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<hr><h1>sc::Function Class Reference</h1>The <a class="el" href="class_sc__Function.html">Function</a> class is an abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="function_h-source.html">function.h</a>></code>
<p>
Inheritance diagram for sc::Function<p><center><img src="class_sc__Function_inherit_graph.gif" border="0" usemap="#sc::Function_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::Function:<p><center><img src="class_sc__Function_coll_graph.gif" border="0" usemap="#sc::Function_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__Function-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::Function::Function"></a>
</td><td valign=bottom><b>Function</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::Function::Function"></a>
</td><td valign=bottom><b>Function</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::Function::Function"></a>
</td><td valign=bottom><b>Function</b> (const Function &)</td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__Function.html#a3">Function</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)</td></tr>
<tr><td> </td><td><font size=-1><em>The keyval constructor reads the following keywords:.</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::Function::~Function"></a>
virtual </td><td valign=bottom><b>~Function</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::Function::operator="></a>
Function& </td><td valign=bottom><b>operator=</b> (const Function &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::Function::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><a class="el" href="class_sc__Function.html#a6">matrixkit</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the <a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a> used to construct vectors and matrices.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::Function::dimension"></a>
<a class="el" href="class_sc__RefSCDimension.html">RefSCDimension</a> </td><td valign=bottom><a class="el" href="class_sc__Function.html#a7">dimension</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the <a class="el" href="class_sc__SCDimension.html">SCDimension</a> of the problem.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual void </td><td valign=bottom><a class="el" href="class_sc__Function.html#a8">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="#a8">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::Function::value"></a>
virtual double </td><td valign=bottom><a class="el" href="class_sc__Function.html#a9">value</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return the value of the function.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::Function::value_needed"></a>
int </td><td valign=bottom><a class="el" href="class_sc__Function.html#a10">value_needed</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns nonzero if the current value is not up-to-date.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__Function.html#a11">do_value</a> (int)</td></tr>
<tr><td> </td><td><font size=-1><em>If passed a nonzero number, compute the value the next time <a class="el" href="class_sc__Compute.html#b0">compute</a>() is called.</em> <a href="#a11">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::Function::value_result"></a>
AccResultdouble& </td><td valign=bottom><b>value_result</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::Function::set_desired_value_accuracy"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__Function.html#a13">set_desired_value_accuracy</a> (double)</td></tr>
<tr><td> </td><td><font size=-1><em>Set the accuracy to which the value is to be computed.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::Function::actual_value_accuracy"></a>
virtual double </td><td valign=bottom><a class="el" href="class_sc__Function.html#a14">actual_value_accuracy</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the accuracy with which the value has been computed.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a15" doxytag="sc::Function::desired_value_accuracy"></a>
virtual double </td><td valign=bottom><a class="el" href="class_sc__Function.html#a15">desired_value_accuracy</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the accuracy with which the value is to be computed.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a30" doxytag="sc::Function::guess_hessian"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__Function.html#a30">guess_hessian</a> (<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &)</td></tr>
<tr><td> </td><td><font size=-1><em><a class="el" href="class_sc__Compute.html">Compute</a> a quick, approximate hessian.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a31" doxytag="sc::Function::inverse_hessian"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>inverse_hessian</b> (<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a32" doxytag="sc::Function::value_implemented"></a>
