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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1HSOSKS.html">HSOSKS</a>
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<h1>sc::HSOSKS Class Reference</h1><!-- doxytag: class="sc::HSOSKS" --><!-- doxytag: inherits="sc::HSOSSCF" -->This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="hsosks_8h_source.html">hsosks.h</a>></code>
<p>
<div class="dynheader">
Inheritance diagram for sc::HSOSKS:</div>
<div class="dynsection">
<p><center><img src="classsc_1_1HSOSKS.png" usemap="#sc::HSOSKS_map" border="0" alt=""></center>
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<area href="classsc_1_1Function.html" alt="sc::Function" shape="rect" coords="85,224,246,248">
<area href="classsc_1_1SavableState.html" alt="sc::SavableState" shape="rect" coords="0,168,161,192">
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<p>
<a href="classsc_1_1HSOSKS-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="26a636fb85c91126badfa8a2228c2128"></a><!-- doxytag: member="sc::HSOSKS::HSOSKS" ref="26a636fb85c91126badfa8a2228c2128" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>HSOSKS</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_1HSOSKS.html#a1db8c727c7cdc59407ba60fe2b6b07d">HSOSKS</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="#a1db8c727c7cdc59407ba60fe2b6b07d"></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_1HSOSKS.html#67094f2afdf9dd47a3d345ecd9f20971">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="#67094f2afdf9dd47a3d345ecd9f20971"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a8791f0f84a21e95794f7c3deba1927b"></a><!-- doxytag: member="sc::HSOSKS::print" ref="a8791f0f84a21e95794f7c3deba1927b" args="(std::ostream &o=ExEnv::out0()) const " -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1HSOSKS.html#a8791f0f84a21e95794f7c3deba1927b">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="973154f69fcaafe306fc15815b449989"></a><!-- doxytag: member="sc::HSOSKS::two_body_energy" ref="973154f69fcaafe306fc15815b449989" 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_1HSOSKS.html#db989131be6366c0e57a4e1372907bbb">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="#db989131be6366c0e57a4e1372907bbb"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5750bb42d9fea1c0e3ba89db4ae86368"></a><!-- doxytag: member="sc::HSOSKS::gradient_implemented" ref="5750bb42d9fea1c0e3ba89db4ae86368" 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="439fa3ae799d55128a0893130625f3e5"></a><!-- doxytag: member="sc::HSOSKS::cl_vxc" ref="439fa3ae799d55128a0893130625f3e5" args="()" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><b>cl_vxc</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d26f3aa12407a466f2e68d9d14fd939e"></a><!-- doxytag: member="sc::HSOSKS::op_vxc" ref="d26f3aa12407a466f2e68d9d14fd939e" args="()" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><b>op_vxc</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ea5903b953f1e8966833efa5f7e2f39e"></a><!-- doxytag: member="sc::HSOSKS::ao_fock" ref="ea5903b953f1e8966833efa5f7e2f39e" 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="cf458bdca1e330f746d4b9dbd407beb3"></a><!-- doxytag: member="sc::HSOSKS::scf_energy" ref="cf458bdca1e330f746d4b9dbd407beb3" 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="a2a567b0371bf310061aeb8eb23aa756"></a><!-- doxytag: member="sc::HSOSKS::extrap_data" ref="a2a567b0371bf310061aeb8eb23aa756" 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="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1HSOSKS.html#683234af7625ba7de8c387ae2364d987">effective_fock</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns effective Fock matrix in MO basis (including XC contribution for KS DFT). <a href="#683234af7625ba7de8c387ae2364d987"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e6a2d08b82047a77a945b29e31879f47"></a><!-- doxytag: member="sc::HSOSKS::init_vector" ref="e6a2d08b82047a77a945b29e31879f47" 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="5aac9112cb6619bbe375219dc5d99985"></a><!-- doxytag: member="sc::HSOSKS::done_vector" ref="5aac9112cb6619bbe375219dc5d99985" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>done_vector</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="36bc7e67dcddfab40688bfa3fe039edc"></a><!-- doxytag: member="sc::HSOSKS::two_body_deriv" ref="36bc7e67dcddfab40688bfa3fe039edc" 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="249475172776b962f83fe5c9f6ed669a"></a><!-- doxytag: member="sc::HSOSKS::lagrangian" ref="249475172776b962f83fe5c9f6ed669a" args="()" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><b>lagrangian</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="a7fe29156d9d289730ff652ebed25723"></a><!-- doxytag: member="sc::HSOSKS::integrator_" ref="a7fe29156d9d289730ff652ebed25723" 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="06223213d9dfac94131bec254fb4c6e4"></a><!-- doxytag: member="sc::HSOSKS::functional_" ref="06223213d9dfac94131bec254fb4c6e4" 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="99107c0dda7be1f1cc154ef93728c122"></a><!-- doxytag: member="sc::HSOSKS::vxc_a_" ref="99107c0dda7be1f1cc154ef93728c122" args="" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><b>vxc_a_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="143e8b620b56dd0579dd4c359ad87ecc"></a><!-- doxytag: member="sc::HSOSKS::vxc_b_" ref="143e8b620b56dd0579dd4c359ad87ecc" args="" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><b>vxc_b_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="73ea401d7223181ce49e2279f242d4ee"></a><!-- doxytag: member="sc::HSOSKS::exc_" ref="73ea401d7223181ce49e2279f242d4ee" 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 restricted-orbital high-spin open-shell systems. <hr><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" name="a1db8c727c7cdc59407ba60fe2b6b07d"></a><!-- doxytag: member="sc::HSOSKS::HSOSKS" ref="a1db8c727c7cdc59407ba60fe2b6b07d" args="(const Ref< KeyVal > &)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
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<td class="memname">sc::HSOSKS::HSOSKS </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>
</table>
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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="683234af7625ba7de8c387ae2364d987"></a><!-- doxytag: member="sc::HSOSKS::effective_fock" ref="683234af7625ba7de8c387ae2364d987" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
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<td class="memname"><a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> sc::HSOSKS::effective_fock </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [protected, virtual]</code></td>
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<div class="memdoc">
<p>
Returns effective Fock matrix in MO basis (including XC contribution for KS DFT).
<p>
<p>Reimplemented from <a class="el" href="classsc_1_1HSOSSCF.html#eb16a457c67dbc85ece92833b85211d8">sc::HSOSSCF</a>.</p>
</div>
</div><p>
<a class="anchor" name="67094f2afdf9dd47a3d345ecd9f20971"></a><!-- doxytag: member="sc::HSOSKS::save_data_state" ref="67094f2afdf9dd47a3d345ecd9f20971" args="(StateOut &)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
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<td class="memname">void sc::HSOSKS::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>
</div>
<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_1HSOSSCF.html#e8e0badd4f65c1bc1fc269f38afc2065">sc::HSOSSCF</a>.</p>
</div>
</div><p>
<a class="anchor" name="db989131be6366c0e57a4e1372907bbb"></a><!-- doxytag: member="sc::HSOSKS::value_implemented" ref="db989131be6366c0e57a4e1372907bbb" args="() const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int sc::HSOSKS::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="hsosks_8h_source.html">hsosks.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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