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<hr><h1>sc::mPW91XFunctional Class Reference</h1>Implements a modified 1991 Perdew-Wang exchange functional.
<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::mPW91XFunctional<p><center><img src="class_sc__mPW91XFunctional_inherit_graph.gif" border="0" usemap="#sc::mPW91XFunctional_inherit_map" alt="Inheritance graph"></center>
<map name="sc::mPW91XFunctional_inherit_map">
<area href="class_sc__DenFunctional.html" shape="rect" coords="30,280,139,299">
<area href="class_sc__SavableState.html" shape="rect" coords="34,213,135,232">
<area href="class_sc__DescribedClass.html" shape="rect" coords="27,147,142,165">
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<area href="class_sc__Identity.html" shape="rect" coords="49,13,121,32">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::mPW91XFunctional:<p><center><img src="class_sc__mPW91XFunctional_coll_graph.gif" border="0" usemap="#sc::mPW91XFunctional_coll_map" alt="Collaboration graph"></center>
<map name="sc::mPW91XFunctional_coll_map">
<area href="class_sc__DenFunctional.html" shape="rect" coords="30,280,139,299">
<area href="class_sc__SavableState.html" shape="rect" coords="34,213,135,232">
<area href="class_sc__DescribedClass.html" shape="rect" coords="27,147,142,165">
<area href="class_sc__RefCount.html" shape="rect" coords="43,80,126,99">
<area href="class_sc__Identity.html" shape="rect" coords="49,13,121,32">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__mPW91XFunctional-members.html">List of all members.</a><table border=0 cellpadding=0 cellspacing=0>
<tr><td colspan=2><br><h2>Public Types</h2></td></tr>
<tr><td nowrap align=right valign=top>enum </td><td valign=bottom><b>Func</b> { <b>B88</b>,
<b>PW91</b>,
<b>mPW91</b>
}</td></tr>
<tr><td colspan=2><br><h2>Public Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="a0" doxytag="sc::mPW91XFunctional::mPW91XFunctional"></a>
</td><td valign=bottom><a class="el" href="class_sc__mPW91XFunctional.html#a0">mPW91XFunctional</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Construct an mPW exchange functional.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__mPW91XFunctional.html#a1">mPW91XFunctional</a> (Func variant)</td></tr>
<tr><td> </td><td><font size=-1><em>Construct an mPW form exchange functional using the given functional variant.</em> <a href="#a1">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__mPW91XFunctional.html#a2">mPW91XFunctional</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>Construct an mPW form exchange functional.</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::mPW91XFunctional::mPW91XFunctional"></a>
</td><td valign=bottom><b>mPW91XFunctional</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::mPW91XFunctional::~mPW91XFunctional"></a>
</td><td valign=bottom><b>~mPW91XFunctional</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__mPW91XFunctional.html#a5">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="#a5">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::mPW91XFunctional::need_density_gradient"></a>
int </td><td valign=bottom><b>need_density_gradient</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::mPW91XFunctional::point"></a>
void </td><td valign=bottom><b>point</b> (const <a class="el" href="struct_sc__PointInputData.html">PointInputData</a> &, <a class="el" href="struct_sc__PointOutputData.html">PointOutputData</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::mPW91XFunctional::init_constants"></a>
void </td><td valign=bottom><b>init_constants</b> (Func)</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::mPW91XFunctional::spin_contrib"></a>
void </td><td valign=bottom><b>spin_contrib</b> (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg)</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::mPW91XFunctional::b"></a>
double </td><td valign=bottom><b>b</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::mPW91XFunctional::beta"></a>
double </td><td valign=bottom><b>beta</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::mPW91XFunctional::c"></a>
double </td><td valign=bottom><b>c</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::mPW91XFunctional::d"></a>
double </td><td valign=bottom><b>d</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::mPW91XFunctional::a_x"></a>
double </td><td valign=bottom><b>a_x</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::mPW91XFunctional::x_d_coef"></a>
double </td><td valign=bottom><b>x_d_coef</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
Implements a modified 1991 Perdew-Wang exchange functional.
<p>
C. Adamo and V. Barone, J. Chem. Phys., 108(2), pp. 664-674, 1998.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a1" doxytag="sc::mPW91XFunctional::mPW91XFunctional"></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::mPW91XFunctional::mPW91XFunctional (
</b></td>
<td valign="bottom"><b>
Func <em>variant</em> )
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Construct an mPW form exchange functional using the given functional variant.
<p>
The variant can be B88, PW91, or mPW91. </td>
</tr>
</table>
<a name="a2" doxytag="sc::mPW91XFunctional::mPW91XFunctional"></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::mPW91XFunctional::mPW91XFunctional (
</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>
Construct an mPW form exchange functional.
<p>
The following keywords are recognized:
<dl compact>
<p>
<dt><code>constants</code><dd> This can be B88 to give the Becke88 exchange functional; PW91, to give results similar to the PW91 exchange functional; or mPW91, to give the new functional developed by Adamo and Barone.
<p>
<dt><code>b</code><dd> <dt><code>beta</code><dd> <dt><code>c</code><dd> <dt><code>d</code><dd> <dt><code>x_d_coef</code><dd> The coefficient of <img align="top" src="form-53.gif">
, where <img align="top" src="form-54.gif">
is the reduced gradient.
</dl>
</td>
</tr>
</table>
<hr><h2>Member Function Documentation</h2>
<a name="a5" doxytag="sc::mPW91XFunctional::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::mPW91XFunctional::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__DenFunctional.html#a4">sc::DenFunctional</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>
<address>
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