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<hr><h1>sc::EFCOpt Class Reference</h1>The <a class="el" href="class_sc__EFCOpt.html">EFCOpt</a> class implements eigenvector following as described by Baker in J.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="efc_h-source.html">efc.h</a>></code>
<p>
Inheritance diagram for sc::EFCOpt<p><center><img src="class_sc__EFCOpt_inherit_graph.gif" border="0" usemap="#sc::EFCOpt_inherit_map" alt="Inheritance graph"></center>
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<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::EFCOpt:<p><center><img src="class_sc__EFCOpt_coll_graph.gif" border="0" usemap="#sc::EFCOpt_coll_map" alt="Collaboration graph"></center>
<map name="sc::EFCOpt_coll_map">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__EFCOpt-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> </td><td valign=bottom><a class="el" href="class_sc__EFCOpt.html#a0">EFCOpt</a> (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> </td><td><font size=-1><em>The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor reads the following keywords:.</em> <a href="#a0">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::EFCOpt::EFCOpt"></a>
</td><td valign=bottom><b>EFCOpt</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::EFCOpt::~EFCOpt"></a>
</td><td valign=bottom><b>~EFCOpt</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__EFCOpt.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::EFCOpt::apply_transform"></a>
void </td><td valign=bottom><b>apply_transform</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__NonlinearTransform.html">NonlinearTransform</a> > &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::EFCOpt::init"></a>
void </td><td valign=bottom><a class="el" href="class_sc__EFCOpt.html#a5">init</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Initialize the optimizer.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__EFCOpt.html#a6">update</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Take a step.</em> <a href="#a6">More...</a><em></em></font><br><br></td></tr>
<tr><td colspan=2><br><h2>Protected Attributes</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="n0" doxytag="sc::EFCOpt::tstate"></a>
int </td><td valign=bottom><b>tstate</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::EFCOpt::modef"></a>
int </td><td valign=bottom><b>modef</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::EFCOpt::maxabs_gradient"></a>
double </td><td valign=bottom><b>maxabs_gradient</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::EFCOpt::convergence_"></a>
double </td><td valign=bottom><b>convergence_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::EFCOpt::accuracy_"></a>
double </td><td valign=bottom><b>accuracy_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::EFCOpt::hessian_"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>hessian_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::EFCOpt::update_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__HessianUpdate.html">HessianUpdate</a>> </td><td valign=bottom><b>update_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n7" doxytag="sc::EFCOpt::last_mode_"></a>
<a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> </td><td valign=bottom><b>last_mode_</b></td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__EFCOpt.html">EFCOpt</a> class implements eigenvector following as described by Baker in J.
<p>
Comput. Chem., Vol 7, No 4, 385-395, 1986.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a0" doxytag="sc::EFCOpt::EFCOpt"></a><p>
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sc::EFCOpt::EFCOpt (
</b></td>
<td valign="bottom"><b>
const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > & )
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<p>
The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor reads the following keywords:.
<p>
<dl compact>
<p>
<dt><code>update</code><dd> This gives an <a class="el" href="class_sc__HessianUpdate.html">HessianUpdate</a> object. The default is to not update the hessian.
<p>
<dt><code>transition_state</code><dd> If this is true than a transition state search will be performed. The default is false.
<p>
<dt><code>mode_following</code><dd> If this is true, then the initial search direction for a transition state search will be choosen to similar to the first coordinate of the <a class="el" href="class_sc__Function.html">Function</a>. The default is false.
<p>
<dt><code>hessian</code><dd> By default, the guess hessian is obtained from the <a class="el" href="class_sc__Function.html">Function</a> object. This keyword specifies an lower triangle array (the second index must be less than or equal to than the first) that replaces the guess hessian. If some of the elements are not given, elements from the guess hessian will be used.
<p>
<dt><code>accuracy</code><dd> The accuracy with which the first gradient will be computed. If this is too large, it may be necessary to evaluate the first gradient point twice. If it is too small, it may take longer to evaluate the first point. The default is 0.0001.
<p>
</dl>
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<hr><h2>Member Function Documentation</h2>
<a name="a3" doxytag="sc::EFCOpt::save_data_state"></a><p>
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void sc::EFCOpt::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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</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__Optimize.html#a4">sc::Optimize</a>. </td>
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<a name="a6" doxytag="sc::EFCOpt::update"></a><p>
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int sc::EFCOpt::update (
</b></td>
<td valign="bottom"><b>
)<code> [virtual]</code>
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</td>
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<p>
Take a step.
<p>
Returns 1 if the optimization has converged, otherwise 0.
<p>
Reimplemented from <a class="el" href="class_sc__Optimize.html#a11">sc::Optimize</a>. </td>
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</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="efc_h-source.html">efc.h</a></ul>
<hr>
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