<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8">
<title>MPQC: sc::CLKS Class Reference</title>
<link href="tabs.css" rel="stylesheet" type="text/css">
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body>
<!-- Generated by Doxygen 1.5.9 -->
<div class="navigation" id="top">
<div class="tabs">
<ul>
<li><a href="index.html"><span>Main Page</span></a></li>
<li><a href="pages.html"><span>Related Pages</span></a></li>
<li class="current"><a href="annotated.html"><span>Classes</span></a></li>
<li><a href="files.html"><span>Files</span></a></li>
</ul>
</div>
<div class="tabs">
<ul>
<li><a href="annotated.html"><span>Class List</span></a></li>
<li><a href="hierarchy.html"><span>Class Hierarchy</span></a></li>
<li><a href="functions.html"><span>Class Members</span></a></li>
</ul>
</div>
<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1CLKS.html">CLKS</a>
</div>
</div>
<div class="contents">
<h1>sc::CLKS Class Reference</h1><!-- doxytag: class="sc::CLKS" --><!-- doxytag: inherits="sc::CLSCF" -->This provides a Kohn-Sham implementation for closed-shell systems.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="clks_8h_source.html">clks.h</a>></code>
<p>
<div class="dynheader">
Inheritance diagram for sc::CLKS:</div>
<div class="dynsection">
<p><center><img src="classsc_1_1CLKS.png" usemap="#sc::CLKS_map" border="0" alt=""></center>
<map name="sc::CLKS_map">
<area href="classsc_1_1CLSCF.html" alt="sc::CLSCF" shape="rect" coords="85,504,246,528">
<area href="classsc_1_1SCF.html" alt="sc::SCF" shape="rect" coords="85,448,246,472">
<area href="classsc_1_1OneBodyWavefunction.html" alt="sc::OneBodyWavefunction" shape="rect" coords="85,392,246,416">
<area href="classsc_1_1Wavefunction.html" alt="sc::Wavefunction" shape="rect" coords="85,336,246,360">
<area href="classsc_1_1MolecularEnergy.html" alt="sc::MolecularEnergy" shape="rect" coords="85,280,246,304">
<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">
<area href="classsc_1_1Compute.html" alt="sc::Compute" shape="rect" coords="171,168,332,192">
<area href="classsc_1_1DescribedClass.html" alt="sc::DescribedClass" shape="rect" coords="0,112,161,136">
<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,161,80">
<area href="classsc_1_1Identity.html" alt="sc::Identity" shape="rect" coords="0,0,161,24">
</map>
</div>
<p>
<a href="classsc_1_1CLKS-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="39ce11196c8301efb62a935b817f62ca"></a><!-- doxytag: member="sc::CLKS::CLKS" ref="39ce11196c8301efb62a935b817f62ca" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>CLKS</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_1CLKS.html#56078efcff68e70078c7f16f94fe5f4d">CLKS</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="#56078efcff68e70078c7f16f94fe5f4d"></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_1CLKS.html#21169fdfeb5542a3de2f06b032cf98be">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="#21169fdfeb5542a3de2f06b032cf98be"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b3db534a76f6b85ed102e34a8fcd570d"></a><!-- doxytag: member="sc::CLKS::print" ref="b3db534a76f6b85ed102e34a8fcd570d" args="(std::ostream &o=ExEnv::out0()) const " -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1CLKS.html#b3db534a76f6b85ed102e34a8fcd570d">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="d83a14ce5a84140336b2a6e8df62f64b"></a><!-- doxytag: member="sc::CLKS::two_body_energy" ref="d83a14ce5a84140336b2a6e8df62f64b" 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_1CLKS.html#84414303fd5758f5df27b4ab40292d87">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="#84414303fd5758f5df27b4ab40292d87"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="cfd025280962f8d4b2b4c53420129921"></a><!-- doxytag: member="sc::CLKS::gradient_implemented" ref="cfd025280962f8d4b2b4c53420129921" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><b>gradient_implemented</b> () const </td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b2197eba5e4605a03713b8328878ac2c"></a><!