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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1GuessMolecularHessian.html">GuessMolecularHessian</a>
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<h1>sc::GuessMolecularHessian Class Reference</h1><!-- doxytag: class="sc::GuessMolecularHessian" --><!-- doxytag: inherits="sc::MolecularHessian" --><a class="el" href="classsc_1_1GuessMolecularHessian.html" title="GuessMolecularHessian is an implementation of MolecularHessian that estimates the...">GuessMolecularHessian</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 estimates the hessian based on the internal coordinates.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="hess_8h_source.html">hess.h</a>></code>
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Inheritance diagram for sc::GuessMolecularHessian:</div>
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<p><center><img src="classsc_1_1GuessMolecularHessian.png" usemap="#sc::GuessMolecularHessian_map" border="0" alt=""></center>
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<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,168,80">
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<a href="classsc_1_1GuessMolecularHessian-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_1GuessMolecularHessian.html#d739826ef94941e7ed4b1b904fe862cf">GuessMolecularHessian</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_1GuessMolecularHessian.html" title="GuessMolecularHessian is an implementation of MolecularHessian that estimates the...">GuessMolecularHessian</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_1GuessMolecularHessian.html" title="GuessMolecularHessian is an implementation of MolecularHessian that estimates the...">GuessMolecularHessian</a> object from the input. <a href="#d739826ef94941e7ed4b1b904fe862cf"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="455a63cfe0cb74f7853b221984fed249"></a><!-- doxytag: member="sc::GuessMolecularHessian::GuessMolecularHessian" ref="455a63cfe0cb74f7853b221984fed249" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>GuessMolecularHessian</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_1GuessMolecularHessian.html#4e5c93ec2395568f98ab18bcbd4596b5">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="#4e5c93ec2395568f98ab18bcbd4596b5"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ae8dc3cc058bbefed59dbe8ef3ebef37"></a><!-- doxytag: member="sc::GuessMolecularHessian::cartesian_hessian" ref="ae8dc3cc058bbefed59dbe8ef3ebef37" args="()" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1GuessMolecularHessian.html#ae8dc3cc058bbefed59dbe8ef3ebef37">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="af16d64cdadbd6da0502d4647dbc48d2"></a><!-- doxytag: member="sc::GuessMolecularHessian::coor_" ref="af16d64cdadbd6da0502d4647dbc48d2" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1MolecularCoor.html">MolecularCoor</a> > </td><td class="memItemRight" valign="bottom"><b>coor_</b></td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="classsc_1_1GuessMolecularHessian.html" title="GuessMolecularHessian is an implementation of MolecularHessian that estimates the...">GuessMolecularHessian</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 estimates the hessian based on the internal coordinates.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" name="d739826ef94941e7ed4b1b904fe862cf"></a><!-- doxytag: member="sc::GuessMolecularHessian::GuessMolecularHessian" ref="d739826ef94941e7ed4b1b904fe862cf" args="(const Ref< KeyVal > &)" -->
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<td class="memname">sc::GuessMolecularHessian::GuessMolecularHessian </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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The <a class="el" href="classsc_1_1GuessMolecularHessian.html" title="GuessMolecularHessian is an implementation of MolecularHessian that estimates the...">GuessMolecularHessian</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_1GuessMolecularHessian.html" title="GuessMolecularHessian is an implementation of MolecularHessian that estimates the...">GuessMolecularHessian</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>coor</code></td><td><a class="el" href="classsc_1_1MolecularCoor.html" title="The MolecularCoor abstract class describes the coordinate system used to describe...">MolecularCoor</a></td><td>none</td><td>This gives the <a class="el" href="classsc_1_1MolecularCoor.html" title="The MolecularCoor abstract class describes the coordinate system used to describe...">MolecularCoor</a> object that is used to generate the guess hessian. It does not have to be the same <a class="el" href="classsc_1_1MolecularCoor.html" title="The MolecularCoor abstract class describes the coordinate system used to describe...">MolecularCoor</a> object that is used to optimize the molecule.<p>
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<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="4e5c93ec2395568f98ab18bcbd4596b5"></a><!-- doxytag: member="sc::GuessMolecularHessian::save_data_state" ref="4e5c93ec2395568f98ab18bcbd4596b5" args="(StateOut &)" -->
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<td class="memname">void sc::GuessMolecularHessian::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>
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<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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