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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1RadialAngularIntegrator.html">RadialAngularIntegrator</a>
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<h1>sc::RadialAngularIntegrator Class Reference</h1><!-- doxytag: class="sc::RadialAngularIntegrator" --><!-- doxytag: inherits="sc::DenIntegrator" -->An implementation of an integrator using any combination of a <a class="el" href="classsc_1_1RadialIntegrator.html" title="An abstract base class for radial integrators.">RadialIntegrator</a> and an <a class="el" href="classsc_1_1AngularIntegrator.html" title="An abstract base class for angular integrators.">AngularIntegrator</a>.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="integrator_8h_source.html">integrator.h</a>></code>
<p>
<div class="dynheader">
Inheritance diagram for sc::RadialAngularIntegrator:</div>
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<p><center><img src="classsc_1_1RadialAngularIntegrator.png" usemap="#sc::RadialAngularIntegrator_map" border="0" alt=""></center>
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<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,165,80">
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<p>
<a href="classsc_1_1RadialAngularIntegrator-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"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1RadialAngularIntegrator.html#ff6a6404d5903d17aea373d80f18ae38">RadialAngularIntegrator</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Construct a <a class="el" href="classsc_1_1RadialAngularIntegrator.html" title="An implementation of an integrator using any combination of a RadialIntegrator and...">RadialAngularIntegrator</a> from <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> input. <a href="#ff6a6404d5903d17aea373d80f18ae38"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="31bef339917c9168294b1d31fa7bd060"></a><!-- doxytag: member="sc::RadialAngularIntegrator::RadialAngularIntegrator" ref="31bef339917c9168294b1d31fa7bd060" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>RadialAngularIntegrator</b> (<a class="el" href="classsc_1_1StateIn.html">StateIn</a> &)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1RadialAngularIntegrator.html#f7c66061caddf075565161192dc6b65d">save_data_state</a> (<a class="el" href="classsc_1_1StateOut.html">StateOut</a> &)</td></tr>
<tr><td class="mdescLeft"> </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="#f7c66061caddf075565161192dc6b65d"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1RadialAngularIntegrator.html#97976aa9f0d3be0f7bb382aa25838fd7">integrate</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1DenFunctional.html">DenFunctional</a> > &, const <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> &densa=0, const <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> &densb=0, double *nuclear_gradient=0)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Performs the integration of the given functional using the given alpha and beta density matrices. <a href="#97976aa9f0d3be0f7bb382aa25838fd7"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0dc6fd9fb58c51dfe16754aab7fe8904"></a><!-- doxytag: member="sc::RadialAngularIntegrator::print" ref="0dc6fd9fb58c51dfe16754aab7fe8904" args="(std::ostream &=ExEnv::out0()) const " -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1RadialAngularIntegrator.html#0dc6fd9fb58c51dfe16754aab7fe8904">print</a> (std::ostream &=ExEnv::out0()) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Print the object. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a6976a375bf3846360b22760ff9a8a55"></a><!-- doxytag: member="sc::RadialAngularIntegrator::get_angular_grid" ref="a6976a375bf3846360b22760ff9a8a55" args="(double radius, double atomic_radius, int charge, int deriv_order)" -->
<a class="el" href="classsc_1_1AngularIntegrator.html">AngularIntegrator</a> * </td><td class="memItemRight" valign="bottom"><b>get_angular_grid</b> (double radius, double atomic_radius, int charge, int deriv_order)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0134d29799576cd3251e563fb934cb95"></a><!-- doxytag: member="sc::RadialAngularIntegrator::get_radial_grid" ref="0134d29799576cd3251e563fb934cb95" args="(int charge, int deriv_order)" -->
<a class="el" href="classsc_1_1RadialIntegrator.html">RadialIntegrator</a> * </td><td class="memItemRight" valign="bottom"><b>get_radial_grid</b> (int charge, int deriv_order)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="180294f34a2d538b36aec4a1cad7b326"></a><!-- doxytag: member="sc::RadialAngularIntegrator::init_default_grids" ref="180294f34a2d538b36aec4a1cad7b326" args="(void)" -->
void </td><td class="memItemRight" valign="bottom"><b>init_default_grids</b> (void)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="010169ce4c115c94b6593469ac37c9e5"></a><!-- doxytag: member="sc::RadialAngularIntegrator::angular_grid_offset" ref="010169ce4c115c94b6593469ac37c9e5" args="(int i)" -->
int </td><td class="memItemRight" valign="bottom"><b>angular_grid_offset</b> (int i)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c2aa4d09e03e03bf49f325bea499a4c7"></a><!-- doxytag: member="sc::RadialAngularIntegrator::set_grids" ref="c2aa4d09e03e03bf49f325bea499a4c7" args="(void)" -->
void </td><td class="memItemRight" valign="bottom"><b>set_grids</b> (void)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="40e1330cfcf4327cc1f75f16884ce7b7"></a><!-- doxytag: member="sc::RadialAngularIntegrator::get_atomic_row" ref="40e1330cfcf4327cc1f75f16884ce7b7" args="(int i)" -->
