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<hr><h1>sc::StdDenFunctional Class Reference</h1>The <a class="el" href="class_sc__StdDenFunctional.html">StdDenFunctional</a> class is used to construct the standard density functionals.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="functional_h-source.html">functional.h</a>></code>
<p>
Inheritance diagram for sc::StdDenFunctional<p><center><img src="class_sc__StdDenFunctional_inherit_graph.gif" border="0" usemap="#sc::StdDenFunctional_inherit_map" alt="Inheritance graph"></center>
<map name="sc::StdDenFunctional_inherit_map">
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<area href="class_sc__DenFunctional.html" shape="rect" coords="27,280,137,299">
<area href="class_sc__SavableState.html" shape="rect" coords="31,214,133,232">
<area href="class_sc__DescribedClass.html" shape="rect" coords="25,147,139,166">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::StdDenFunctional:<p><center><img src="class_sc__StdDenFunctional_coll_graph.gif" border="0" usemap="#sc::StdDenFunctional_coll_map" alt="Collaboration graph"></center>
<map name="sc::StdDenFunctional_coll_map">
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<area href="class_sc__DenFunctional.html" shape="rect" coords="17,291,126,309">
<area href="class_sc__SavableState.html" shape="rect" coords="21,221,122,240">
<area href="class_sc__DescribedClass.html" shape="rect" coords="14,152,129,171">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__StdDenFunctional-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::StdDenFunctional::StdDenFunctional"></a>
</td><td valign=bottom><b>StdDenFunctional</b> ()</td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__StdDenFunctional.html#a1">StdDenFunctional</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 "name" keyword is read from the input and is used to initialize the functional.</em> <a href="#a1">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::StdDenFunctional::StdDenFunctional"></a>
</td><td valign=bottom><b>StdDenFunctional</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::StdDenFunctional::~StdDenFunctional"></a>
</td><td valign=bottom><b>~StdDenFunctional</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__StdDenFunctional.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::StdDenFunctional::print"></a>
void </td><td valign=bottom><a class="el" href="class_sc__StdDenFunctional.html#a5">print</a> (std::ostream &=ExEnv::out0()) const</td></tr>
<tr><td> </td><td><font size=-1><em>Print the object.</em></font><br><br></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::StdDenFunctional::init_arrays"></a>
void </td><td valign=bottom><b>init_arrays</b> (int n)</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::StdDenFunctional::name_"></a>
char* </td><td valign=bottom><b>name_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__StdDenFunctional.html">StdDenFunctional</a> class is used to construct the standard density functionals.
<p>
The table below lists the functional names and the equivalent functionals in other packages. The Name column gives the name as it is given in the input file (this is case sensitive). Functional names with non-alpha-numeric names should be given in double quotes. The description column gives the classes used to build up the functional and its coefficient, if it is other than one. The G98 column lists the equivalent functional in Gaussian 98 A.6. The NWChem column lists the equivalent functional in NWChem 3.3.1.
<p>
<table border=1 cellspacing=3 cellpadding=3><tr><td>Name </td><td> Description </td><td> G98 </td><td> NWChem </td></tr>
<tr><td>XALPHA </td><td> <a class="el" href="class_sc__XalphaFunctional.html">XalphaFunctional</a> </td><td> XALPHA </td><td> </td></tr>
<tr><td>HFS </td><td> <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> </td><td> HFS </td><td> slater </td></tr>
<tr><td>HFB </td><td> <a class="el" href="class_sc__Becke88XFunctional.html">Becke88XFunctional</a> </td><td> HFB </td><td> becke88 </td></tr>
<tr><td>HFG96 </td><td> <a class="el" href="class_sc__G96XFunctional.html">G96XFunctional</a> </td><td> </td><td> </td></tr>
<tr><td>G96LYP </td><td> <a class="el" href="class_sc__G96XFunctional.html">G96XFunctional</a> +<a class="el" href="class_sc__LYPCFunctional.html">LYPCFunctional</a> </td><td> G96LYP </td><td> </td></tr>
<tr><td>BLYP </td><td> <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> +<a class="el" href="class_sc__Becke88XFunctional.html">Becke88XFunctional</a> +<a class="el" href="class_sc__LYPCFunctional.html">LYPCFunctional</a> </td><td> BLYP </td><td> </td></tr>
<tr><td>SVWN1 </td><td> <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> +<a class="el" href="class_sc__VWN1LCFunctional.html">VWN1LCFunctional</a> </td><td> </td><td> slater vwn_1 </td></tr>
