<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<html><head><meta name="robots" content="noindex">
<meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1">
<title>sc::DenFunctional class Reference</title>
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body bgcolor="#ffffff">
<!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:16:49 2002 -->
<center>
<a class="qindex" href="index.html">Main Page</a> <a class="qindex" href="hierarchy.html">Class Hierarchy</a> <a class="qindex" href="annotated.html">Compound List</a> <a class="qindex" href="files.html">File List</a> <a class="qindex" href="functions.html">Compound Members</a> <a class="qindex" href="pages.html">Related Pages</a> </center>
<hr><h1>sc::DenFunctional Class Reference</h1>An abstract base class for density functionals.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="functional_h-source.html">functional.h</a>></code>
<p>
Inheritance diagram for sc::DenFunctional<p><center><img src="class_sc__DenFunctional_inherit_graph.gif" border="0" usemap="#sc::DenFunctional_inherit_map" alt="Inheritance graph"></center>
<map name="sc::DenFunctional_inherit_map">
<area href="class_sc__Becke88XFunctional.html" shape="rect" coords="335,3,479,22">
<area href="class_sc__G96XFunctional.html" shape="rect" coords="347,46,467,65">
<area href="class_sc__LSDACFunctional.html" shape="rect" coords="342,89,473,107">
<area href="class_sc__LYPCFunctional.html" shape="rect" coords="346,131,469,150">
<area href="class_sc__mPW91XFunctional.html" shape="rect" coords="337,174,478,193">
<area href="class_sc__NElFunctional.html" shape="rect" coords="353,217,462,235">
<area href="class_sc__P86CFunctional.html" shape="rect" coords="349,302,466,321">
<area href="class_sc__PBECFunctional.html" shape="rect" coords="346,345,469,363">
<area href="class_sc__PBEXFunctional.html" shape="rect" coords="346,387,469,406">
<area href="class_sc__PW86XFunctional.html" shape="rect" coords="342,430,473,449">
<area href="class_sc__PW91CFunctional.html" shape="rect" coords="342,473,473,491">
<area href="class_sc__PW91XFunctional.html" shape="rect" coords="342,515,473,534">
<area href="class_sc__SlaterXFunctional.html" shape="rect" coords="343,558,471,577">
<area href="class_sc__SumDenFunctional.html" shape="rect" coords="339,601,475,619">
<area href="class_sc__XalphaFunctional.html" shape="rect" coords="345,643,470,662">
<area href="class_sc__SavableState.html" shape="rect" coords="25,323,126,342">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::DenFunctional:<p><center><img src="class_sc__DenFunctional_coll_graph.gif" border="0" usemap="#sc::DenFunctional_coll_map" alt="Collaboration graph"></center>
<map name="sc::DenFunctional_coll_map">
<area href="class_sc__SavableState.html" shape="rect" coords="21,214,122,233">
<area href="class_sc__DescribedClass.html" shape="rect" coords="14,147,129,166">
<area href="class_sc__RefCount.html" shape="rect" coords="30,81,113,99">
<area href="class_sc__Identity.html" shape="rect" coords="35,14,107,33">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__DenFunctional-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::DenFunctional::DenFunctional"></a>
</td><td valign=bottom><b>DenFunctional</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::DenFunctional::DenFunctional"></a>
</td><td valign=bottom><b>DenFunctional</b> (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 nowrap align=right valign=top><a name="a2" doxytag="sc::DenFunctional::DenFunctional"></a>
</td><td valign=bottom><b>DenFunctional</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::DenFunctional::~DenFunctional"></a>
</td><td valign=bottom><b>~DenFunctional</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__DenFunctional.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::DenFunctional::set_spin_polarized"></a>
virtual void </td><td valign=bottom><b>set_spin_polarized</b> (int i)</td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::DenFunctional::set_compute_potential"></a>
virtual void </td><td valign=bottom><b>set_compute_potential</b> (int i)</td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::DenFunctional::need_density_gradient"></a>
virtual int </td><td valign=bottom><b>need_density_gradient</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::DenFunctional::need_density_hessian"></a>
virtual int </td><td valign=bottom><b>need_density_hessian</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::DenFunctional::point"></a>
