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<hr><h1>sc::FinDispMolecularHessian Class Reference</h1>Computes the molecular hessian by finite displacements of gradients.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="fdhess_h-source.html">fdhess.h</a>></code>
<p>
Inheritance diagram for sc::FinDispMolecularHessian<p><center><img src="class_sc__FinDispMolecularHessian_inherit_graph.gif" border="0" usemap="#sc::FinDispMolecularHessian_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::FinDispMolecularHessian:<p><center><img src="class_sc__FinDispMolecularHessian_coll_graph.gif" border="0" usemap="#sc::FinDispMolecularHessian_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__FinDispMolecularHessian-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::FinDispMolecularHessian::FinDispMolecularHessian"></a>
</td><td valign=bottom><b>FinDispMolecularHessian</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a> > &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::FinDispMolecularHessian::FinDispMolecularHessian"></a>
</td><td valign=bottom><b>FinDispMolecularHessian</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="a2" doxytag="sc::FinDispMolecularHessian::FinDispMolecularHessian"></a>
</td><td valign=bottom><b>FinDispMolecularHessian</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::FinDispMolecularHessian::~FinDispMolecularHessian"></a>
</td><td valign=bottom><b>~FinDispMolecularHessian</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__FinDispMolecularHessian.html#a4">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="#a4">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::FinDispMolecularHessian::compute_hessian_from_gradients"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__FinDispMolecularHessian.html#a5">compute_hessian_from_gradients</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>These members are used to compute a cartesian hessian from gradients at finite displacements.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::FinDispMolecularHessian::ndisplace"></a>
int </td><td valign=bottom><b>ndisplace</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::FinDispMolecularHessian::ndisplacements_done"></a>
int </td><td valign=bottom><b>ndisplacements_done</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::FinDispMolecularHessian::displacements"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><b>displacements</b> (int irrep) const</td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::FinDispMolecularHessian::displace"></a>
void </td><td valign=bottom><b>displace</b> (int disp)</td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::FinDispMolecularHessian::original_geometry"></a>
void </td><td valign=bottom><b>original_geometry</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::FinDispMolecularHessian::set_gradient"></a>
void </td><td valign=bottom><b>set_gradient</b> (int disp, const <a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> &grad)</td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::FinDispMolecularHessian::checkpoint_displacements"></a>
void </td><td valign=bottom><b>checkpoint_displacements</b> (<a class="el" href="class_sc__StateOut.html">StateOut</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::FinDispMolecularHessian::restore_displacements"></a>
void </td><td valign=bottom><b>restore_displacements</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__FinDispMolecularHessian.html#a14">cartesian_hessian</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>This returns the cartesian hessian.</em> <a href="#a14">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a15" doxytag="sc::FinDispMolecularHessian::set_checkpoint"></a>
void </td><td valign=bottom><a class="el" href="class_sc__FinDispMolecularHessian.html#a15">set_checkpoint</a> (int c)</td></tr>
<tr><td> </td><td><font size=-1><em>Set checkpoint option.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a16" doxytag="sc::FinDispMolecularHessian::checkpoint"></a>
int </td><td valign=bottom><a class="el" href="class_sc__FinDispMolecularHessian.html#a16">checkpoint</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the current value of the checkpoint option.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a17" doxytag="sc::FinDispMolecularHessian::set_energy"></a>
void </td><td valign=bottom><b>set_energy</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a> > &energy)</td></tr>
<tr><td nowrap align=right valign=top><a name="a18" doxytag="sc::FinDispMolecularHessian::energy"></a>
<a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a>* </td><td valign=bottom><b>energy</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a19" doxytag="sc::FinDispMolecularHessian::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> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a20" doxytag="sc::FinDispMolecularHessian::d3natom"></a>
<a class="el" href="class_sc__RefSCDimension.html">RefSCDimension</a> </td><td valign=bottom><b>d3natom</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::FinDispMolecularHessian::get_disp"></a>
void </td><td valign=bottom><b>get_disp</b> (int disp, int &irrep, int &index, double &coef)</td></tr>
