<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN"> <html><head><meta name="robots" content="noindex"> <meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1"> <title>sc::PsiHSOSHF class Reference</title> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body bgcolor="#ffffff"> <!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:17:25 2002 --> <center> <a class="qindex" href="index.html">Main Page</a> <a class="qindex" href="hierarchy.html">Class Hierarchy</a> <a class="qindex" href="annotated.html">Compound List</a> <a class="qindex" href="files.html">File List</a> <a class="qindex" href="functions.html">Compound Members</a> <a class="qindex" href="pages.html">Related Pages</a> </center> <hr><h1>sc::PsiHSOSHF Class Reference</h1><a class="el" href="class_sc__PsiHSOSHF.html">PsiHSOSHF</a> is a concrete implementation of Psi ROHF wave function. <a href="#_details">More...</a> <p> <code>#include <<a class="el" href="psiwfn_h-source.html">psiwfn.h</a>></code> <p> Inheritance diagram for sc::PsiHSOSHF<p><center><img src="class_sc__PsiHSOSHF_inherit_graph.gif" border="0" usemap="#sc::PsiHSOSHF_inherit_map" alt="Inheritance graph"></center> <map name="sc::PsiHSOSHF_inherit_map"> <area href="class_sc__PsiSCF.html" shape="rect" coords="93,547,165,566"> <area href="class_sc__PsiWavefunction.html" shape="rect" coords="67,480,190,499"> <area href="class_sc__Wavefunction.html" shape="rect" coords="75,414,182,432"> <area href="class_sc__MolecularEnergy.html" shape="rect" coords="66,347,191,366"> <area href="class_sc__Function.html" shape="rect" coords="89,280,169,299"> <area href="class_sc__SavableState.html" shape="rect" coords="21,214,122,232"> <area href="class_sc__DescribedClass.html" shape="rect" coords="14,147,129,166"> <area href="class_sc__RefCount.html" shape="rect" coords="30,80,113,99"> <area href="class_sc__Identity.html" shape="rect" coords="35,14,107,32"> <area href="class_sc__Compute.html" shape="rect" coords="146,214,226,232"> </map> <center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::PsiHSOSHF:<p><center><img src="class_sc__PsiHSOSHF_coll_graph.gif" border="0" usemap="#sc::PsiHSOSHF_coll_map" alt="Collaboration graph"></center> <map name="sc::PsiHSOSHF_coll_map"> <area href="class_sc__PsiSCF.html" shape="rect" coords="637,363,709,382"> <area href="class_sc__PsiWavefunction.html" shape="rect" coords="611,294,734,313"> <area href="class_sc__Wavefunction.html" shape="rect" coords="439,225,546,243"> <area href="class_sc__MolecularEnergy.html" shape="rect" coords="14,111,139,130"> <area href="class_sc__RefSCDimension.html" shape="rect" coords="73,14,198,33"> <area href="class_sc__Ref.html" shape="rect" coords="435,111,550,130"> <area href="class_sc__RefBase.html" shape="rect" coords="522,14,599,33"> <area href="class_sc__Ref.html" shape="rect" coords="574,111,742,130"> <area href="class_sc__Ref.html" shape="rect" coords="270,111,411,130"> <area href="class_sc__Ref.html" shape="rect" coords="845,175,970,194"> <area href="class_sc__RefSCMatrix.html" shape="rect" coords="766,111,870,130"> </map> <center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__PsiHSOSHF-members.html">List of all members.</a><table border=0 cellpadding=0 cellspacing=0> <tr><td colspan=2><br><h2>Public Methods</h2></td></tr> <tr><td nowrap align=right valign=top><a name="a0" doxytag="sc::PsiHSOSHF::PsiHSOSHF"></a> </td><td valign=bottom><b>PsiHSOSHF</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > &)</td></tr> <tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::PsiHSOSHF::PsiHSOSHF"></a> </td><td valign=bottom><b>PsiHSOSHF</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr> <tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::PsiHSOSHF::~PsiHSOSHF"></a> </td><td valign=bottom><b>~PsiHSOSHF</b> ()</td></tr> <tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__PsiHSOSHF.html#a3">write_basic_input</a> (int conv)</td></tr> <tr><td> </td><td><font size=-1><em>Writes out Psi input file entries specific to this <a class="el" href="class_sc__PsiWavefunction.html">PsiWavefunction</a>.</em> <a href="#a3">More...</a><em></em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::PsiHSOSHF::spin_polarized"></a> int </td><td valign=bottom><a class="el" href="class_sc__PsiHSOSHF.html#a4">spin_polarized</a> ()</td></tr> <tr><td> </td><td><font size=-1><em>Return 1 if the alpha density is not equal to the beta density.</em></font><br><br></td></tr> <tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::PsiHSOSHF::gradient_implemented"></a> int </td><td valign=bottom><b>gradient_implemented</b> () const</td></tr> <tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::PsiHSOSHF::reftype"></a> PsiSCF::RefType </td><td valign=bottom><a class="el" href="class_sc__PsiHSOSHF.html#a6">reftype</a> () const</td></tr> <tr><td> </td><td><font size=-1><em>Returns the PsiSCF::RefType of this particular Psi <a class="el" href="class_sc__SCF.html">SCF</a> wave function.</em></font><br><br></td></tr> <tr><td colspan=2><br><h2>Protected Methods</h2></td></tr> <tr><td nowrap align=right valign=top><a name="b0" doxytag="sc::PsiHSOSHF::write_input"></a> void </td><td valign=bottom><a class="el" href="class_sc__PsiHSOSHF.html#b0">write_input</a> (int conv)</td></tr> <tr><td> </td><td><font size=-1><em>Prepares a complete Psi input file. The input file is assumed to have been opened.</em></font><br><br></td></tr> </table> <hr><a name="_details"></a><h2>Detailed Description</h2> <a class="el" href="class_sc__PsiHSOSHF.html">PsiHSOSHF</a> is a concrete implementation of Psi ROHF wave function. <p> <hr><h2>Member Function Documentation</h2> <a name="a3" doxytag="sc::PsiHSOSHF::write_basic_input"></a><p> <table width="100%" cellpadding="2" cellspacing="0" border="0"> <tr> <td class="md"> <table cellpadding="0" cellspacing="0" border="0"> <tr> <td nowrap valign="top"><b> void sc::PsiHSOSHF::write_basic_input ( </b></td> <td valign="bottom"><b> int <em>conv</em> )<code> [virtual]</code> </b></td> </tr> </table> </td> </tr> </table> <table cellspacing=5 cellpadding=0 border=0> <tr> <td> </td> <td> <p> Writes out Psi input file entries specific to this <a class="el" href="class_sc__PsiWavefunction.html">PsiWavefunction</a>. <p> The input file is assumed to have been opened. <p> Reimplemented from <a class="el" href="class_sc__PsiWavefunction.html#a4">sc::PsiWavefunction</a>. </td> </tr> </table> <hr>The documentation for this class was generated from the following file:<ul> <li><a class="el" href="psiwfn_h-source.html">psiwfn.h</a></ul> <hr> <address> <small> Generated at Mon Oct 14 14:17:25 2002 for <a href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a> 2.1.2 using the documentation package <a href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a> 1.2.5. </small> </address> </body> </html>