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<h1>sc::mPW91XFunctional Class Reference</h1><!-- doxytag: class="sc::mPW91XFunctional" --><!-- doxytag: inherits="sc::DenFunctional" -->Implements a modified 1991 Perdew-Wang exchange functional.  
<a href="#_details">More...</a>
<p>
<code>#include &lt;<a class="el" href="functional_8h_source.html">functional.h</a>&gt;</code>
<p>
<div class="dynheader">
Inheritance diagram for sc::mPW91XFunctional:</div>
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<p><center><img src="classsc_1_1mPW91XFunctional.png" usemap="#sc::mPW91XFunctional_map" border="0" alt=""></center>
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<p>
<a href="classsc_1_1mPW91XFunctional-members.html">List of all members.</a><table border="0" cellpadding="0" cellspacing="0">
<tr><td></td></tr>
<tr><td colspan="2"><br><h2>Public Types</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">enum &nbsp;</td><td class="memItemRight" valign="bottom"><b>Func</b> { <b>B88</b>, 
<b>PW91</b>, 
<b>mPW91</b>
 }</td></tr>

<tr><td colspan="2"><br><h2>Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8d86bd7fc192edaecac9bad0fde84b96"></a><!-- doxytag: member="sc::mPW91XFunctional::mPW91XFunctional" ref="8d86bd7fc192edaecac9bad0fde84b96" args="()" -->
&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1mPW91XFunctional.html#8d86bd7fc192edaecac9bad0fde84b96">mPW91XFunctional</a> ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Construct an mPW exchange functional. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1mPW91XFunctional.html#20f060c6faf388abffdf0d63b8b1d81c">mPW91XFunctional</a> (Func variant)</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Construct an mPW form exchange functional using the given functional variant.  <a href="#20f060c6faf388abffdf0d63b8b1d81c"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1mPW91XFunctional.html#65525c5e5032d41bce5de37aca4a0dd5">mPW91XFunctional</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> &gt; &amp;)</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Construct an mPW form exchange functional.  <a href="#65525c5e5032d41bce5de37aca4a0dd5"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d8eda8b84024523a7abf12d53376e0d6"></a><!-- doxytag: member="sc::mPW91XFunctional::mPW91XFunctional" ref="d8eda8b84024523a7abf12d53376e0d6" args="(StateIn &amp;)" -->
&nbsp;</td><td class="memItemRight" valign="bottom"><b>mPW91XFunctional</b> (<a class="el" href="classsc_1_1StateIn.html">StateIn</a> &amp;)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top">void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1mPW91XFunctional.html#56169ee43f1d484dd8e1f437277efe40">save_data_state</a> (<a class="el" href="classsc_1_1StateOut.html">StateOut</a> &amp;)</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a> CTOR initializes them.  <a href="#56169ee43f1d484dd8e1f437277efe40"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4ddd090fd58c613c6e986253db2c5dc7"></a><!-- doxytag: member="sc::mPW91XFunctional::need_density_gradient" ref="4ddd090fd58c613c6e986253db2c5dc7" args="()" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>need_density_gradient</b> ()</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4e81302c18db6e723be3ab7e24a744f3"></a><!-- doxytag: member="sc::mPW91XFunctional::point" ref="4e81302c18db6e723be3ab7e24a744f3" args="(const PointInputData &amp;, PointOutputData &amp;)" -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><b>point</b> (const <a class="el" href="structsc_1_1PointInputData.html">PointInputData</a> &amp;, <a class="el" href="structsc_1_1PointOutputData.html">PointOutputData</a> &amp;)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="261b5d58ecaa53e6d3e9c6c3b508b17e"></a><!-- doxytag: member="sc::mPW91XFunctional::init_constants" ref="261b5d58ecaa53e6d3e9c6c3b508b17e" args="(Func)" -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><b>init_constants</b> (Func)</td></tr>

<tr><td colspan="2"><br><h2>Protected Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="40f8b579dc397fef68c2c43e02c11df6"></a><!-- doxytag: member="sc::mPW91XFunctional::spin_contrib" ref="40f8b579dc397fef68c2c43e02c11df6" args="(const PointInputData::SpinData &amp;, double &amp;mpw, double &amp;dmpw_dr, double &amp;dmpw_dg)" -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><b>spin_contrib</b> (const PointInputData::SpinData &amp;, double &amp;mpw, double &amp;dmpw_dr, double &amp;dmpw_dg)</td></tr>

