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<hr><h1>sc::CLSCF Class Reference</h1>The <a class="el" href="class_sc__CLSCF.html">CLSCF</a> class is a base for classes implementing a self-consistent procedure for closed-shell molecules.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="clscf_h-source.html">clscf.h</a>></code>
<p>
Inheritance diagram for sc::CLSCF<p><center><img src="class_sc__CLSCF_inherit_graph.gif" border="0" usemap="#sc::CLSCF_inherit_map" alt="Inheritance graph"></center>
<map name="sc::CLSCF_inherit_map">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::CLSCF:<p><center><img src="class_sc__CLSCF_coll_graph.gif" border="0" usemap="#sc::CLSCF_coll_map" alt="Collaboration graph"></center>
<map name="sc::CLSCF_coll_map">
<area href="class_sc__SCF.html" shape="rect" coords="302,99,358,118">
<area href="class_sc__RefSymmSCMatrix.html" shape="rect" coords="25,70,163,89">
<area href="class_sc__Ref.html" shape="rect" coords="263,149,397,167">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__CLSCF-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::CLSCF::CLSCF"></a>
</td><td valign=bottom><b>CLSCF</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__CLSCF.html#a1">CLSCF</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>The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor:.</em> <a href="#a1">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::CLSCF::~CLSCF"></a>
</td><td valign=bottom><b>~CLSCF</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__CLSCF.html#a3">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="#a3">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::CLSCF::print"></a>
void </td><td valign=bottom><a class="el" href="class_sc__CLSCF.html#a4">print</a> (std::ostream &o=ExEnv::out0()) const</td></tr>
<tr><td> </td><td><font size=-1><em>Print information about the object.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>double </td><td valign=bottom><a class="el" href="class_sc__CLSCF.html#a5">occupation</a> (int irrep, int vectornum)</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the occupation.</em> <a href="#a5">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::CLSCF::n_fock_matrices"></a>
int </td><td valign=bottom><b>n_fock_matrices</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::CLSCF::fock"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>fock</b> (int)</td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::CLSCF::effective_fock"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>effective_fock</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::CLSCF::density"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__CLSCF.html#a9">density</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the SO density.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::CLSCF::symmetry_changed"></a>
void </td><td valign=bottom><a class="el" href="class_sc__CLSCF.html#a10">symmetry_changed</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Call this if you have changed the molecular symmetry of the molecule contained by this <a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a>.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::CLSCF::spin_polarized"></a>
int </td><td valign=bottom><a class="el" href="class_sc__CLSCF.html#a11">spin_polarized</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return 1 if the alpha density is not equal to the beta density.</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::CLSCF::set_occupations"></a>
void </td><td valign=bottom><b>set_occupations</b> (const <a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> &evals)</td></tr>
<tr><td nowrap align=right valign=top><a name="b1" doxytag="sc::CLSCF::init_vector"></a>
void </td><td valign=bottom><b>init_vector</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b2" doxytag="sc::CLSCF::done_vector"></a>
void </td><td valign=bottom><b>done_vector</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b3" doxytag="sc::CLSCF::reset_density"></a>
void </td><td valign=bottom><b>reset_density</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b4" doxytag="sc::CLSCF::new_density"></a>
double </td><td valign=bottom><b>new_density</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b5" doxytag="sc::CLSCF::scf_energy"></a>
double </td><td valign=bottom><b>scf_energy</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b6" doxytag="sc::CLSCF::extrap_data"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCExtrapData.html">SCExtrapData</a>> </td><td valign=bottom><b>extrap_data</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b7" doxytag="sc::CLSCF::init_gradient"></a>
void </td><td valign=bottom><b>init_gradient</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b8" doxytag="sc::CLSCF::done_gradient"></a>
void </td><td valign=bottom><b>done_gradient</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b9" doxytag="sc::CLSCF::lagrangian"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>lagrangian</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b10" doxytag="sc::CLSCF::gradient_density"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>gradient_density</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b11" doxytag="sc::CLSCF::init_hessian"></a>
void </td><td valign=bottom><b>init_hessian</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b12" doxytag="sc::CLSCF::done_hessian"></a>
void </td><td valign=bottom><b>done_hessian</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b13" doxytag="sc::CLSCF::two_body_deriv_hf"></a>
void </td><td valign=bottom><b>two_body_deriv_hf</b> (double *grad, double exchange_fraction)</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::CLSCF::most_recent_pg_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__PointGroup.html">PointGroup</a>> </td><td valign=bottom><b>most_recent_pg_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::CLSCF::user_occupations_"></a>
int </td><td valign=bottom><b>user_occupations_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::CLSCF::tndocc_"></a>
int </td><td valign=bottom><b>tndocc_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::CLSCF::nirrep_"></a>
int </td><td valign=bottom><b>nirrep_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::CLSCF::initial_ndocc_"></a>
int* </td><td valign=bottom><b>initial_ndocc_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::CLSCF::ndocc_"></a>
int* </td><td valign=bottom><b>ndocc_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::CLSCF::cl_fock_"></a>
ResultRefSymmSCMatrix </td><td valign=bottom><b>cl_fock_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n7" doxytag="sc::CLSCF::cl_dens_"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>cl_dens_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n8" doxytag="sc::CLSCF::cl_dens_diff_"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>cl_dens_diff_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n9" doxytag="sc::CLSCF::cl_gmat_"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>cl_gmat_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__CLSCF.html">CLSCF</a> class is a base for classes implementing a self-consistent procedure for closed-shell molecules.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a1" doxytag="sc::CLSCF::CLSCF"></a><p>
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<td class="md">
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<td nowrap valign="top"><b>
sc::CLSCF::CLSCF (
</b></td>
<td valign="bottom"><b>
const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > & )
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor:.
<p>
<dl compact>
<p>
<dt><code>total_charge</code><dd> This integer gives the total charge of the molecule. The default is 0.
<p>
<dt><code>docc</code><dd> This vector of integers gives the total number of doubly occupied orbitals of each irreducible representation. By default, this will be chosen to make the molecule uncharged and the electrons will be distributed among the irreducible representations according to the orbital energies.
<p>
</dl>
</td>
</tr>
</table>
<hr><h2>Member Function Documentation</h2>
<a name="a5" doxytag="sc::CLSCF::occupation"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
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<td nowrap valign="top"><b>
double sc::CLSCF::occupation (
</b></td>
<td valign="bottom"><b>
int <em>irrep</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>vectornum</em> )<code> [virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Returns the occupation.
<p>
The irreducible representation and the vector number within that representation are given as arguments.
<p>
Reimplemented from <a class="el" href="class_sc__OneBodyWavefunction.html#a12">sc::OneBodyWavefunction</a>. </td>
</tr>
</table>
<a name="a3" doxytag="sc::CLSCF::save_data_state"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
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<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
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<td nowrap valign="top"><b>
void sc::CLSCF::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__SCF.html#a3">sc::SCF</a>.
<p>
Reimplemented in <a class="el" href="class_sc__CLHF.html#a3">sc::CLHF</a>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="clscf_h-source.html">clscf.h</a></ul>
<hr>
<address>
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