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<div class="navpath"><b>sc</b>::<a class="el" href="structsc_1_1PointInputData.html">PointInputData</a>
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<h1>sc::PointInputData Struct Reference</h1><!-- doxytag: class="sc::PointInputData" -->Contains data needed at each point by a <a class="el" href="classsc_1_1DenFunctional.html" title="An abstract base class for density functionals.">DenFunctional</a>.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="functional_8h_source.html">functional.h</a>></code>
<p>
<p>
<a href="structsc_1_1PointInputData-members.html">List of all members.</a><table border="0" cellpadding="0" cellspacing="0">
<tr><td></td></tr>
<tr><td colspan="2"><br><h2>Classes</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">struct </td><td class="memItemRight" valign="bottom"><b>SpinData</b></td></tr>
<tr><td colspan="2"><br><h2>Public Types</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">enum </td><td class="memItemRight" valign="bottom">{ <b>X</b> = BatchElectronDensity::X,
<b>Y</b> = BatchElectronDensity::Y,
<b>Z</b> = BatchElectronDensity::Z
}</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">enum </td><td class="memItemRight" valign="bottom">{ <br>
<b>XX</b> = BatchElectronDensity::XX,
<b>YX</b> = BatchElectronDensity::YX,
<b>YY</b> = BatchElectronDensity::YY,
<b>ZX</b> = BatchElectronDensity::ZX,
<br>
<b>ZY</b> = BatchElectronDensity::ZY,
<b>ZZ</b> = BatchElectronDensity::ZZ
<br>
}</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="0945d57ad24272178aa5258bedb11e3a"></a><!-- doxytag: member="sc::PointInputData::compute_derived" ref="0945d57ad24272178aa5258bedb11e3a" args="(int spin_polarized, int need_gradient, int need_hessian)" -->
void </td><td class="memItemRight" valign="bottom"><b>compute_derived</b> (int spin_polarized, int need_gradient, int need_hessian)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="2088009ab3034b49821ae753b89e77b9"></a><!-- doxytag: member="sc::PointInputData::PointInputData" ref="2088009ab3034b49821ae753b89e77b9" args="(const SCVector3 &r_)" -->
</td><td class="memItemRight" valign="bottom"><b>PointInputData</b> (const SCVector3 &r_)</td></tr>
<tr><td colspan="2"><br><h2>Public Attributes</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4b84f98a7606fb086201738697b5b4a4"></a><!-- doxytag: member="sc::PointInputData::a" ref="4b84f98a7606fb086201738697b5b4a4" args="" -->
SpinData </td><td class="memItemRight" valign="bottom"><b>a</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="995fa5fe0527a6ddeaf6d21b58aa2f4f"></a><!-- doxytag: member="sc::PointInputData::b" ref="995fa5fe0527a6ddeaf6d21b58aa2f4f" args="" -->
SpinData </td><td class="memItemRight" valign="bottom"><b>b</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="34170013ceaed9a4e1aaa22d8ea1f7eb"></a><!-- doxytag: member="sc::PointInputData::gamma_ab" ref="34170013ceaed9a4e1aaa22d8ea1f7eb" args="" -->
double </td><td class="memItemRight" valign="bottom"><b>gamma_ab</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="236bd716164075bd980e07323cd13d77"></a><!-- doxytag: member="sc::PointInputData::r" ref="236bd716164075bd980e07323cd13d77" args="" -->
const SCVector3 & </td><td class="memItemRight" valign="bottom"><b>r</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
Contains data needed at each point by a <a class="el" href="classsc_1_1DenFunctional.html" title="An abstract base class for density functionals.">DenFunctional</a>.
<p>
<hr>The documentation for this struct was generated from the following file:<ul>
<li><a class="el" href="functional_8h_source.html">functional.h</a></ul>
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Generated at Wed Oct 14 14:12:14 2009 for <a
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2010.0
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i586
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contrib-release
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files
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