Sophie

Sophie

distrib > Mandriva > 2010.0 > i586 > media > contrib-release > by-pkgid > 247b28499c443e092731ffba814075f2 > files > 849

mpqc-html-2.3.1-9mdv2010.0.i586.rpm

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8">
<title>MPQC: sc::SumDenFunctional Class Reference</title>
<link href="tabs.css" rel="stylesheet" type="text/css">
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body>
<!-- Generated by Doxygen 1.5.9 -->
<div class="navigation" id="top">
  <div class="tabs">
    <ul>
      <li><a href="index.html"><span>Main&nbsp;Page</span></a></li>
      <li><a href="pages.html"><span>Related&nbsp;Pages</span></a></li>
      <li class="current"><a href="annotated.html"><span>Classes</span></a></li>
      <li><a href="files.html"><span>Files</span></a></li>
    </ul>
  </div>
  <div class="tabs">
    <ul>
      <li><a href="annotated.html"><span>Class&nbsp;List</span></a></li>
      <li><a href="hierarchy.html"><span>Class&nbsp;Hierarchy</span></a></li>
      <li><a href="functions.html"><span>Class&nbsp;Members</span></a></li>
    </ul>
  </div>
  <div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1SumDenFunctional.html">SumDenFunctional</a>
  </div>
</div>
<div class="contents">
<h1>sc::SumDenFunctional Class Reference</h1><!-- doxytag: class="sc::SumDenFunctional" --><!-- doxytag: inherits="sc::DenFunctional" -->The <a class="el" href="classsc_1_1SumDenFunctional.html" title="The SumDenFunctional computes energies and densities using the a sum of energy density...">SumDenFunctional</a> computes energies and densities using the a sum of energy density functions method.  
<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::SumDenFunctional:</div>
<div class="dynsection">

<p><center><img src="classsc_1_1SumDenFunctional.png" usemap="#sc::SumDenFunctional_map" border="0" alt=""></center>
<map name="sc::SumDenFunctional_map">
<area href="classsc_1_1DenFunctional.html" alt="sc::DenFunctional" shape="rect" coords="0,224,137,248">
<area href="classsc_1_1SavableState.html" alt="sc::SavableState" shape="rect" coords="0,168,137,192">
<area href="classsc_1_1DescribedClass.html" alt="sc::DescribedClass" shape="rect" coords="0,112,137,136">
<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,137,80">
<area href="classsc_1_1Identity.html" alt="sc::Identity" shape="rect" coords="0,0,137,24">
<area href="classsc_1_1StdDenFunctional.html" alt="sc::StdDenFunctional" shape="rect" coords="0,336,137,360">
</map>
</div>

<p>
<a href="classsc_1_1SumDenFunctional-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 Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumDenFunctional.html#ad4f107f4e8bd48847d56534780378a3">SumDenFunctional</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">This <a class="el" href="classsc_1_1KeyVal.html" title="The KeyVal class is designed to simplify the process of allowing a user to specify...">KeyVal</a> constructor reads the following keywords:.  <a href="#ad4f107f4e8bd48847d56534780378a3"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="2fbf397e10815cb7333fa412acc2cccc"></a><!-- doxytag: member="sc::SumDenFunctional::SumDenFunctional" ref="2fbf397e10815cb7333fa412acc2cccc" args="(StateIn &amp;)" -->
&nbsp;</td><td class="memItemRight" valign="bottom"><b>SumDenFunctional</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_1SumDenFunctional.html#b94ff40fca2c681d18735af77b9a8887">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="#b94ff40fca2c681d18735af77b9a8887"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="876139fa99aa51821b5e693f2a0dc20a"></a><!-- doxytag: member="sc::SumDenFunctional::set_spin_polarized" ref="876139fa99aa51821b5e693f2a0dc20a" args="(int)" -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><b>set_spin_polarized</b> (int)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5d33986e650ca94b345e93242431d94e"></a><!-- doxytag: member="sc::SumDenFunctional::set_compute_potential" ref="5d33986e650ca94b345e93242431d94e" args="(int)" -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><b>set_compute_potential</b> (int)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d530efd8bfb50ce7d0739069c1517b4d"></a><!-- doxytag: member="sc::SumDenFunctional::need_density_gradient" ref="d530efd8bfb50ce7d0739069c1517b4d" 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="c5c3390de1a1415d39b05b64e2918602"></a><!-- doxytag: member="sc::SumDenFunctional::point" ref="c5c3390de1a1415d39b05b64e2918602" 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="14e9b79e9c64aeb71fd98d506fbc3a67"></a><!-- doxytag: member="sc::SumDenFunctional::print" ref="14e9b79e9c64aeb71fd98d506fbc3a67" args="(std::ostream &amp;=ExEnv::out0()) const " -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumDenFunctional.html#14e9b79e9c64aeb71fd98d506fbc3a67">print</a> (std::ostream &amp;=ExEnv::out0()) const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Print the object. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumDenFunctional.html#b28014fb8835c8beb99676a3ce811093">a0</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Override the <a class="el" href="classsc_1_1DenFunctional.html#4725a705d39cdb7f4ba8ffc24115b91a" title="Returns the fraction of Hartee-Fock exchange to be included.">DenFunctional::a0()</a> member, so that a0's in contributing functionals can be added in as well.  <a href="#b28014fb8835c8beb99676a3ce811093"></a><br></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="17270bcdc59c93081dac1b75f9e9a210"></a><!-- doxytag: member="sc::SumDenFunctional::n_" ref="17270bcdc59c93081dac1b75f9e9a210" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>n_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f9c337a4ced6a219a0a8e01f1c623e38"></a><!-- doxytag: member="sc::SumDenFunctional::funcs_" ref="f9c337a4ced6a219a0a8e01f1c623e38" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1DenFunctional.html">DenFunctional</a> &gt; *&nbsp;</td><td class="memItemRight" valign="bottom"><b>funcs_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="123201da7cddcf6e8a966d8d802c7637"></a><!-- doxytag: member="sc::SumDenFunctional::coefs_" ref="123201da7cddcf6e8a966d8d802c7637" args="" -->
double *&nbsp;</td><td class="memItemRight" valign="bottom"><b>coefs_</b></td></tr>