virtual int </td><td valign=bottom><a class="el" href="class_sc__Function.html#a32">value_implemented</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Information about the availability of values, gradients, and hessians.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a33" doxytag="sc::Function::gradient_implemented"></a>
virtual int </td><td valign=bottom><b>gradient_implemented</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a34" doxytag="sc::Function::hessian_implemented"></a>
virtual int </td><td valign=bottom><b>hessian_implemented</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a35" doxytag="sc::Function::set_x"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__Function.html#a35">set_x</a> (const <a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> &)</td></tr>
<tr><td> </td><td><font size=-1><em>Set and retrieve the coordinate values.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a36" doxytag="sc::Function::get_x"></a>
<a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> </td><td valign=bottom><b>get_x</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a37" doxytag="sc::Function::get_x_no_copy"></a>
const <a class="el" href="class_sc__RefSCVector.html">RefSCVector</a>& </td><td valign=bottom><b>get_x_no_copy</b> () const</td></tr>
<tr><td nowrap align=right valign=top>virtual <a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__NonlinearTransform.html">NonlinearTransform</a>> </td><td valign=bottom><a class="el" href="class_sc__Function.html#a38">change_coordinates</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system.</em> <a href="#a38">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a39" doxytag="sc::Function::print"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__Function.html#a39">print</a> (std::ostream &=ExEnv::out0()) const</td></tr>
<tr><td> </td><td><font size=-1><em>Print information about the object.</em></font><br><br></td></tr>
<tr><td colspan="2"><div class="groupHeader">Gradient Members</div></td></tr>
<tr><td colspan="2"><div class="groupText">These are analogous to the routines that deal with values, but work with gradients instead.<br><br></div></td></tr>
<tr><td nowrap align=right valign=top><a name="a16" doxytag="sc::Function::gradient"></a>
virtual <a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> </td><td valign=bottom><b>gradient</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a17" doxytag="sc::Function::gradient_needed"></a>
int </td><td valign=bottom><b>gradient_needed</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a18" doxytag="sc::Function::do_gradient"></a>
int </td><td valign=bottom><b>do_gradient</b> (int)</td></tr>
<tr><td nowrap align=right valign=top><a name="a19" doxytag="sc::Function::set_desired_gradient_accuracy"></a>
virtual void </td><td valign=bottom><b>set_desired_gradient_accuracy</b> (double)</td></tr>
<tr><td nowrap align=right valign=top><a name="a20" doxytag="sc::Function::actual_gradient_accuracy"></a>
virtual double </td><td valign=bottom><b>actual_gradient_accuracy</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a21" doxytag="sc::Function::desired_gradient_accuracy"></a>
virtual double </td><td valign=bottom><b>desired_gradient_accuracy</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a22" doxytag="sc::Function::gradient_result"></a>
AccResultRefSCVector& </td><td valign=bottom><b>gradient_result</b> ()</td></tr>
<tr><td colspan="2"><div class="groupHeader">Hessian Members</div></td></tr>
<tr><td colspan="2"><div class="groupText">These are analogous to the routines that deal with values, but work with the hessian instead.<br><br></div></td></tr>
<tr><td nowrap align=right valign=top><a name="a23" doxytag="sc::Function::hessian"></a>
virtual <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="a24" doxytag="sc::Function::hessian_needed"></a>
int </td><td valign=bottom><b>hessian_needed</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a25" doxytag="sc::Function::do_hessian"></a>
int </td><td valign=bottom><b>do_hessian</b> (int)</td></tr>
<tr><td nowrap align=right valign=top><a name="a26" doxytag="sc::Function::set_desired_hessian_accuracy"></a>
virtual void </td><td valign=bottom><b>set_desired_hessian_accuracy</b> (double)</td></tr>
<tr><td nowrap align=right valign=top><a name="a27" doxytag="sc::Function::actual_hessian_accuracy"></a>
virtual double </td><td valign=bottom><b>actual_hessian_accuracy</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a28" doxytag="sc::Function::desired_hessian_accuracy"></a>
virtual double </td><td valign=bottom><b>desired_hessian_accuracy</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a29" doxytag="sc::Function::hessian_result"></a>
AccResultRefSymmSCMatrix& </td><td valign=bottom><b>hessian_result</b> ()</td></tr>
<tr><td colspan=2><br><h2>Protected Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="b3" doxytag="sc::Function::set_matrixkit"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__Function.html#b3">set_matrixkit</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a> > &)</td></tr>
