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<hr><h1>sc::DenIntegrator Class Reference</h1>An abstract base class for integrating the electron density.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="integrator_h-source.html">integrator.h</a>></code>
<p>
Inheritance diagram for sc::DenIntegrator<p><center><img src="class_sc__DenIntegrator_inherit_graph.gif" border="0" usemap="#sc::DenIntegrator_inherit_map" alt="Inheritance graph"></center>
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::DenIntegrator:<p><center><img src="class_sc__DenIntegrator_coll_graph.gif" border="0" usemap="#sc::DenIntegrator_coll_map" alt="Collaboration graph"></center>
<map name="sc::DenIntegrator_coll_map">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__DenIntegrator-members.html">List of all members.</a><table border=0 cellpadding=0 cellspacing=0>
<tr><td colspan=2><br><h2>Public Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="a0" doxytag="sc::DenIntegrator::DenIntegrator"></a>
</td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a0">DenIntegrator</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Construct a new <a class="el" href="class_sc__DenIntegrator.html">DenIntegrator</a>.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::DenIntegrator::DenIntegrator"></a>
</td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a1">DenIntegrator</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 a new <a class="el" href="class_sc__DenIntegrator.html">DenIntegrator</a> given the <a class="el" href="class_sc__KeyVal.html">KeyVal</a> input.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::DenIntegrator::DenIntegrator"></a>
</td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a2">DenIntegrator</a> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td> </td><td><font size=-1><em>Construct a new <a class="el" href="class_sc__DenIntegrator.html">DenIntegrator</a> given the <a class="el" href="class_sc__StateIn.html">StateIn</a> data.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::DenIntegrator::~DenIntegrator"></a>
</td><td valign=bottom><b>~DenIntegrator</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a4">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="#a4">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::DenIntegrator::wavefunction"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__Wavefunction.html">Wavefunction</a>> </td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a5">wavefunction</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the wavefunction used for the integration.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::DenIntegrator::value"></a>
double </td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a6">value</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the result of the integration.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::DenIntegrator::set_accuracy"></a>
void </td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a7">set_accuracy</a> (double a)</td></tr>
<tr><td> </td><td><font size=-1><em>Sets the accuracy to use in the integration.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::DenIntegrator::get_accuracy"></a>
double </td><td valign=bottom><b>get_accuracy</b> (void)</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a9">set_compute_potential_integrals</a> (int)</td></tr>
<tr><td> </td><td><font size=-1><em>Call with non zero if the potential integrals are to be computed.</em> <a href="#a9">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>const double* </td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a10">alpha_vmat</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the alpha potential integrals.</em> <a href="#a10">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>const double* </td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a11">beta_vmat</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the beta potential integrals.</em> <a href="#a11">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual void </td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a12">init</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Wavefunction.html">Wavefunction</a> > &)</td></tr>
<tr><td> </td><td><font size=-1><em>Called before integrate.</em> <a href="#a12">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::DenIntegrator::done"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a13">done</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Must be called between calls to init.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual void </td><td valign=bottom><a class="el" href="class_sc__DenIntegrator.html#a14">integrate</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__DenFunctional.html">DenFunctional</a> > &, const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &densa=0, const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &densb=0, double *nuclear_grad=0)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Performs the integration of the given functional using the given alpha and beta density matrices.</em> <a href="#a14">More...</a><em></em></font><br><br></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::DenIntegrator::init_integration"></a>
void </td><td valign=bottom><b>init_integration</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__DenFunctional.html">DenFunctional</a> > &func, const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &densa, const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &densb, double *nuclear_gradient)</td></tr>
<tr><td nowrap align=right valign=top><a name="b1" doxytag="sc::DenIntegrator::done_integration"></a>
void </td><td valign=bottom><b>done_integration</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b2" doxytag="sc::DenIntegrator::init_object"></a>
