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<hr><h1>sc::TwoBodyInt Class Reference</h1>This is an abstract base type for classes that compute integrals involving two electrons.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="tbint_h-source.html">tbint.h</a>></code>
<p>
Inheritance diagram for sc::TwoBodyInt<p><center><img src="class_sc__TwoBodyInt_inherit_graph.gif" border="0" usemap="#sc::TwoBodyInt_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::TwoBodyInt:<p><center><img src="class_sc__TwoBodyInt_coll_graph.gif" border="0" usemap="#sc::TwoBodyInt_coll_map" alt="Collaboration graph"></center>
<map name="sc::TwoBodyInt_coll_map">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__TwoBodyInt-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::TwoBodyInt::~TwoBodyInt"></a>
virtual </td><td valign=bottom><b>~TwoBodyInt</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::TwoBodyInt::nbasis"></a>
int </td><td valign=bottom><a class="el" href="class_sc__TwoBodyInt.html#a1">nbasis</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of basis functions on center one.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::TwoBodyInt::nshell"></a>
int </td><td valign=bottom><a class="el" href="class_sc__TwoBodyInt.html#a6">nshell</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the number of shells on center one.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::TwoBodyInt::basis"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><a class="el" href="class_sc__TwoBodyInt.html#a11">basis</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return the basis set on center one.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a16" doxytag="sc::TwoBodyInt::buffer"></a>
const double* </td><td valign=bottom><a class="el" href="class_sc__TwoBodyInt.html#a16">buffer</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>The computed shell integrals will be put in the buffer returned by this member.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a17" doxytag="sc::TwoBodyInt::compute_shell"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__TwoBodyInt.html#a17">compute_shell</a> (int, int, int, int)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Given for shell indices, this will cause the integral buffer to be filled in.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual int </td><td valign=bottom><a class="el" href="class_sc__TwoBodyInt.html#a18">log2_shell_bound</a> (int=-1, int=-1, int=-1, int=-1)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Return log base 2 of the maximum magnitude of any integral in a shell block.</em> <a href="#a18">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a21" doxytag="sc::TwoBodyInt::set_integral_storage"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__TwoBodyInt.html#a21">set_integral_storage</a> (size_t storage)</td></tr>
<tr><td> </td><td><font size=-1><em>This storage is used to cache computed integrals.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a22" doxytag="sc::TwoBodyInt::integral"></a>
<a class="el" href="class_sc__Integral.html">Integral</a>* </td><td valign=bottom><a class="el" href="class_sc__TwoBodyInt.html#a22">integral</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return the integral factory that was used to create this object.</em></font><br><br></td></tr>
<tr><td colspan="2"><div class="groupHeader"></div></td></tr>
<tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::TwoBodyInt::nbasis1"></a>
int </td><td valign=bottom><b>nbasis1</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::TwoBodyInt::nbasis2"></a>
int </td><td valign=bottom><b>nbasis2</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::TwoBodyInt::nbasis3"></a>
int </td><td valign=bottom><b>nbasis3</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::TwoBodyInt::nbasis4"></a>
int </td><td valign=bottom><b>nbasis4</b> () const</td></tr>
<tr><td colspan="2"><div class="groupHeader"></div></td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::TwoBodyInt::nshell1"></a>
int </td><td valign=bottom><b>nshell1</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::TwoBodyInt::nshell2"></a>
int </td><td valign=bottom><b>nshell2</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::TwoBodyInt::nshell3"></a>
int </td><td valign=bottom><b>nshell3</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::TwoBodyInt::nshell4"></a>
int </td><td valign=bottom><b>nshell4</b> () const</td></tr>
<tr><td colspan="2"><div class="groupHeader"></div></td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::TwoBodyInt::basis1"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>basis1</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::TwoBodyInt::basis2"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>basis2</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::TwoBodyInt::basis3"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>basis3</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a15" doxytag="sc::TwoBodyInt::basis4"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>basis4</b> ()</td></tr>
<tr><td colspan="2"><div class="groupHeader"></div></td></tr>
<tr><td nowrap align=right valign=top>int </td><td valign=bottom><a class="el" href="class_sc__TwoBodyInt.html#a19">redundant</a> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a20" doxytag="sc::TwoBodyInt::set_redundant"></a>
void </td><td valign=bottom><b>set_redundant</b> (int i)</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::TwoBodyInt::TwoBodyInt"></a>
</td><td valign=bottom><b>TwoBodyInt</b> (<a class="el" href="class_sc__Integral.html">Integral</a> *integral, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &bs1, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &bs2, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &bs3, const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> > &bs4)</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::TwoBodyInt::integral_"></a>
<a class="el" href="class_sc__Integral.html">Integral</a>* </td><td valign=bottom><b>integral_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::TwoBodyInt::bs1_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs1_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::TwoBodyInt::bs2_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs2_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::TwoBodyInt::bs3_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs3_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::TwoBodyInt::bs4_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><b>bs4_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::TwoBodyInt::buffer_"></a>
double* </td><td valign=bottom><b>buffer_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::TwoBodyInt::redundant_"></a>
int </td><td valign=bottom><b>redundant_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
This is an abstract base type for classes that compute integrals involving two electrons.
<p>
<hr><h2>Member Function Documentation</h2>
<a name="a18" doxytag="sc::TwoBodyInt::log2_shell_bound"></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>
int sc::TwoBodyInt::log2_shell_bound (
</b></td>
<td valign="bottom"><b>
int = -1,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int = -1,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int = -1,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int = -1 )<code> [pure virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Return log base 2 of the maximum magnitude of any integral in a shell block.
<p>
An index of -1 for any argument indicates any shell.
<p>
Reimplemented in <a class="el" href="class_sc__TwoBodyIntV3.html#a2">sc::TwoBodyIntV3</a>. </td>
</tr>
</table>
<a name="a19" doxytag="sc::TwoBodyInt::redundant"></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>
int sc::TwoBodyInt::redundant (
</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>
The default is true. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="tbint_h-source.html">tbint.h</a></ul>
<hr>
<address>
<small>
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href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a>
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