8cd9d"></a><!-- doxytag: member="sc::IntegralCints::kinetic" ref="9c47baff0aea19ff6cf5e5737ea8cd9d" 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_1IntegralCints.html#9c47baff0aea19ff6cf5e5737ea8cd9d">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_1IntegralCints.html#1f02c425012a3084bf54c8261fd539ee">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="#1f02c425012a3084bf54c8261fd539ee"></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_1IntegralCints.html#312ca5727d4f1ddf584bdd790457c4f0">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="#312ca5727d4f1ddf584bdd790457c4f0"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3aeee140055594f70e3855e4730fa7b2"></a><!-- doxytag: member="sc::IntegralCints::hcore" ref="3aeee140055594f70e3855e4730fa7b2" 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_1IntegralCints.html#3aeee140055594f70e3855e4730fa7b2">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_1IntegralCints.html#adeb8b6ff302c868d50abe04e2f92d8a">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="#adeb8b6ff302c868d50abe04e2f92d8a"></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_1IntegralCints.html#e7c1fdcd8809a7264a1a40cb33d5ce34">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="#e7c1fdcd8809a7264a1a40cb33d5ce34"></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_1IntegralCints.html#04e17aa06cf3e45162734032427aca4f">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="#04e17aa06cf3e45162734032427aca4f"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="1109c77e3505ab68bcd222766d82ee5b"></a><!-- doxytag: member="sc::IntegralCints::overlap_deriv" ref="1109c77e3505ab68bcd222766d82ee5b" 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_1IntegralCints.html#1109c77e3505ab68bcd222766d82ee5b">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="da81230a925a5c34be39089aa5ef347f"></a><!-- doxytag: member="sc::IntegralCints::kinetic_deriv" ref="da81230a925a5c34be39089aa5ef347f" 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_1IntegralCints.html#da81230a925a5c34be39089aa5ef347f">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="f0c2e1ed41f9ed939678000ffad535da"></a><!-- doxytag: member="sc::IntegralCints::nuclear_deriv" ref="f0c2e1ed41f9ed939678000ffad535da" 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_1IntegralCints.html#f0c2e1ed41f9ed939678000ffad535da">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="303f19ab210c87f04b1f86121aa45aab"></a><!-- doxytag: member="sc::IntegralCints::hcore_deriv" ref="303f19ab210c87f04b1f86121aa45aab" 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_1IntegralCints.html#303f19ab210c87f04b1f86121aa45aab">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="239d0dbcb21a5db1d4c9a82a443f0d55"></a><!-- doxytag: member="sc::IntegralCints::electron_repulsion" ref="239d0dbcb21a5db1d4c9a82a443f0d55" 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_1IntegralCints.html#239d0dbcb21a5db1d4c9a82a443f0d55">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="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_1IntegralCints.html#1784b8496abeef4561794e8b3950df80">grt</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 two-electron integrals specific to linear R12 methods. <a href="#1784b8496abeef4561794e8b3950df80"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f0ee1edd1380566c03bb9caf57fce126"></a><!-- doxytag: member="sc::IntegralCints::electron_repulsion_deriv" ref="f0ee1edd1380566c03bb9caf57fce126" 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_1IntegralCints.html#f0ee1edd1380566c03bb9caf57fce126">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="98ae75d233784919c8095c76b5b4cf55"></a><!-- doxytag: member="sc::IntegralCints::set_basis" ref="98ae75d233784919c8095c76b5b4cf55" 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_1IntegralCints.html#98ae75d233784919c8095c76b5b4cf55">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>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="classsc_1_1IntegralCints.html" title="IntegralCints computes integrals between Gaussian basis functions.">IntegralCints</a> computes integrals between Gaussian basis functions.
<p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="e7c1fdcd8809a7264a1a40cb33d5ce34"></a><!-- doxytag: member="sc::IntegralCints::dipole" ref="e7c1fdcd8809a7264a1a40cb33d5ce34" 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::IntegralCints::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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<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 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="adeb8b6ff302c868d50abe04e2f92d8a"></a><!-- doxytag: member="sc::IntegralCints::efield_dot_vector" ref="adeb8b6ff302c868d50abe04e2f92d8a" 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::IntegralCints::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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<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 electric field integrals dotted with a given vector.
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<p>Implements <a class="el" href="classsc_1_1Integral.html#b0da84e472955b9969545213831d0302">sc::Integral</a>.</p>
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</div><p>
<a class="anchor" name="1784b8496abeef4561794e8b3950df80"></a><!-- doxytag: member="sc::IntegralCints::grt" ref="1784b8496abeef4561794e8b3950df80" args="()" -->
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<td class="memname"><a class="el" href="classsc_1_1Ref.html">Ref</a><<a class="el" href="classsc_1_1TwoBodyInt.html">TwoBodyInt</a>> sc::IntegralCints::grt </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
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<p>
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 two-electron integrals specific to linear R12 methods.
