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<hr><h1>sc::MolecularFrequencies Class Reference</h1>The <a class="el" href="class_sc__MolecularFrequencies.html">MolecularFrequencies</a> class is used to compute the molecular frequencies and thermodynamic information.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="molfreq_h-source.html">molfreq.h</a>></code>
<p>
Inheritance diagram for sc::MolecularFrequencies<p><center><img src="class_sc__MolecularFrequencies_inherit_graph.gif" border="0" usemap="#sc::MolecularFrequencies_inherit_map" alt="Inheritance graph"></center>
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::MolecularFrequencies:<p><center><img src="class_sc__MolecularFrequencies_coll_graph.gif" border="0" usemap="#sc::MolecularFrequencies_coll_map" alt="Collaboration graph"></center>
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__MolecularFrequencies-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__MolecularFrequencies.html#a0">MolecularFrequencies</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.</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::MolecularFrequencies::MolecularFrequencies"></a>
</td><td valign=bottom><b>MolecularFrequencies</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::MolecularFrequencies::~MolecularFrequencies"></a>
</td><td valign=bottom><b>~MolecularFrequencies</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__MolecularFrequencies.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::MolecularFrequencies::molecule"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__Molecule.html">Molecule</a>> </td><td valign=bottom><a class="el" href="class_sc__MolecularFrequencies.html#a4">molecule</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the molecule.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::MolecularFrequencies::compute_frequencies"></a>
void </td><td valign=bottom><a class="el" href="class_sc__MolecularFrequencies.html#a5">compute_frequencies</a> (const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &xhessian)</td></tr>
<tr><td> </td><td><font size=-1><em>Given a cartesian coordinate hessian, compute the frequencies.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::MolecularFrequencies::nirrep"></a>
int </td><td valign=bottom><a class="el" href="class_sc__MolecularFrequencies.html#a6">nirrep</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the number if irreps.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__MolecularFrequencies.html#a7">nfreq</a> (int irrep) const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the number of modes in an irrep.</em> <a href="#a7">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>double </td><td valign=bottom><a class="el" href="class_sc__MolecularFrequencies.html#a8">freq</a> (int irrep, int i) const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the frequency, given the irrep and the index.</em> <a href="#a8">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::MolecularFrequencies::normal_coordinates"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__MolecularFrequencies.html#a9">normal_coordinates</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>This returns the normal coordinates generated by compute_frequencies.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::MolecularFrequencies::thermochemistry"></a>
void </td><td valign=bottom><a class="el" href="class_sc__MolecularFrequencies.html#a10">thermochemistry</a> (int degeneracy, double temp=298.15, double pres=1.0)</td></tr>
<tr><td> </td><td><font size=-1><em>Computes thermochemical information using information generated by calling compute_frequencies first.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::MolecularFrequencies::animate"></a>
void </td><td valign=bottom><b>animate</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< Render > &, const <a class="el" href="class_sc__Ref.html">Ref</a>< MolFreqAnimate > &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::MolecularFrequencies::matrixkit"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a>> </td><td valign=bottom><b>matrixkit</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::MolecularFrequencies::symmatrixkit"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a>> </td><td valign=bottom><b>symmatrixkit</b> ()</td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__MolecularFrequencies.html">MolecularFrequencies</a> class is used to compute the molecular frequencies and thermodynamic information.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a0" doxytag="sc::MolecularFrequencies::MolecularFrequencies"></a><p>
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sc::MolecularFrequencies::MolecularFrequencies (
</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> > & )
</b></td>
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<p>
The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor.
<p>
<dl compact>
<p>
<dt><code>mole</code><dd> A <a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a> object. If this is not given then molecule must be given.
<p>
<dt><code>molecule</code><dd> A <a class="el" href="class_sc__Molecule.html">Molecule</a> object. If this is not given then mole must be given.
<p>
<dt><code>point_group</code><dd> A <a class="el" href="class_sc__PointGroup.html">PointGroup</a> object. This is the point group used to compute the finite displacements. Since some <a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a> objects cannot handle changes in the molecule's point group, the molecule must be given <img align="top" src="form-1.gif">
symmetry for frequency calculations. In this case, the point_group keyword can be given to reduce number of the displacements needed to compute the frequencies. If this is not given then the point group of the molecule is used.
<p>
<dt><code>debug</code><dd> An integer which, if nonzero, will cause extra output.
<p>
<dt><code>displacement</code><dd> The amount that coordinates will be displaced. The default is 0.001.
<p>
</dl>
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<hr><h2>Member Function Documentation</h2>
<a name="a8" doxytag="sc::MolecularFrequencies::freq"></a><p>
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double sc::MolecularFrequencies::freq (
</b></td>
<td valign="bottom"><b>
int <em>irrep</em>,
</b></td>
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<td></td>
<td><b>
int <em>i</em> ) const<code> [inline]</code>
</b></td>
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</td>
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<p>
Returns the frequency, given the irrep and the index.
<p>
compute_frequencies must be called first. </td>
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<a name="a7" doxytag="sc::MolecularFrequencies::nfreq"></a><p>
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int sc::MolecularFrequencies::nfreq (
</b></td>
<td valign="bottom"><b>
int <em>irrep</em> ) const<code> [inline]</code>
</b></td>
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</td>
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<p>
Returns the number of modes in an irrep.
<p>
compute_frequencies must be called first. </td>
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<a name="a3" doxytag="sc::MolecularFrequencies::save_data_state"></a><p>
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void sc::MolecularFrequencies::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>
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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__SavableState.html#a5">sc::SavableState</a>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="molfreq_h-source.html">molfreq.h</a></ul>
<hr>
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