<tr><td nowrap align=right valign=top><a name="b1" doxytag="sc::FinDispMolecularHessian::do_hess_for_irrep"></a>
void </td><td valign=bottom><b>do_hess_for_irrep</b> (int irrep, const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &dhessian, const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &xhessian)</td></tr>
<tr><td nowrap align=right valign=top><a name="b2" doxytag="sc::FinDispMolecularHessian::init"></a>
void </td><td valign=bottom><b>init</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b3" doxytag="sc::FinDispMolecularHessian::restart"></a>
void </td><td valign=bottom><b>restart</b> ()</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::FinDispMolecularHessian::mole_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a>> </td><td valign=bottom><b>mole_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::FinDispMolecularHessian::displacement_point_group_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__PointGroup.html">PointGroup</a>> </td><td valign=bottom><b>displacement_point_group_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::FinDispMolecularHessian::original_point_group_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__PointGroup.html">PointGroup</a>> </td><td valign=bottom><b>original_point_group_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::FinDispMolecularHessian::original_geometry_"></a>
<a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> </td><td valign=bottom><b>original_geometry_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::FinDispMolecularHessian::disp_"></a>
double </td><td valign=bottom><b>disp_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::FinDispMolecularHessian::accuracy_"></a>
double </td><td valign=bottom><b>accuracy_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::FinDispMolecularHessian::ndisp_"></a>
int </td><td valign=bottom><b>ndisp_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n7" doxytag="sc::FinDispMolecularHessian::nirrep_"></a>
int </td><td valign=bottom><b>nirrep_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n8" doxytag="sc::FinDispMolecularHessian::restart_"></a>
int </td><td valign=bottom><b>restart_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n9" doxytag="sc::FinDispMolecularHessian::restart_file_"></a>
char* </td><td valign=bottom><b>restart_file_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n10" doxytag="sc::FinDispMolecularHessian::checkpoint_"></a>
int </td><td valign=bottom><b>checkpoint_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n11" doxytag="sc::FinDispMolecularHessian::checkpoint_file_"></a>
char* </td><td valign=bottom><b>checkpoint_file_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n12" doxytag="sc::FinDispMolecularHessian::only_totally_symmetric_"></a>
int </td><td valign=bottom><b>only_totally_symmetric_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n13" doxytag="sc::FinDispMolecularHessian::eliminate_cubic_terms_"></a>
int </td><td valign=bottom><b>eliminate_cubic_terms_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n14" doxytag="sc::FinDispMolecularHessian::do_null_displacement_"></a>
int </td><td valign=bottom><b>do_null_displacement_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n15" doxytag="sc::FinDispMolecularHessian::debug_"></a>
int </td><td valign=bottom><b>debug_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n16" doxytag="sc::FinDispMolecularHessian::symbasis_"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><b>symbasis_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n17" doxytag="sc::FinDispMolecularHessian::gradients_"></a>
<a class="el" href="class_sc__RefSCVector.html">RefSCVector</a>* </td><td valign=bottom><b>gradients_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
Computes the molecular hessian by finite displacements of gradients.
<p>
<hr><h2>Member Function Documentation</h2>
<a name="a14" doxytag="sc::FinDispMolecularHessian::cartesian_hessian"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
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<td class="md">
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<tr>
<td nowrap valign="top"><b>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> sc::FinDispMolecularHessian::cartesian_hessian (
</b></td>
<td valign="bottom"><b>
)
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
This returns the cartesian hessian.
<p>
If it has not yet been computed, it will be computed by finite displacements. </td>
</tr>
</table>
<a name="a4" doxytag="sc::FinDispMolecularHessian::save_data_state"></a><p>
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<td class="md">
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<td nowrap valign="top"><b>
void sc::FinDispMolecularHessian::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>
</table>
<table cellspacing=5 cellpadding=0 border=0>
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<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__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="fdhess_h-source.html">fdhess.h</a></ul>
<hr>
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