void </td><td valign=bottom><b>init_object</b> ()</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::DenIntegrator::wfn_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__Wavefunction.html">Wavefunction</a>> </td><td valign=bottom><b>wfn_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::DenIntegrator::extent_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><ShellExtent> </td><td valign=bottom><b>extent_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::DenIntegrator::threadgrp_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__ThreadGrp.html">ThreadGrp</a>> </td><td valign=bottom><b>threadgrp_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::DenIntegrator::messagegrp_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__MessageGrp.html">MessageGrp</a>> </td><td valign=bottom><b>messagegrp_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::DenIntegrator::value_"></a>
double </td><td valign=bottom><b>value_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::DenIntegrator::accuracy_"></a>
double </td><td valign=bottom><b>accuracy_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::DenIntegrator::alpha_vmat_"></a>
double* </td><td valign=bottom><b>alpha_vmat_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n7" doxytag="sc::DenIntegrator::beta_vmat_"></a>
double* </td><td valign=bottom><b>beta_vmat_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n8" doxytag="sc::DenIntegrator::alpha_dmat_"></a>
double* </td><td valign=bottom><b>alpha_dmat_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n9" doxytag="sc::DenIntegrator::beta_dmat_"></a>
double* </td><td valign=bottom><b>beta_dmat_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n10" doxytag="sc::DenIntegrator::dmat_bound_"></a>
double* </td><td valign=bottom><b>dmat_bound_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n11" doxytag="sc::DenIntegrator::spin_polarized_"></a>
int </td><td valign=bottom><b>spin_polarized_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n12" doxytag="sc::DenIntegrator::need_density_"></a>
int </td><td valign=bottom><b>need_density_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n13" doxytag="sc::DenIntegrator::density_"></a>
double </td><td valign=bottom><b>density_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n14" doxytag="sc::DenIntegrator::nbasis_"></a>
int </td><td valign=bottom><b>nbasis_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n15" doxytag="sc::DenIntegrator::nshell_"></a>
int </td><td valign=bottom><b>nshell_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n16" doxytag="sc::DenIntegrator::natom_"></a>
int </td><td valign=bottom><b>natom_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n17" doxytag="sc::DenIntegrator::compute_potential_integrals_"></a>
int </td><td valign=bottom><b>compute_potential_integrals_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n18" doxytag="sc::DenIntegrator::linear_scaling_"></a>
int </td><td valign=bottom><b>linear_scaling_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n19" doxytag="sc::DenIntegrator::use_dmat_bound_"></a>
int </td><td valign=bottom><b>use_dmat_bound_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
An abstract base class for integrating the electron density.
<p>
<hr><h2>Member Function Documentation</h2>
<a name="a10" doxytag="sc::DenIntegrator::alpha_vmat"></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>
const double * sc::DenIntegrator::alpha_vmat (
</b></td>
<td valign="bottom"><b>
) const<code> [inline]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Returns the alpha potential integrals.
<p>
Stored as the lower triangular, row-major format. </td>
</tr>
</table>
<a name="a11" doxytag="sc::DenIntegrator::beta_vmat"></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>
const double * sc::DenIntegrator::beta_vmat (
</b></td>
<td valign="bottom"><b>
) const<code> [inline]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Returns the beta potential integrals.
<p>
Stored as the lower triangular, row-major format. </td>
</tr>
</table>
<a name="a12" doxytag="sc::DenIntegrator::init"></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::DenIntegrator::init (
</b></td>
<td valign="bottom"><b>
const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Wavefunction.html">Wavefunction</a> > & )<code> [virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Called before integrate.
<p>
Does not need to be called again unless the geometry changes or done is called. </td>
</tr>
</table>
<a name="a14" doxytag="sc::DenIntegrator::integrate"></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::DenIntegrator::integrate (
</b></td>
<td valign="bottom"><b>
const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__DenFunctional.html">DenFunctional</a> > &,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> & <em>densa</em> = 0,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> & <em>densb</em> = 0,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double * <em>nuclear_gradient</em> = 0 )<code> [pure virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<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>
Reimplemented in <a class="el" href="class_sc__RadialAngularIntegrator.html#a5">sc::RadialAngularIntegrator</a>. </td>
</tr>
</table>
<a name="a4" doxytag="sc::DenIntegrator::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::DenIntegrator::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__SavableState.html#a5">sc::SavableState</a>.
<p>
Reimplemented in <a class="el" href="class_sc__RadialAngularIntegrator.html#a4">sc::RadialAngularIntegrator</a>. </td>
</tr>
</table>
<a name="a9" doxytag="sc::DenIntegrator::set_compute_potential_integrals"></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::DenIntegrator::set_compute_potential_integrals (
</b></td>
<td valign="bottom"><b>
int )
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Call with non zero if the potential integrals are to be computed.
<p>
They can be returned with the vmat() member. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="integrator_h-source.html">integrator.h</a></ul>
<hr>
<address>
<small>
Generated at Mon Oct 14 14:16:50 2002 for <a
href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a>
2.1.2 using the documentation package <a
href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a>
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</address>
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