<tr><td>SVWN1RPA</td><td> <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> +VWN1LCFunctional(1) </td><td> </td><td> slater vwn_1_rpa </td></tr>
<tr><td>SVWN2 </td><td> <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> +<a class="el" href="class_sc__VWN2LCFunctional.html">VWN2LCFunctional</a> </td><td> </td><td> slater vwn_2 </td></tr>
<tr><td>SVWN3 </td><td> <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> +<a class="el" href="class_sc__VWN2LCFunctional.html">VWN2LCFunctional</a> </td><td> </td><td> slater vwn_3 </td></tr>
<tr><td>SVWN4 </td><td> <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> +<a class="el" href="class_sc__VWN4LCFunctional.html">VWN4LCFunctional</a> </td><td> </td><td> slater vwn_4 </td></tr>
<tr><td>SVWN5 </td><td> <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> +<a class="el" href="class_sc__VWN5LCFunctional.html">VWN5LCFunctional</a> </td><td> SVWN5 </td><td> slater vwn_5 </td></tr>
<tr><td>SPZ81 </td><td> <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> +<a class="el" href="class_sc__PZ81LCFunctional.html">PZ81LCFunctional</a> </td><td> SPL </td><td> </td></tr>
<tr><td>SPW92 </td><td> <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> +<a class="el" href="class_sc__PW92LCFunctional.html">PW92LCFunctional</a> </td><td> </td><td> slater pw91lda </td></tr>
<tr><td>BP86 </td><td> <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> +<a class="el" href="class_sc__Becke88XFunctional.html">Becke88XFunctional</a> +<a class="el" href="class_sc__P86CFunctional.html">P86CFunctional</a> +<a class="el" href="class_sc__PZ81LCFunctional.html">PZ81LCFunctional</a> </td><td> </td><td> becke88 perdue86 </td></tr>
<tr><td>B3LYP </td><td> 0.2 HF-Exchange + 0.8 <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> + 0.72 <a class="el" href="class_sc__Becke88XFunctional.html">Becke88XFunctional</a> + 0.19 VWN1LCFunctional(1) + 0.81 <a class="el" href="class_sc__LYPCFunctional.html">LYPCFunctional</a> </td><td> B3LYP </td><td> b3lyp </td></tr>
<tr><td>B3PW91 </td><td> 0.2 HF-Exchange + 0.8 <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> + 0.72 <a class="el" href="class_sc__Becke88XFunctional.html">Becke88XFunctional</a> + 0.19 <a class="el" href="class_sc__PW91CFunctional.html">PW91CFunctional</a> + 0.81 <a class="el" href="class_sc__PW92LCFunctional.html">PW92LCFunctional</a> </td><td> B3PW91 </td><td> </td></tr>
<tr><td>B3P86 </td><td> 0.2 HF-Exchange + 0.8 <a class="el" href="class_sc__SlaterXFunctional.html">SlaterXFunctional</a> + 0.72 <a class="el" href="class_sc__Becke88XFunctional.html">Becke88XFunctional</a> + 0.19 <a class="el" href="class_sc__P86CFunctional.html">P86CFunctional</a> + 0.81 <a class="el" href="class_sc__VWN1LCFunctional.html">VWN1LCFunctional</a> (1)</td><td> </td><td> </td></tr>
<tr><td>PBE </td><td> <a class="el" href="class_sc__PBEXFunctional.html">PBEXFunctional</a> +<a class="el" href="class_sc__PBECFunctional.html">PBECFunctional</a> </td><td> </td><td> xpbe96 cpbe96 </td></tr>
<tr><td>PW91 </td><td> <a class="el" href="class_sc__PW91XFunctional.html">PW91XFunctional</a> +<a class="el" href="class_sc__PW91CFunctional.html">PW91CFunctional</a> </td><td> </td><td> </td></tr>
<tr><td>mPW(PW91)PW91 </td><td> mPW91XFunctional(PW91) +<a class="el" href="class_sc__PW91CFunctional.html">PW91CFunctional</a> </td><td>PW91PW91</td><td> </td></tr>
<tr><td>mPWPW91 </td><td> mPW91XFunctional(mPW91) +<a class="el" href="class_sc__PW91CFunctional.html">PW91CFunctional</a> </td><td> </td><td> </td></tr>
<tr><td>mPW1PW91</td><td> 0.16 HF-Exchange + 0.84 mPW91XFunctional(mPW91) +<a class="el" href="class_sc__PW91CFunctional.html">PW91CFunctional</a> </td><td> </td><td>
<p>
</td></table>
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a1" doxytag="sc::StdDenFunctional::StdDenFunctional"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
sc::StdDenFunctional::StdDenFunctional (
</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>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
The "name" keyword is read from the input and is used to initialize the functional.
<p>
All other keywords will be ignored. </td>
</tr>
</table>
<hr><h2>Member Function Documentation</h2>
<a name="a4" doxytag="sc::StdDenFunctional::save_data_state"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
<tr>
<td nowrap valign="top"><b>
void sc::StdDenFunctional::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>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<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__SumDenFunctional.html#a4">sc::SumDenFunctional</a>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="functional_h-source.html">functional.h</a></ul>
<hr>
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