<tr><td> </td><td><font size=-1><em>Set the <a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a> that should be used to construct the requisite vectors and matrices.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="b4" doxytag="sc::Function::set_dimension"></a>
virtual void </td><td valign=bottom><b>set_dimension</b> (const <a class="el" href="class_sc__RefSCDimension.html">RefSCDimension</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="b8" doxytag="sc::Function::get_x_reference"></a>
<a class="el" href="class_sc__RefSCVector.html">RefSCVector</a>& </td><td valign=bottom><a class="el" href="class_sc__Function.html#b8">get_x_reference</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Get read/write access to the coordinates for modification.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="b9" doxytag="sc::Function::do_change_coordinates"></a>
void </td><td valign=bottom><a class="el" href="class_sc__Function.html#b9">do_change_coordinates</a> (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> </td><td><font size=-1><em>Change the coordinate system and apply the given transform to intermediates matrices and vectors.</em></font><br><br></td></tr>
<tr><td colspan="2"><div class="groupHeader">Update Members</div></td></tr>
<tr><td colspan="2"><div class="groupText">Update the various computable results.<br><br></div></td></tr>
<tr><td nowrap align=right valign=top><a name="b0" doxytag="sc::Function::set_value"></a>
virtual void </td><td valign=bottom><b>set_value</b> (double)</td></tr>
<tr><td nowrap align=right valign=top><a name="b1" doxytag="sc::Function::set_gradient"></a>
virtual void </td><td valign=bottom><b>set_gradient</b> (<a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="b2" doxytag="sc::Function::set_hessian"></a>
virtual void </td><td valign=bottom><b>set_hessian</b> (<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &)</td></tr>
<tr><td colspan="2"><div class="groupHeader">Accuracy Setting Members</div></td></tr>
<tr><td colspan="2"><div class="groupText">Set the accuracies with which the various computables have been computed.<br><br></div></td></tr>
<tr><td nowrap align=right valign=top><a name="b5" doxytag="sc::Function::set_actual_value_accuracy"></a>
virtual void </td><td valign=bottom><b>set_actual_value_accuracy</b> (double)</td></tr>
<tr><td nowrap align=right valign=top><a name="b6" doxytag="sc::Function::set_actual_gradient_accuracy"></a>
virtual void </td><td valign=bottom><b>set_actual_gradient_accuracy</b> (double)</td></tr>
<tr><td nowrap align=right valign=top><a name="b7" doxytag="sc::Function::set_actual_hessian_accuracy"></a>
virtual void </td><td valign=bottom><b>set_actual_hessian_accuracy</b> (double)</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::Function::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><a class="el" href="class_sc__Function.html#n0">matrixkit_</a></td></tr>
<tr><td> </td><td><font size=-1><em>Used to construct new matrices.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::Function::x_"></a>
<a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> </td><td valign=bottom><a class="el" href="class_sc__Function.html#n1">x_</a></td></tr>
<tr><td> </td><td><font size=-1><em>The variables.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::Function::dim_"></a>
<a class="el" href="class_sc__RefSCDimension.html">RefSCDimension</a> </td><td valign=bottom><a class="el" href="class_sc__Function.html#n2">dim_</a></td></tr>
<tr><td> </td><td><font size=-1><em>The dimension of x_.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::Function::value_"></a>
AccResultdouble </td><td valign=bottom><a class="el" href="class_sc__Function.html#n3">value_</a></td></tr>
<tr><td> </td><td><font size=-1><em>The value of the function at x_.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::Function::gradient_"></a>
AccResultRefSCVector </td><td valign=bottom><a class="el" href="class_sc__Function.html#n4">gradient_</a></td></tr>
<tr><td> </td><td><font size=-1><em>The gradient at x_.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::Function::hessian_"></a>
AccResultRefSymmSCMatrix </td><td valign=bottom><a class="el" href="class_sc__Function.html#n5">hessian_</a></td></tr>
<tr><td> </td><td><font size=-1><em>The hessian at x_.</em></font><br><br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__Function.html">Function</a> class is an abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a3" doxytag="sc::Function::Function"></a><p>
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sc::Function::Function (
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<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>
</tr>
<tr>
<td></td>
<td><b>
double <em>funcacc</em> = DBL_EPSILON,
</b></td>
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<td></td>
<td><b>
double <em>gradacc</em> = DBL_EPSILON,
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<td></td>
<td><b>
double <em>hessacc</em> = DBL_EPSILON )
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<p>
The keyval constructor reads the following keywords:.