virtual void </td><td valign=bottom><b>point</b> (const <a class="el" href="struct_sc__PointInputData.html">PointInputData</a> &, <a class="el" href="struct_sc__PointOutputData.html">PointOutputData</a> &)=0</td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::DenFunctional::gradient"></a>
void </td><td valign=bottom><b>gradient</b> (const <a class="el" href="struct_sc__PointInputData.html">PointInputData</a> &, <a class="el" href="struct_sc__PointOutputData.html">PointOutputData</a> &, double *gradient, int acenter, <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> *basis, const double *dmat_a, const double *dmat_b, int ncontrib_, const int *contrib_, int ncontrib_bf_, const int *contrib_bf_, const double *bs_values, const double *bsg_values, const double *bsh_values)</td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::DenFunctional::a0"></a>
double </td><td valign=bottom><b>a0</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::DenFunctional::fd_point"></a>
void </td><td valign=bottom><b>fd_point</b> (const <a class="el" href="struct_sc__PointInputData.html">PointInputData</a> &, <a class="el" href="struct_sc__PointOutputData.html">PointOutputData</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::DenFunctional::test"></a>
int </td><td valign=bottom><b>test</b> (const <a class="el" href="struct_sc__PointInputData.html">PointInputData</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::DenFunctional::test"></a>
int </td><td valign=bottom><b>test</b> ()</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::DenFunctional::do_fd_point"></a>
void </td><td valign=bottom><b>do_fd_point</b> (<a class="el" href="struct_sc__PointInputData.html">PointInputData</a> &id, double &in, double &out, double lower_bound, double upper_bound)</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::DenFunctional::spin_polarized_"></a>
int </td><td valign=bottom><b>spin_polarized_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::DenFunctional::compute_potential_"></a>
int </td><td valign=bottom><b>compute_potential_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::DenFunctional::a0_"></a>
double </td><td valign=bottom><b>a0_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
An abstract base class for density functionals.
<p>
<hr><h2>Member Function Documentation</h2>
<a name="a4" doxytag="sc::DenFunctional::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::DenFunctional::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__NElFunctional.html#a4">sc::NElFunctional</a>, <a class="el" href="class_sc__SumDenFunctional.html#a4">sc::SumDenFunctional</a>, <a class="el" href="class_sc__StdDenFunctional.html#a4">sc::StdDenFunctional</a>, <a class="el" href="class_sc__LSDACFunctional.html#a4">sc::LSDACFunctional</a>, <a class="el" href="class_sc__PBECFunctional.html#a4">sc::PBECFunctional</a>, <a class="el" href="class_sc__PW91CFunctional.html#a4">sc::PW91CFunctional</a>, <a class="el" href="class_sc__P86CFunctional.html#a4">sc::P86CFunctional</a>, <a class="el" href="class_sc__SlaterXFunctional.html#a4">sc::SlaterXFunctional</a>, <a class="el" href="class_sc__VWNLCFunctional.html#a4">sc::VWNLCFunctional</a>, <a class="el" href="class_sc__VWN1LCFunctional.html#a5">sc::VWN1LCFunctional</a>, <a class="el" href="class_sc__VWN2LCFunctional.html#a4">sc::VWN2LCFunctional</a>, <a class="el" href="class_sc__VWN3LCFunctional.html#a4">sc::VWN3LCFunctional</a>, <a class="el" href="class_sc__VWN4LCFunctional.html#a4">sc::VWN4LCFunctional</a>, <a class="el" href="class_sc__VWN5LCFunctional.html#a4">sc::VWN5LCFunctional</a>, <a class="el" href="class_sc__PW92LCFunctional.html#a4">sc::PW92LCFunctional</a>, <a class="el" href="class_sc__PZ81LCFunctional.html#a4">sc::PZ81LCFunctional</a>, <a class="el" href="class_sc__XalphaFunctional.html#a4">sc::XalphaFunctional</a>, <a class="el" href="class_sc__Becke88XFunctional.html#a4">sc::Becke88XFunctional</a>, <a class="el" href="class_sc__LYPCFunctional.html#a4">sc::LYPCFunctional</a>, <a class="el" href="class_sc__PW86XFunctional.html#a4">sc::PW86XFunctional</a>, <a class="el" href="class_sc__PBEXFunctional.html#a4">sc::PBEXFunctional</a>, <a class="el" href="class_sc__PW91XFunctional.html#a4">sc::PW91XFunctional</a>, <a class="el" href="class_sc__mPW91XFunctional.html#a5">sc::mPW91XFunctional</a>, and <a class="el" href="class_sc__G96XFunctional.html#a4">sc::G96XFunctional</a>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="functional_h-source.html">functional.h</a></ul>
<hr>
<address>
<small>
Generated at Mon Oct 14 14:16:49 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>
1.2.5.
</small>
</address>
</body>
</html>
distrib
>
Mandriva
>
9.1
>
ppc
>
media
>
contrib
>
by-pkgid
>
263386785cefb9ae5d63b926d214d809
>
files
>
152