<p>
According to the convention in the literature, "g" stands for electron repulsion integral, "r" for the integral of r12 operator, and "t" for the commutator integrals. Implementation for this kind of <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> is optional.
<p>Reimplemented from <a class="el" href="classsc_1_1Integral.html#ed8756d357f4a5e922413d2a0ff25bc4">sc::Integral</a>.</p>
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<a class="anchor" name="86129f06099c094c35a53c508558e353"></a><!-- doxytag: member="sc::IntegralCints::new_cartesian_iter" ref="86129f06099c094c35a53c508558e353" args="(int)" -->
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<td class="memname"><a class="el" href="classsc_1_1CartesianIter.html">CartesianIter</a>* sc::IntegralCints::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.
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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="122f03d761ee9e9cb5d2b1bafe78dc6d"></a><!-- doxytag: member="sc::IntegralCints::new_redundant_cartesian_iter" ref="122f03d761ee9e9cb5d2b1bafe78dc6d" args="(int)" -->
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<td class="memname"><a class="el" href="classsc_1_1RedundantCartesianIter.html">RedundantCartesianIter</a>* sc::IntegralCints::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.
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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="44d3f983c0666a1b46280b67d09257f4"></a><!-- doxytag: member="sc::IntegralCints::new_redundant_cartesian_sub_iter" ref="44d3f983c0666a1b46280b67d09257f4" args="(int)" -->
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<td class="memname"><a class="el" href="classsc_1_1RedundantCartesianSubIter.html">RedundantCartesianSubIter</a>* sc::IntegralCints::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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<p>
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="1464e2e20198030000b3e38ba1dc3060"></a><!-- doxytag: member="sc::IntegralCints::new_spherical_transform_iter" ref="1464e2e20198030000b3e38ba1dc3060" 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::IntegralCints::new_spherical_transform_iter </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>l</em>, </td>
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<td></td>
<td class="paramtype">int </td>
<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></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="312ca5727d4f1ddf584bdd790457c4f0"></a><!-- doxytag: member="sc::IntegralCints::nuclear" ref="312ca5727d4f1ddf584bdd790457c4f0" 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::IntegralCints::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="1f02c425012a3084bf54c8261fd539ee"></a><!-- doxytag: member="sc::IntegralCints::point_charge" ref="1f02c425012a3084bf54c8261fd539ee" 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::IntegralCints::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>
<td> ) </td>
<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="04e17aa06cf3e45162734032427aca4f"></a><!-- doxytag: member="sc::IntegralCints::quadrupole" ref="04e17aa06cf3e45162734032427aca4f" 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::IntegralCints::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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<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 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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<a class="anchor" name="a5b70426340cbcc994307d600885932b"></a><!-- doxytag: member="sc::IntegralCints::save_data_state" ref="a5b70426340cbcc994307d600885932b" args="(StateOut &)" -->
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<td class="memname">void sc::IntegralCints::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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<a class="anchor" name="b1e892d0051f98df47260c041ec700a7"></a><!-- doxytag: member="sc::IntegralCints::spherical_transform" ref="b1e892d0051f98df47260c041ec700a7" 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::IntegralCints::spherical_transform </td>
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<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="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_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>
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<a class="anchor" name="19d52ddf6f96d6f7a6b9029b229a905e"></a><!-- doxytag: member="sc::IntegralCints::storage_required_eri" ref="19d52ddf6f96d6f7a6b9029b229a905e" args="(const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)" -->
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<td class="memname">size_t sc::IntegralCints::storage_required_eri </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>
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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>
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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>b3</em> = <code>0</code>, </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><td></td><td><code> [virtual]</code></td>
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<p>
Returns how much storage will be needed to initialize a two-body integrals evaluator for electron repulsion integrals.
<p>
<p>Reimplemented from <a class="el" href="classsc_1_1Integral.html#15af6c01e8f3ff5826bcbcceeb2bddd0">sc::Integral</a>.</p>
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<a class="anchor" name="6630242027c748dc94410a46a424ccc1"></a><!-- doxytag: member="sc::IntegralCints::storage_required_grt" ref="6630242027c748dc94410a46a424ccc1" args="(const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)" -->
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<td class="memname">size_t sc::IntegralCints::storage_required_grt </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>, </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></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></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>b4</em> = <code>0</code></td><td> </td>
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<td>)</td>
<td></td><td></td><td><code> [virtual]</code></td>
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<div class="memdoc">
<p>
Returns how much storage will be needed to initialize a two-body integrals evaluator for linear R12 integrals.
<p>
<p>Reimplemented from <a class="el" href="classsc_1_1Integral.html#0eaf219a5910e66921edaa5fb4e7df4e">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="cints_8h_source.html">cints.h</a></ul>
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<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>
1.5.9.
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