<tr><td colspan="2"><br><h2>Protected Attributes</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="6edef3bb4c3bcaba26b0a565d33b556c"></a><!-- doxytag: member="sc::mPW91XFunctional::b" ref="6edef3bb4c3bcaba26b0a565d33b556c" args="" -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><b>b</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="515bbd94eb9a3beb4b0b5a46c35be0d4"></a><!-- doxytag: member="sc::mPW91XFunctional::beta" ref="515bbd94eb9a3beb4b0b5a46c35be0d4" args="" -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><b>beta</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="98a26bf3b9bbaf29d37171e9852025d7"></a><!-- doxytag: member="sc::mPW91XFunctional::c" ref="98a26bf3b9bbaf29d37171e9852025d7" args="" -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><b>c</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f658bce70726da26cb1c53f1858609a9"></a><!-- doxytag: member="sc::mPW91XFunctional::d" ref="f658bce70726da26cb1c53f1858609a9" args="" -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><b>d</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8bfb5f21d55f5a3c468aa88b61a5cc46"></a><!-- doxytag: member="sc::mPW91XFunctional::a_x" ref="8bfb5f21d55f5a3c468aa88b61a5cc46" args="" -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><b>a_x</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9b991590a0840a1ff2b137482a1ee091"></a><!-- doxytag: member="sc::mPW91XFunctional::x_d_coef" ref="9b991590a0840a1ff2b137482a1ee091" args="" -->
double&nbsp;</td><td class="memItemRight" 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. <hr><h2>Constructor &amp; Destructor Documentation</h2>
<a class="anchor" name="20f060c6faf388abffdf0d63b8b1d81c"></a><!-- doxytag: member="sc::mPW91XFunctional::mPW91XFunctional" ref="20f060c6faf388abffdf0d63b8b1d81c" args="(Func variant)" -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
        <tr>
          <td class="memname">sc::mPW91XFunctional::mPW91XFunctional           </td>
          <td>(</td>
          <td class="paramtype">Func&nbsp;</td>
          <td class="paramname"> <em>variant</em>          </td>
          <td>&nbsp;)&nbsp;</td>
          <td></td>
        </tr>
      </table>
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<div class="memdoc">

<p>
Construct an mPW form exchange functional using the given functional variant. 
<p>
The variant can be B88, PW91, or mPW91. 
</div>
</div><p>
<a class="anchor" name="65525c5e5032d41bce5de37aca4a0dd5"></a><!-- doxytag: member="sc::mPW91XFunctional::mPW91XFunctional" ref="65525c5e5032d41bce5de37aca4a0dd5" args="(const Ref&lt; KeyVal &gt; &amp;)" -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
        <tr>
          <td class="memname">sc::mPW91XFunctional::mPW91XFunctional           </td>
          <td>(</td>
          <td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> &gt; &amp;&nbsp;</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</td>
          <td></td>
        </tr>
      </table>
</div>
<div class="memdoc">

<p>
Construct an mPW form exchange functional. 
<p>
The following keywords are recognized: <dl>
<dt><code>constants</code></dt>
<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>
</dd>
<dt><code>b</code></dt>
<dd></dd>
<dt><code>beta</code></dt>
<dd></dd>
<dt><code>c</code></dt>
<dd></dd>
<dt><code>d</code></dt>
<dd></dd>
<dt><code>x_d_coef</code></dt>
<dd>The coefficient of <img class="formulaInl" alt="$x^d$" src="form_51.png">, where <img class="formulaInl" alt="$x$" src="form_52.png"> is the reduced gradient. </dd>
</dl>

</div>
</div><p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="56169ee43f1d484dd8e1f437277efe40"></a><!-- doxytag: member="sc::mPW91XFunctional::save_data_state" ref="56169ee43f1d484dd8e1f437277efe40" args="(StateOut &amp;)" -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
        <tr>
          <td class="memname">void sc::mPW91XFunctional::save_data_state           </td>
          <td>(</td>
          <td class="paramtype"><a class="el" href="classsc_1_1StateOut.html">StateOut</a> &amp;&nbsp;</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</td>
          <td><code> [virtual]</code></td>
        </tr>
      </table>
</div>
<div class="memdoc">

<p>
Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">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="classsc_1_1DenFunctional.html#d4eedef269673357cfe99e6267a235da">sc::DenFunctional</a>.</p>

</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="functional_8h_source.html">functional.h</a></ul>
</div>
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