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<hr><h1>sc::DIIS Class Reference</h1>The <a class="el" href="class_sc__DIIS.html">DIIS</a> class provides <a class="el" href="class_sc__DIIS.html">DIIS</a> extrapolation.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="diis_h-source.html">diis.h</a>></code>
<p>
Inheritance diagram for sc::DIIS<p><center><img src="class_sc__DIIS_inherit_graph.gif" border="0" usemap="#sc::DIIS_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::DIIS:<p><center><img src="class_sc__DIIS_coll_graph.gif" border="0" usemap="#sc::DIIS_coll_map" alt="Collaboration graph"></center>
<map name="sc::DIIS_coll_map">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__DIIS-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::DIIS::DIIS"></a>
</td><td valign=bottom><b>DIIS</b> (int strt=1, int ndi=5, double dmp=0, int ngr=1, int ngrdiis=1)</td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::DIIS::DIIS"></a>
</td><td valign=bottom><b>DIIS</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__DIIS.html#a2">DIIS</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__DIIS.html">DIIS</a> <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor recognizes the following keywords:.</em> <a href="#a2">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::DIIS::~DIIS"></a>
</td><td valign=bottom><b>~DIIS</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__DIIS.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::DIIS::extrapolate"></a>
int </td><td valign=bottom><b>extrapolate</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__SCExtrapData.html">SCExtrapData</a> > &data, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__SCExtrapError.html">SCExtrapError</a> > &error)</td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::DIIS::start_extrapolation"></a>
void </td><td valign=bottom><b>start_extrapolation</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::DIIS::reinitialize"></a>
void </td><td valign=bottom><b>reinitialize</b> ()</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::DIIS::init"></a>
void </td><td valign=bottom><b>init</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::DIIS::start"></a>
int </td><td valign=bottom><b>start</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::DIIS::ndiis"></a>
int </td><td valign=bottom><b>ndiis</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::DIIS::iter"></a>
int </td><td valign=bottom><b>iter</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::DIIS::ngroup"></a>
int </td><td valign=bottom><b>ngroup</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::DIIS::ngroupdiis"></a>
int </td><td valign=bottom><b>ngroupdiis</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::DIIS::damping_factor"></a>
double </td><td valign=bottom><b>damping_factor</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::DIIS::btemp"></a>
double* </td><td valign=bottom><b>btemp</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n7" doxytag="sc::DIIS::bold"></a>
double** </td><td valign=bottom><b>bold</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n8" doxytag="sc::DIIS::bmat"></a>
double** </td><td valign=bottom><b>bmat</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n9" doxytag="sc::DIIS::dtemp_data"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCExtrapData.html">SCExtrapData</a>> </td><td valign=bottom><b>dtemp_data</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n10" doxytag="sc::DIIS::dtemp_error"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCExtrapError.html">SCExtrapError</a>> </td><td valign=bottom><b>dtemp_error</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n11" doxytag="sc::DIIS::Ldata"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCExtrapData.html">SCExtrapData</a>> </td><td valign=bottom><b>Ldata</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n12" doxytag="sc::DIIS::diism_data"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCExtrapData.html">SCExtrapData</a>>* </td><td valign=bottom><b>diism_data</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n13" doxytag="sc::DIIS::diism_error"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCExtrapError.html">SCExtrapError</a>>* </td><td valign=bottom><b>diism_error</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__DIIS.html">DIIS</a> class provides <a class="el" href="class_sc__DIIS.html">DIIS</a> extrapolation.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a2" doxytag="sc::DIIS::DIIS"></a><p>
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<td nowrap valign="top"><b>
sc::DIIS::DIIS (
</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>
</tr>
</table>
</td>
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</td>
<td>
<p>
The <a class="el" href="class_sc__DIIS.html">DIIS</a> <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor recognizes the following keywords:.
<p>
<dl compact>
<p>
<dt><code>n</code><dd> This integer maximum number of data sets to retain. The default is 5.
<p>
<dt><code>start</code><dd> The <a class="el" href="class_sc__DIIS.html">DIIS</a> extrapolation will begin on the iteration given by this integer. The default is 1.
<p>
<dt><code>damping_factor</code><dd> This nonnegative floating point number is used to dampen the <a class="el" href="class_sc__DIIS.html">DIIS</a> extrapolation. The default is 0.0.
<p>
<dt><code>ngroup</code><dd> The number of iterations in a <a class="el" href="class_sc__DIIS.html">DIIS</a> group. <a class="el" href="class_sc__DIIS.html">DIIS</a> extrapolation is only used for the first ngroupdiis of these interations. The default is 1. If ngroup is 1 and ngroupdiis is greater than 0, then <a class="el" href="class_sc__DIIS.html">DIIS</a> will be used on all iterations after and including the start iteration.
<p>
<dt><code>ngroupdiis</code><dd> The number of <a class="el" href="class_sc__DIIS.html">DIIS</a> extrapolations to do at the beginning of an iteration group. See the documentation for ngroup.
<p>
</dl>
</td>
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</table>
<hr><h2>Member Function Documentation</h2>
<a name="a4" doxytag="sc::DIIS::save_data_state"></a><p>
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<td nowrap valign="top"><b>
void sc::DIIS::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>
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<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__SelfConsistentExtrapolation.html#a4">sc::SelfConsistentExtrapolation</a>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="diis_h-source.html">diis.h</a></ul>
<hr>
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