int </td><td class="memItemRight" valign="bottom"><b>get_atomic_row</b> (int i)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="7e31e6042fa1f8cfdb56a4e4010df98f"></a><!-- doxytag: member="sc::RadialAngularIntegrator::init_parameters" ref="7e31e6042fa1f8cfdb56a4e4010df98f" args="(void)" -->
void </td><td class="memItemRight" valign="bottom"><b>init_parameters</b> (void)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4f8d4be5843db7682b0c8feb09eb4421"></a><!-- doxytag: member="sc::RadialAngularIntegrator::init_parameters" ref="4f8d4be5843db7682b0c8feb09eb4421" args="(const Ref< KeyVal > &keyval)" -->
void </td><td class="memItemRight" valign="bottom"><b>init_parameters</b> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > &keyval)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a7fe82b799bed63009a3d98f120ed11c"></a><!-- doxytag: member="sc::RadialAngularIntegrator::init_pruning_coefficients" ref="a7fe82b799bed63009a3d98f120ed11c" args="(const Ref< KeyVal > &keyval)" -->
void </td><td class="memItemRight" valign="bottom"><b>init_pruning_coefficients</b> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > &keyval)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="2e154c41ff1415ee6942ae6f8917aeaf"></a><!-- doxytag: member="sc::RadialAngularIntegrator::init_pruning_coefficients" ref="2e154c41ff1415ee6942ae6f8917aeaf" args="(void)" -->
void </td><td class="memItemRight" valign="bottom"><b>init_pruning_coefficients</b> (void)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e385bae91c0cc960c22f98fa2eb0afe8"></a><!-- doxytag: member="sc::RadialAngularIntegrator::init_alpha_coefficients" ref="e385bae91c0cc960c22f98fa2eb0afe8" args="(void)" -->
void </td><td class="memItemRight" valign="bottom"><b>init_alpha_coefficients</b> (void)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="be696be8997bd64c4c92a17a83e4f459"></a><!-- doxytag: member="sc::RadialAngularIntegrator::select_dynamic_grid" ref="be696be8997bd64c4c92a17a83e4f459" args="(void)" -->
int </td><td class="memItemRight" valign="bottom"><b>select_dynamic_grid</b> (void)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="40ca20b0be4d64e2b12e06324a90d884"></a><!-- doxytag: member="sc::RadialAngularIntegrator::weight" ref="40ca20b0be4d64e2b12e06324a90d884" args="()" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1IntegrationWeight.html">IntegrationWeight</a> > </td><td class="memItemRight" valign="bottom"><b>weight</b> ()</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="35a863b4a438168a3bec29feb7571a0d"></a><!-- doxytag: member="sc::RadialAngularIntegrator::weight_" ref="35a863b4a438168a3bec29feb7571a0d" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1IntegrationWeight.html">IntegrationWeight</a> > </td><td class="memItemRight" valign="bottom"><b>weight_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a62f9a7fd03d4c2c4c3de4fea351ee8a"></a><!-- doxytag: member="sc::RadialAngularIntegrator::radial_user_" ref="a62f9a7fd03d4c2c4c3de4fea351ee8a" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1RadialIntegrator.html">RadialIntegrator</a> > </td><td class="memItemRight" valign="bottom"><b>radial_user_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ccbf6f3e8fd1d50771c83f3a4ce0dc41"></a><!-- doxytag: member="sc::RadialAngularIntegrator::angular_user_" ref="ccbf6f3e8fd1d50771c83f3a4ce0dc41" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1AngularIntegrator.html">AngularIntegrator</a> > </td><td class="memItemRight" valign="bottom"><b>angular_user_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="089c23093f9a62a0ba63c74a0735e5db"></a><!-- doxytag: member="sc::RadialAngularIntegrator::angular_grid_" ref="089c23093f9a62a0ba63c74a0735e5db" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1AngularIntegrator.html">AngularIntegrator</a> > *** </td><td class="memItemRight" valign="bottom"><b>angular_grid_</b></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="08f0b8c2e8ae7fd9bc2577ef8c87c6d1"></a><!-- doxytag: member="sc::RadialAngularIntegrator::radial_grid_" ref="08f0b8c2e8ae7fd9bc2577ef8c87c6d1" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1RadialIntegrator.html">RadialIntegrator</a> > ** </td><td class="memItemRight" valign="bottom"><b>radial_grid_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
An implementation of an integrator using any combination of a <a class="el" href="classsc_1_1RadialIntegrator.html" title="An abstract base class for radial integrators.">RadialIntegrator</a> and an <a class="el" href="classsc_1_1AngularIntegrator.html" title="An abstract base class for angular integrators.">AngularIntegrator</a>.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" name="ff6a6404d5903d17aea373d80f18ae38"></a><!-- doxytag: member="sc::RadialAngularIntegrator::RadialAngularIntegrator" ref="ff6a6404d5903d17aea373d80f18ae38" args="(const Ref< KeyVal > &)" -->
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<td class="memname">sc::RadialAngularIntegrator::RadialAngularIntegrator </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > & </td>
<td class="paramname"> </td>
<td> ) </td>
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<p>
Construct a <a class="el" href="classsc_1_1RadialAngularIntegrator.html" title="An implementation of an integrator using any combination of a RadialIntegrator and...">RadialAngularIntegrator</a> from <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> input.
