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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1UKS.html">UKS</a>
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<h1>sc::UKS Class Reference</h1><!-- doxytag: class="sc::UKS" --><!-- doxytag: inherits="sc::UnrestrictedSCF" -->This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="uks_8h_source.html">uks.h</a>></code>
<p>
<div class="dynheader">
Inheritance diagram for sc::UKS:</div>
<div class="dynsection">
<p><center><img src="classsc_1_1UKS.png" usemap="#sc::UKS_map" border="0" alt=""></center>
<map name="sc::UKS_map">
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<p>
<a href="classsc_1_1UKS-members.html">List of all members.</a><table border="0" cellpadding="0" cellspacing="0">
<tr><td></td></tr>
<tr><td colspan="2"><br><h2>Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0fd503caff78eb8c1802e7666a371a6f"></a><!-- doxytag: member="sc::UKS::UKS" ref="0fd503caff78eb8c1802e7666a371a6f" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>UKS</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_1UKS.html#7f7475b24cd81e9d3c1392499066127c">UKS</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">This <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 reads the following keywords:. <a href="#7f7475b24cd81e9d3c1392499066127c"></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_1UKS.html#bc444eb2a0a436b8b976749a4d8cbbe1">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="#bc444eb2a0a436b8b976749a4d8cbbe1"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5b8901f0a222e15bca6fbebd194e5a56"></a><!-- doxytag: member="sc::UKS::print" ref="5b8901f0a222e15bca6fbebd194e5a56" args="(std::ostream &o=ExEnv::out0()) const " -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1UKS.html#5b8901f0a222e15bca6fbebd194e5a56">print</a> (std::ostream &o=ExEnv::out0()) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Print information about the object. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="fc2b3e23e8520305d910491ff075ab43"></a><!-- doxytag: member="sc::UKS::two_body_energy" ref="fc2b3e23e8520305d910491ff075ab43" args="(double &ec, double &ex)" -->
void </td><td class="memItemRight" valign="bottom"><b>two_body_energy</b> (double &ec, double &ex)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1UKS.html#dbc1d2a550e6e1649941c14ecfbbe212">value_implemented</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Information about the availability of values, gradients, and hessians. <a href="#dbc1d2a550e6e1649941c14ecfbbe212"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="7bd43e9596b314251fcd1fb58f030681"></a><!-- doxytag: member="sc::UKS::gradient_implemented" ref="7bd43e9596b314251fcd1fb58f030681" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><b>gradient_implemented</b> () const </td></tr>
<tr><td colspan="2"><br><h2>Protected Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="aa9581b24b77f904cbbabf2aed5ae820"></a><!-- doxytag: member="sc::UKS::ao_fock" ref="aa9581b24b77f904cbbabf2aed5ae820" args="(double accuracy)" -->
void </td><td class="memItemRight" valign="bottom"><b>ao_fock</b> (double accuracy)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="231b58421731b3ab401bf3dc760f29d6"></a><!-- doxytag: member="sc::UKS::scf_energy" ref="231b58421731b3ab401bf3dc760f29d6" args="()" -->
double </td><td class="memItemRight" valign="bottom"><b>scf_energy</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d0b5079e0abe16b099640e5363443e1d"></a><!-- doxytag: member="sc::UKS::extrap_data" ref="d0b5079e0abe16b099640e5363443e1d" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1SCExtrapData.html">SCExtrapData</a> > </td><td class="memItemRight" valign="bottom"><b>extrap_data</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4b3ef0c42a7b29d4e377fb79fe9b051f"></a><!-- doxytag: member="sc::UKS::two_body_deriv" ref="4b3ef0c42a7b29d4e377fb79fe9b051f" args="(double *)" -->
void </td><td class="memItemRight" valign="bottom"><b>two_body_deriv</b> (double *)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="bd1e0321e7258cf8220ca53b75314612"></a><!-- doxytag: member="sc::UKS::init_vector" ref="bd1e0321e7258cf8220ca53b75314612" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>init_vector</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4f6c6f907f3d7c1b577f7ee14305c7a8"></a><!-- doxytag: member="sc::UKS::done_vector" ref="4f6c6f907f3d7c1b577f7ee14305c7a8" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>done_vector</b> ()</td></tr>