<p>
<dl compact>
<p>
<dt><code>matrixkit</code><dd> Gives a <a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a> object. If it is not specified, a default <a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a> is selected.
<p>
<dt><code>value_accuracy</code><dd> Sets the accuracy to which values are computed. The default is the machine accuracy.
<p>
<dt><code>gradient_accuracy</code><dd> Sets the accuracy to which gradients are computed. The default is the machine accuracy.
<p>
<dt><code>hessian_accuracy</code><dd> Sets the accuracy to which hessians are computed. The default is the machine accuracy.
<p>
</dl>
</td>
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<hr><h2>Member Function Documentation</h2>
<a name="a38" doxytag="sc::Function::change_coordinates"></a><p>
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<a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__NonlinearTransform.html">NonlinearTransform</a> > sc::Function::change_coordinates (
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)<code> [virtual]</code>
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An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system.
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A return value of 0 means the coordinates were not changed. Otherwise, a transform object to the new coordinate system is return. The function object applies the transform to any objects it contains. This will obsolete the function data.
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Reimplemented in <a class="el" href="class_sc__MolecularEnergy.html#a19">sc::MolecularEnergy</a>. </td>
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<a name="a11" doxytag="sc::Function::do_value"></a><p>
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int sc::Function::do_value (
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int )
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If passed a nonzero number, compute the value the next time <a class="el" href="class_sc__Compute.html#b0">compute</a>() is called.
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Return a nonzero number if the value was previously to be computed. </td>
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<a name="a8" doxytag="sc::Function::save_data_state"></a><p>
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virtual void sc::Function::save_data_state (
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<a class="el" href="class_sc__StateOut.html">StateOut</a> & <em>s</em> )<code> [virtual]</code>
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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.
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This must be implemented by the derived class if the class has data.
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Reimplemented from <a class="el" href="class_sc__SavableState.html#a5">sc::SavableState</a>.
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Reimplemented in <a class="el" href="class_sc__MolecularEnergy.html#a4">sc::MolecularEnergy</a>, <a class="el" href="class_sc__MBPT2.html#a3">sc::MBPT2</a>, <a class="el" href="class_sc__PsiWavefunction.html#a3">sc::PsiWavefunction</a>, <a class="el" href="class_sc__PsiSCF.html#a3">sc::PsiSCF</a>, <a class="el" href="class_sc__PsiCCSD.html#a3">sc::PsiCCSD</a>, <a class="el" href="class_sc__PsiCCSD_T.html#a3">sc::PsiCCSD_T</a>, <a class="el" href="class_sc__CLHF.html#a3">sc::CLHF</a>, <a class="el" href="class_sc__CLSCF.html#a3">sc::CLSCF</a>, <a class="el" href="class_sc__HSOSHF.html#a3">sc::HSOSHF</a>, <a class="el" href="class_sc__HSOSSCF.html#a3">sc::HSOSSCF</a>, <a class="el" href="class_sc__SCF.html#a3">sc::SCF</a>, <a class="el" href="class_sc__UnrestrictedSCF.html#a3">sc::UnrestrictedSCF</a>, <a class="el" href="class_sc__OneBodyWavefunction.html#a3">sc::OneBodyWavefunction</a>, and <a class="el" href="class_sc__Wavefunction.html#a3">sc::Wavefunction</a>. </td>
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<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="function_h-source.html">function.h</a></ul>
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