</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="classsc_1_1SumDenFunctional.html" title="The SumDenFunctional computes energies and densities using the a sum of energy density...">SumDenFunctional</a> computes energies and densities using the a sum of energy density functions method. 
<p>
<hr><h2>Constructor &amp; Destructor Documentation</h2>
<a class="anchor" name="ad4f107f4e8bd48847d56534780378a3"></a><!-- doxytag: member="sc::SumDenFunctional::SumDenFunctional" ref="ad4f107f4e8bd48847d56534780378a3" args="(const Ref&lt; KeyVal &gt; &amp;)" -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
        <tr>
          <td class="memname">sc::SumDenFunctional::SumDenFunctional           </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>
This <a class="el" href="classsc_1_1KeyVal.html" title="The KeyVal class is designed to simplify the process of allowing a user to specify...">KeyVal</a> constructor reads the following keywords:. 
<p>
<dl>
<dt><code>funcs</code></dt>
<dd>Specifies an array of <a class="el" href="classsc_1_1DenIntegrator.html" title="An abstract base class for integrating the electron density.">DenIntegrator</a> objects. </dd>
<dt><code>coefs</code></dt>
<dd>Specifies the coefficient of each <a class="el" href="classsc_1_1DenIntegrator.html" title="An abstract base class for integrating the electron density.">DenIntegrator</a> object. </dd>
<dt><code>a0</code></dt>
<dd>Specifies the coefficient of the Hartree-Fock exchange. This is nonzero for hybrid functionals. The default is zero.<p>
</dd>
</dl>
<p>
For example, the B3LYP functional can be specified with the following input: <pre>
      functional&lt;<a class="el" href="classsc_1_1SumDenFunctional.html" title="The SumDenFunctional computes energies and densities using the a sum of energy density...">SumDenFunctional</a>&gt;: (
        a0 = 0.2
        coefs = [ 0.8 0.72 0.19 0.81 ]
        funcs: [
          &lt;<a class="el" href="classsc_1_1SlaterXFunctional.html" title="Implements the Slater exchange functional.">SlaterXFunctional</a>&gt;:()
          &lt;<a class="el" href="classsc_1_1Becke88XFunctional.html" title="Implements Becke&#39;s 1988 exchange functional.">Becke88XFunctional</a>&gt;:()
          &lt;<a class="el" href="classsc_1_1VWN1LCFunctional.html" title="The VWN1LCFunctional computes energies and densities using the VWN1 local correlation...">VWN1LCFunctional</a>&gt;:( rpa = 1 )
          &lt;<a class="el" href="classsc_1_1LYPCFunctional.html" title="Implements the Lee, Yang, and Parr functional.">LYPCFunctional</a>&gt;:()
        ]
      )
      </pre> 
</div>
</div><p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="b28014fb8835c8beb99676a3ce811093"></a><!-- doxytag: member="sc::SumDenFunctional::a0" ref="b28014fb8835c8beb99676a3ce811093" args="() const " -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
        <tr>
          <td class="memname">double sc::SumDenFunctional::a0           </td>
          <td>(</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</td>
          <td> const<code> [virtual]</code></td>
        </tr>
      </table>
</div>
<div class="memdoc">

<p>
Override the <a class="el" href="classsc_1_1DenFunctional.html#4725a705d39cdb7f4ba8ffc24115b91a" title="Returns the fraction of Hartee-Fock exchange to be included.">DenFunctional::a0()</a> member, so that a0's in contributing functionals can be added in as well. 
<p>

<p>Reimplemented from <a class="el" href="classsc_1_1DenFunctional.html#4725a705d39cdb7f4ba8ffc24115b91a">sc::DenFunctional</a>.</p>

</div>
</div><p>
<a class="anchor" name="b94ff40fca2c681d18735af77b9a8887"></a><!-- doxytag: member="sc::SumDenFunctional::save_data_state" ref="b94ff40fca2c681d18735af77b9a8887" args="(StateOut &amp;)" -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
        <tr>
          <td class="memname">void sc::SumDenFunctional::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>

<p>Reimplemented in <a class="el" href="classsc_1_1StdDenFunctional.html#74c2b5f68e264717013031e40bc383a1">sc::StdDenFunctional</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>
<hr>
<address>
<small>

Generated at Wed Oct 14 14:12:14 2009 for <a
href="http://www.mpqc.org">MPQC</a>
2.3.1 using the documentation package <a
href="http://www.doxygen.org">Doxygen</a>
1.5.9.

</small>
</address>
</body>
</html>

Perl :: Catalyst :: PostgreSQL :: RPM Valid HTML 4.01 Transitional