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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1DiagMolecularHessian.html">DiagMolecularHessian</a>
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<h1>sc::DiagMolecularHessian Class Reference</h1><!-- doxytag: class="sc::DiagMolecularHessian" --><!-- doxytag: inherits="sc::MolecularHessian" --><a class="el" href="classsc_1_1DiagMolecularHessian.html" title="DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian...">DiagMolecularHessian</a> is an implementation of <a class="el" href="classsc_1_1MolecularHessian.html" title="MolecularHessian is an abstract class that computes a molecule's second derivatives...">MolecularHessian</a> that returns a hessian that is a diagonal matrix.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="hess_8h_source.html">hess.h</a>></code>
<p>
<div class="dynheader">
Inheritance diagram for sc::DiagMolecularHessian:</div>
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<p><center><img src="classsc_1_1DiagMolecularHessian.png" usemap="#sc::DiagMolecularHessian_map" border="0" alt=""></center>
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<a href="classsc_1_1DiagMolecularHessian-members.html">List of all members.</a><table border="0" cellpadding="0" cellspacing="0">
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<tr><td colspan="2"><br><h2>Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1DiagMolecularHessian.html#32e737035e221d1c9fbe8716ba6f101e">DiagMolecularHessian</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">The <a class="el" href="classsc_1_1DiagMolecularHessian.html" title="DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian...">DiagMolecularHessian</a> <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 is used to generate a <a class="el" href="classsc_1_1DiagMolecularHessian.html" title="DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian...">DiagMolecularHessian</a> object from the input. <a href="#32e737035e221d1c9fbe8716ba6f101e"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3c69a21615c5f80c3c6ad6219d402fb3"></a><!-- doxytag: member="sc::DiagMolecularHessian::DiagMolecularHessian" ref="3c69a21615c5f80c3c6ad6219d402fb3" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>DiagMolecularHessian</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_1DiagMolecularHessian.html#bc0af5c92d726da7975dae446997ff43">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="#bc0af5c92d726da7975dae446997ff43"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="019e9388df25f399437b8ebfddcbfaf5"></a><!-- doxytag: member="sc::DiagMolecularHessian::cartesian_hessian" ref="019e9388df25f399437b8ebfddcbfaf5" args="()" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1DiagMolecularHessian.html#019e9388df25f399437b8ebfddcbfaf5">cartesian_hessian</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return the hessian in cartesian coordinates. <br></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="7a5359df7e40a1f64b591a163bf0c31c"></a><!-- doxytag: member="sc::DiagMolecularHessian::diag_" ref="7a5359df7e40a1f64b591a163bf0c31c" args="" -->
double </td><td class="memItemRight" valign="bottom"><b>diag_</b></td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="classsc_1_1DiagMolecularHessian.html" title="DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian...">DiagMolecularHessian</a> is an implementation of <a class="el" href="classsc_1_1MolecularHessian.html" title="MolecularHessian is an abstract class that computes a molecule's second derivatives...">MolecularHessian</a> that returns a hessian that is a diagonal matrix.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" name="32e737035e221d1c9fbe8716ba6f101e"></a><!-- doxytag: member="sc::DiagMolecularHessian::DiagMolecularHessian" ref="32e737035e221d1c9fbe8716ba6f101e" args="(const Ref< KeyVal > &)" -->
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<td class="memname">sc::DiagMolecularHessian::DiagMolecularHessian </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>
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<p>
The <a class="el" href="classsc_1_1DiagMolecularHessian.html" title="DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian...">DiagMolecularHessian</a> <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 is used to generate a <a class="el" href="classsc_1_1DiagMolecularHessian.html" title="DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian...">DiagMolecularHessian</a> object from the input.
<p>
It reads the keywords below.<p>
<table border="1" cellspacing="3" cellpadding="3">
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<td>Keyword</td><td>Type</td><td>Default</td><td>Description </td></tr>
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<td><code>diag</code></td><td>double</td><td>1.0</td><td>Specifies the diagonal elements of the hessian.<p>
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<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="bc0af5c92d726da7975dae446997ff43"></a><!-- doxytag: member="sc::DiagMolecularHessian::save_data_state" ref="bc0af5c92d726da7975dae446997ff43" args="(StateOut &)" -->
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<td class="memname">void sc::DiagMolecularHessian::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>
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<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_1MolecularHessian.html#058e8826ed6d285c8e4da50b03eaa2a9">sc::MolecularHessian</a>.</p>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="hess_8h_source.html">hess.h</a></ul>
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