<p>
The accepted keyword are listed below. The most important keyword is <code>grid</code>. The <code>dynamic</code> and <code>prune_grid</code> options may be of occassional interest. <dl>
<dt><code>grid</code></dt>
<dd>Specifies the fineness of the grid. Possible values are <code>xcoarse</code>, <code>coarse</code>, <code>medium</code>, <code>fine</code>, <code>xfine</code>, and <code>ultrafine</code>, in order of increasing accuracy and cost. The default is <code>fine</code>.<p>
</dd>
<dt><code>dynamic</code></dt>
<dd>This gives a boolean value that, if true, will cause the grids to start out coarse, and approach the requested <code>grid</code> value as more accuracy is required, when the calculation is close to convergence. The default is true.<p>
</dd>
<dt><code>prune_grid</code></dt>
<dd>This gives a boolean value that, if true, will cause more course angular grids to be used near nuclei. The default is true. When this is true, further control over pruning can be obtained with the <code>angular_points</code> and <code>alpha_coeffs</code> keywords.<p>
</dd>
<dt><code>radial</code></dt>
<dd>Specifies the <a class="el" href="classsc_1_1RadialIntegrator.html" title="An abstract base class for radial integrators.">RadialIntegrator</a> object. If this is given, then specifying the <code>grid</code> and <code>dynamic</code> keywords will not affect the radial grid. The default is controlled by other options, but is always one of several <a class="el" href="classsc_1_1EulerMaclaurinRadialIntegrator.html" title="An implementation of a radial integrator using the Euler-Maclaurin weights and grid...">EulerMaclaurinRadialIntegrator</a> objects.<p>
</dd>
<dt><code>angular</code></dt>
<dd>Specifies the <a class="el" href="classsc_1_1AngularIntegrator.html" title="An abstract base class for angular integrators.">AngularIntegrator</a> object. If this is given, then specifying the <code>grid</code>, <code>prune_grid</code>, and <code>dynamic</code> keywords will not affect the angular grid. The default is controlled by other options, but is always one of several <a class="el" href="classsc_1_1LebedevLaikovIntegrator.html" title="An implementation of a Lebedev angular integrator.">LebedevLaikovIntegrator</a> objects.<p>
</dd>
<dt><code>weight</code></dt>
<dd>Specifies the <a class="el" href="classsc_1_1IntegrationWeight.html" title="An abstract base class for computing grid weights.">IntegrationWeight</a> object. The default is <a class="el" href="classsc_1_1BeckeIntegrationWeight.html" title="Implements Becke's integration weight scheme.">BeckeIntegrationWeight</a>.<p>
</dd>
</dl>
</div>
</div><p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="97976aa9f0d3be0f7bb382aa25838fd7"></a><!-- doxytag: member="sc::RadialAngularIntegrator::integrate" ref="97976aa9f0d3be0f7bb382aa25838fd7" args="(const Ref< DenFunctional > &, const RefSymmSCMatrix &densa=0, const RefSymmSCMatrix &densb=0, double *nuclear_gradient=0)" -->
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<td class="memname">void sc::RadialAngularIntegrator::integrate </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1DenFunctional.html">DenFunctional</a> > & </td>
<td class="paramname">, </td>
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<td class="paramkey"></td>
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<td class="paramtype">const <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> & </td>
<td class="paramname"> <em>densa</em> = <code>0</code>, </td>
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<td class="paramkey"></td>
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<td class="paramtype">const <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> & </td>
<td class="paramname"> <em>densb</em> = <code>0</code>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">double * </td>
<td class="paramname"> <em>nuclear_grad</em> = <code>0</code></td><td> </td>
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<td></td>
<td>)</td>
<td></td><td></td><td><code> [virtual]</code></td>
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<p>
Performs the integration of the given functional using the given alpha and beta density matrices.
<p>
The nuclear derivative contribution is placed in nuclear_grad, if it is non-null.
<p>Implements <a class="el" href="classsc_1_1DenIntegrator.html#24279f7a67f5086c31dc5921ee15c966">sc::DenIntegrator</a>.</p>
</div>
</div><p>
<a class="anchor" name="f7c66061caddf075565161192dc6b65d"></a><!-- doxytag: member="sc::RadialAngularIntegrator::save_data_state" ref="f7c66061caddf075565161192dc6b65d" args="(StateOut &)" -->
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<td class="memname">void sc::RadialAngularIntegrator::save_data_state </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classsc_1_1StateOut.html">StateOut</a> & </td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
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<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_1DenIntegrator.html#02a397ea3ff34254cc2711d9b6af1e7e">sc::DenIntegrator</a>.</p>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="integrator_8h_source.html">integrator.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>
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