<!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::PsiCLHF 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_1PsiCLHF.html">PsiCLHF</a>
</div>
</div>
<div class="contents">
<h1>sc::PsiCLHF Class Reference</h1><!-- doxytag: class="sc::PsiCLHF" --><!-- doxytag: inherits="sc::PsiSCF" --><a class="el" href="classsc_1_1PsiCLHF.html" title="PsiCLHF is a concrete implementation of Psi RHF wave function.">PsiCLHF</a> is a concrete implementation of Psi RHF wave function.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="psiwfn_8h_source.html">psiwfn.h</a>></code>
<p>
<div class="dynheader">
Inheritance diagram for sc::PsiCLHF:</div>
<div class="dynsection">
<p><center><img src="classsc_1_1PsiCLHF.png" usemap="#sc::PsiCLHF_map" border="0" alt=""></center>
<map name="sc::PsiCLHF_map">
<area href="classsc_1_1PsiSCF.html" alt="sc::PsiSCF" shape="rect" coords="69,448,198,472">
<area href="classsc_1_1PsiWavefunction.html" alt="sc::PsiWavefunction" shape="rect" coords="69,392,198,416">
<area href="classsc_1_1Wavefunction.html" alt="sc::Wavefunction" shape="rect" coords="69,336,198,360">
<area href="classsc_1_1MolecularEnergy.html" alt="sc::MolecularEnergy" shape="rect" coords="69,280,198,304">
<area href="classsc_1_1Function.html" alt="sc::Function" shape="rect" coords="69,224,198,248">
<area href="classsc_1_1SavableState.html" alt="sc::SavableState" shape="rect" coords="0,168,129,192">
<area href="classsc_1_1Compute.html" alt="sc::Compute" shape="rect" coords="139,168,268,192">
<area href="classsc_1_1DescribedClass.html" alt="sc::DescribedClass" shape="rect" coords="0,112,129,136">
<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,129,80">
<area href="classsc_1_1Identity.html" alt="sc::Identity" shape="rect" coords="0,0,129,24">
</map>
</div>
<p>
<a href="classsc_1_1PsiCLHF-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="dec00ac89067ace3ad6b2a239bf74a6a"></a><!-- doxytag: member="sc::PsiCLHF::PsiCLHF" ref="dec00ac89067ace3ad6b2a239bf74a6a" args="(const Ref< KeyVal > &)" -->
</td><td class="memItemRight" valign="bottom"><b>PsiCLHF</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"><a class="anchor" name="77495896225b323b2a5cf5fe05741471"></a><!-- doxytag: member="sc::PsiCLHF::PsiCLHF" ref="77495896225b323b2a5cf5fe05741471" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>PsiCLHF</b> (<a class="el" href="classsc_1_1StateIn.html">StateIn</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_1PsiCLHF.html#bdb427a6c40a2166e8440def35d140e9">write_basic_input</a> (int conv)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Writes out Psi input file entries specific to this <a class="el" href="classsc_1_1PsiWavefunction.html" title="PsiWavefunction is an abstract base for all Psi wave functions.">PsiWavefunction</a>. <a href="#bdb427a6c40a2166e8440def35d140e9"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0aa00003c7140d5ca63f32de070b8539"></a><!-- doxytag: member="sc::PsiCLHF::spin_polarized" ref="0aa00003c7140d5ca63f32de070b8539" args="()" -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1PsiCLHF.html#0aa00003c7140d5ca63f32de070b8539">spin_polarized</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return 1 if the alpha density is not equal to the beta density. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="6073fae5fe1f69eb44af340ea617c430"></a><!-- doxytag: member="sc::PsiCLHF::gradient_implemented" ref="6073fae5fe1f69eb44af340ea617c430" 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="20a0e936e6893d3ed294034fb3fd8a13"></a><!-- doxytag: member="sc::PsiCLHF::reftype" ref="20a0e936e6893d3ed294034fb3fd8a13" args="() const " -->
PsiSCF::RefType </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1PsiCLHF.html#20a0e936e6893d3ed294034fb3fd8a13">reftype</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the PsiSCF::RefType of this particular Psi <a class="el" href="classsc_1_1SCF.html" title="The SCF class is the base for all classes that use a self-consistent field procedure...">SCF</a> wave function. <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="f3667c9012db4652483aa452a132c0eb"></a><!-- doxytag: member="sc::PsiCLHF::write_input" ref="f3667c9012db4652483aa452a132c0eb" args="(int conv)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1PsiCLHF.html#f3667c9012db4652483aa452a132c0eb">write_input</a> (int conv)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Prepares a complete Psi input file. The input file is assumed to have been opened. <br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="classsc_1_1PsiCLHF.html" title="PsiCLHF is a concrete implementation of Psi RHF wave function.">PsiCLHF</a> is a concrete implementation of Psi RHF wave function. <hr><h2>Member Function Documentation</h2>
<a class="anchor" name="bdb427a6c40a2166e8440def35d140e9"></a><!-- doxytag: member="sc::PsiCLHF::write_basic_input" ref="bdb427a6c40a2166e8440def35d140e9" args="(int conv)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void sc::PsiCLHF::write_basic_input </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>conv</em> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Writes out Psi input file entries specific to this <a class="el" href="classsc_1_1PsiWavefunction.html" title="PsiWavefunction is an abstract base for all Psi wave functions.">PsiWavefunction</a>.
<p>
The input file is assumed to have been opened.
<p>Reimplemented from <a class="el" href="classsc_1_1PsiWavefunction.html#14959cd6c4b104e4f6c9944a435d4156">sc::PsiWavefunction</a>.</p>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="psiwfn_8h_source.html">psiwfn.h</a></ul>
</div>
<hr>
<address>
<small>
Generated at Wed Oct 14 14:12:15 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
>
571