<tr><td colspan="2"><br><h2>Protected Attributes</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="849bda21221e2f25de87cac8a5a276e3"></a><!-- doxytag: member="sc::UKS::integrator_" ref="849bda21221e2f25de87cac8a5a276e3" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1DenIntegrator.html">DenIntegrator</a> > </td><td class="memItemRight" valign="bottom"><b>integrator_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="29b29c967c0c9e49c0508b6994241a20"></a><!-- doxytag: member="sc::UKS::functional_" ref="29b29c967c0c9e49c0508b6994241a20" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1DenFunctional.html">DenFunctional</a> > </td><td class="memItemRight" valign="bottom"><b>functional_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="7f97f34583fd7bbc720d6e085e4c5d97"></a><!-- doxytag: member="sc::UKS::vaxc_" ref="7f97f34583fd7bbc720d6e085e4c5d97" args="" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><b>vaxc_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0b1b0b2f90c3da30b3b98be1068af1af"></a><!-- doxytag: member="sc::UKS::vbxc_" ref="0b1b0b2f90c3da30b3b98be1068af1af" args="" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><b>vbxc_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9148986e443aee3e2cce7126cd044393"></a><!-- doxytag: member="sc::UKS::exc_" ref="9148986e443aee3e2cce7126cd044393" args="" -->
double </td><td class="memItemRight" valign="bottom"><b>exc_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems. <hr><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" name="7f7475b24cd81e9d3c1392499066127c"></a><!-- doxytag: member="sc::UKS::UKS" ref="7f7475b24cd81e9d3c1392499066127c" args="(const Ref< KeyVal > &)" -->
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<td class="memname">sc::UKS::UKS </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>
<td></td>
</tr>
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<div class="memdoc">
<p>
This <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 reads the following keywords:.
<p>
<dl>
<dt><code>integrator</code></dt>
<dd>Specifies the <a class="el" href="classsc_1_1DenIntegrator.html" title="An abstract base class for integrating the electron density.">DenIntegrator</a> that will be used to integrate the density functional. The default is <a class="el" href="classsc_1_1RadialAngularIntegrator.html" title="An implementation of an integrator using any combination of a RadialIntegrator and...">RadialAngularIntegrator</a>.<p>
</dd>
<dt><code>functional</code></dt>
<dd>Specifies the <a class="el" href="classsc_1_1DenFunctional.html" title="An abstract base class for density functionals.">DenFunctional</a> that will be used to compute the exchange/correlation contribution. This is no default.<p>
</dd>
</dl>
</div>
</div><p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="bc444eb2a0a436b8b976749a4d8cbbe1"></a><!-- doxytag: member="sc::UKS::save_data_state" ref="bc444eb2a0a436b8b976749a4d8cbbe1" args="(StateOut &)" -->
<div class="memitem">
<div class="memproto">
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<td class="memname">void sc::UKS::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>
</tr>
</table>
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<div class="memdoc">
<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_1UnrestrictedSCF.html#ea95a6a9cfe22d2e75a71365e5858e09">sc::UnrestrictedSCF</a>.</p>
</div>
</div><p>
<a class="anchor" name="dbc1d2a550e6e1649941c14ecfbbe212"></a><!-- doxytag: member="sc::UKS::value_implemented" ref="dbc1d2a550e6e1649941c14ecfbbe212" args="() const " -->
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<td class="memname">int sc::UKS::value_implemented </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> const<code> [virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Information about the availability of values, gradients, and hessians.
<p>
<p>Reimplemented from <a class="el" href="classsc_1_1Function.html#54f1ed14490ca8bc4658989d6a78c1dc">sc::Function</a>.</p>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="uks_8h_source.html">uks.h</a></ul>
</div>
<hr>
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<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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