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<hr><h1>sc::PsiCCSD Class Reference</h1><a class="el" href="class_sc__PsiCCSD.html">PsiCCSD</a> is a concrete implementation of Psi CCSD 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::PsiCCSD<p><center><img src="class_sc__PsiCCSD_inherit_graph.gif" border="0" usemap="#sc::PsiCCSD_inherit_map" alt="Inheritance graph"></center>
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<area href="class_sc__Wavefunction.html" shape="rect" coords="75,413,182,432">
<area href="class_sc__MolecularEnergy.html" shape="rect" coords="66,347,191,365">
<area href="class_sc__Function.html" shape="rect" coords="89,280,169,299">
<area href="class_sc__SavableState.html" shape="rect" coords="21,213,122,232">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::PsiCCSD:<p><center><img src="class_sc__PsiCCSD_coll_graph.gif" border="0" usemap="#sc::PsiCCSD_coll_map" alt="Collaboration graph"></center>
<map name="sc::PsiCCSD_coll_map">
<area href="class_sc__PsiWavefunction.html" shape="rect" coords="114,168,237,187">
<area href="class_sc__Wavefunction.html" shape="rect" coords="14,83,121,102">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__PsiCCSD-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::PsiCCSD::PsiCCSD"></a>
</td><td valign=bottom><b>PsiCCSD</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::PsiCCSD::PsiCCSD"></a>
</td><td valign=bottom><b>PsiCCSD</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::PsiCCSD::~PsiCCSD"></a>
</td><td valign=bottom><b>~PsiCCSD</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__PsiCCSD.html#a3">save_data_state</a> (<a class="el" href="class_sc__StateOut.html">StateOut</a> &)</td></tr>
<tr><td> </td><td><font size=-1><em>Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">StateIn</a> CTOR initializes them.</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::PsiCCSD::spin_polarized"></a>
int </td><td valign=bottom><a class="el" href="class_sc__PsiCCSD.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::PsiCCSD::gradient_implemented"></a>
int </td><td valign=bottom><b>gradient_implemented</b> () const</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::PsiCCSD::write_input"></a>
void </td><td valign=bottom><a class="el" href="class_sc__PsiCCSD.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__PsiCCSD.html">PsiCCSD</a> is a concrete implementation of Psi CCSD wave function.
<p>
<hr><h2>Member Function Documentation</h2>
<a name="a3" doxytag="sc::PsiCCSD::save_data_state"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
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<td nowrap valign="top"><b>
void sc::PsiCCSD::save_data_state (
</b></td>
<td valign="bottom"><b>
<a class="el" href="class_sc__StateOut.html">StateOut</a> & <em>s</em> )<code> [virtual]</code>
</b></td>
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</table>
</td>
</tr>
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<tr>
<td>
</td>
<td>
<p>
Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">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="class_sc__PsiWavefunction.html#a3">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>
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