-- doxytag: member="sc::CLKS::density" ref="b2197eba5e4605a03713b8328878ac2c" args="()" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1CLKS.html#b2197eba5e4605a03713b8328878ac2c">density</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the SO density. <br></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="1d5b7c5dc68cdb46af7d45991713c9e1"></a><!-- doxytag: member="sc::CLKS::ao_fock" ref="1d5b7c5dc68cdb46af7d45991713c9e1" 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="0838b1e4ec9a5051e8d9be08f3d60313"></a><!-- doxytag: member="sc::CLKS::scf_energy" ref="0838b1e4ec9a5051e8d9be08f3d60313" 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="f39703fe4540db85d340eb5ea712e933"></a><!-- doxytag: member="sc::CLKS::extrap_data" ref="f39703fe4540db85d340eb5ea712e933" 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_1CLKS.html#4b8852703fcff3dc787ce346cd863b47">effective_fock</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT). <a href="#4b8852703fcff3dc787ce346cd863b47"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="af27294a90edb718126d5d2e070f574f"></a><!-- doxytag: member="sc::CLKS::init_vector" ref="af27294a90edb718126d5d2e070f574f" 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="610443da8458003470dcf7a217f523a0"></a><!-- doxytag: member="sc::CLKS::done_vector" ref="610443da8458003470dcf7a217f523a0" 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="a2d31ac6bb646a191e4d1cdcda1d8b98"></a><!-- doxytag: member="sc::CLKS::two_body_deriv" ref="a2d31ac6bb646a191e4d1cdcda1d8b98" args="(double *)" -->
void </td><td class="memItemRight" valign="bottom"><b>two_body_deriv</b> (double *)</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="a6478901432b0f22a64be83b5d1efdaf"></a><!-- doxytag: member="sc::CLKS::integrator_" ref="a6478901432b0f22a64be83b5d1efdaf" 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="5776a53e33daa1291a1d57d8cfa7f2a4"></a><!-- doxytag: member="sc::CLKS::functional_" ref="5776a53e33daa1291a1d57d8cfa7f2a4" 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="c475871116d087090361c75dde7b72f8"></a><!-- doxytag: member="sc::CLKS::vxc_" ref="c475871116d087090361c75dde7b72f8" args="" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><b>vxc_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="75de080d4c31afebc8a764fb06fb48f0"></a><!-- doxytag: member="sc::CLKS::exc_" ref="75de080d4c31afebc8a764fb06fb48f0" 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 closed-shell systems. <hr><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" name="56078efcff68e70078c7f16f94fe5f4d"></a><!-- doxytag: member="sc::CLKS::CLKS" ref="56078efcff68e70078c7f16f94fe5f4d" args="(const Ref< KeyVal > &)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">sc::CLKS::CLKS </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>
</div>
<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="4b8852703fcff3dc787ce346cd863b47"></a><!-- doxytag: member="sc::CLKS::effective_fock" ref="4b8852703fcff3dc787ce346cd863b47" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> sc::CLKS::effective_fock </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [protected, virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT).
<p>
<p>Reimplemented from <a class="el" href="classsc_1_1CLSCF.html#7361a8013ed632507a0f5a3cd8a8638c">sc::CLSCF</a>.</p>
</div>
</div><p>
<a class="anchor" name="21169fdfeb5542a3de2f06b032cf98be"></a><!-- doxytag: member="sc::CLKS::save_data_state" ref="21169fdfeb5542a3de2f06b032cf98be" args="(StateOut &)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void sc::CLKS::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_1CLSCF.html#3b61717415569b103548a6d68bb36086">sc::CLSCF</a>.</p>
</div>
</div><p>
<a class="anchor" name="84414303fd5758f5df27b4ab40292d87"></a><!-- doxytag: member="sc::CLKS::value_implemented" ref="84414303fd5758f5df27b4ab40292d87" args="() const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int sc::CLKS::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="clks_8h_source.html">clks.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>
1.5.9.
</small>
</address>
</body>
</html>
distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
166
