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<hr><h1>sc::UnrestrictedSCF Class Reference</h1>A base class for unrestricted self-consistent-field methods.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="uscf_h-source.html">uscf.h</a>></code>
<p>
Inheritance diagram for sc::UnrestrictedSCF<p><center><img src="class_sc__UnrestrictedSCF_inherit_graph.gif" border="0" usemap="#sc::UnrestrictedSCF_inherit_map" alt="Inheritance graph"></center>
<map name="sc::UnrestrictedSCF_inherit_map">
<area href="class_sc__SCF.html" shape="rect" coords="101,547,157,566">
<area href="class_sc__OneBodyWavefunction.html" shape="rect" coords="50,481,207,499">
<area href="class_sc__Wavefunction.html" shape="rect" coords="75,414,182,433">
<area href="class_sc__MolecularEnergy.html" shape="rect" coords="66,347,191,366">
<area href="class_sc__Function.html" shape="rect" coords="89,281,169,299">
<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">
<area href="class_sc__Compute.html" shape="rect" coords="146,214,226,233">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::UnrestrictedSCF:<p><center><img src="class_sc__UnrestrictedSCF_coll_graph.gif" border="0" usemap="#sc::UnrestrictedSCF_coll_map" alt="Collaboration graph"></center>
<map name="sc::UnrestrictedSCF_coll_map">
<area href="class_sc__SCF.html" shape="rect" coords="305,67,361,86">
<area href="class_sc__Ref.html" shape="rect" coords="25,38,166,56">
<area href="class_sc__RefSymmSCMatrix.html" shape="rect" coords="26,163,165,182">
<area href="class_sc__Ref.html" shape="rect" coords="266,254,399,272">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__UnrestrictedSCF-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::UnrestrictedSCF::UnrestrictedSCF"></a>
</td><td valign=bottom><b>UnrestrictedSCF</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::UnrestrictedSCF::UnrestrictedSCF"></a>
</td><td valign=bottom><b>UnrestrictedSCF</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::UnrestrictedSCF::~UnrestrictedSCF"></a>
</td><td valign=bottom><b>~UnrestrictedSCF</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.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 class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a4">eigenvectors</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Deprecated.</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::UnrestrictedSCF::eigenvalues"></a>
<a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a5">eigenvalues</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the MO basis eigenvalues.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::UnrestrictedSCF::oso_alpha_eigenvectors"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><b>oso_alpha_eigenvectors</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::UnrestrictedSCF::alpha_eigenvectors"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><b>alpha_eigenvectors</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::UnrestrictedSCF::alpha_eigenvalues"></a>
<a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> </td><td valign=bottom><b>alpha_eigenvalues</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::UnrestrictedSCF::oso_beta_eigenvectors"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><b>oso_beta_eigenvectors</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::UnrestrictedSCF::beta_eigenvectors"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><b>beta_eigenvectors</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::UnrestrictedSCF::beta_eigenvalues"></a>
<a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> </td><td valign=bottom><b>beta_eigenvalues</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::UnrestrictedSCF::alpha_density"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a12">alpha_density</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return alpha electron densities in the SO basis.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::UnrestrictedSCF::beta_density"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a13">beta_density</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return beta electron densities in the SO basis.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::UnrestrictedSCF::density"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a14">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="a15" doxytag="sc::UnrestrictedSCF::symmetry_changed"></a>
void </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a15">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>double </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a16">occupation</a> (int, int)</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the occupation.</em> <a href="#a16">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>double </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a17">alpha_occupation</a> (int, int)</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the alpha occupation.</em> <a href="#a17">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>double </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a18">beta_occupation</a> (int, int)</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the beta occupation.</em> <a href="#a18">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a19" doxytag="sc::UnrestrictedSCF::spin_polarized"></a>
int </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a19">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 nowrap align=right valign=top><a name="a20" doxytag="sc::UnrestrictedSCF::spin_unrestricted"></a>
int </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a20">spin_unrestricted</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return 1 if the alpha orbitals are not equal to the beta orbitals.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a21" doxytag="sc::UnrestrictedSCF::print"></a>
void </td><td valign=bottom><a class="el" href="class_sc__UnrestrictedSCF.html#a21">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><a name="a22" doxytag="sc::UnrestrictedSCF::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="a23" doxytag="sc::UnrestrictedSCF::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="a24" doxytag="sc::UnrestrictedSCF::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 colspan=2><br><h2>Protected Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="b0" doxytag="sc::UnrestrictedSCF::extrap_error"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCExtrapError.html">SCExtrapError</a>> </td><td valign=bottom><b>extrap_error</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b1" doxytag="sc::UnrestrictedSCF::compute_vector"></a>
double </td><td valign=bottom><b>compute_vector</b> (double &)</td></tr>
<tr><td nowrap align=right valign=top><a name="b2" doxytag="sc::UnrestrictedSCF::initial_vector"></a>
void </td><td valign=bottom><b>initial_vector</b> (int needv=1)</td></tr>
<tr><td nowrap align=right valign=top><a name="b3" doxytag="sc::UnrestrictedSCF::set_occupations"></a>
void </td><td valign=bottom><b>set_occupations</b> (const <a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="b4" doxytag="sc::UnrestrictedSCF::set_occupations"></a>
void </td><td valign=bottom><b>set_occupations</b> (const <a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> &, const <a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="b5" doxytag="sc::UnrestrictedSCF::init_vector"></a>
void </td><td valign=bottom><b>init_vector</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b6" doxytag="sc::UnrestrictedSCF::done_vector"></a>
void </td><td valign=bottom><b>done_vector</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b7" doxytag="sc::UnrestrictedSCF::new_density"></a>
double </td><td valign=bottom><b>new_density</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b8" doxytag="sc::UnrestrictedSCF::reset_density"></a>
void </td><td valign=bottom><b>reset_density</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b9" doxytag="sc::UnrestrictedSCF::scf_energy"></a>
double </td><td valign=bottom><b>scf_energy</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b10" doxytag="sc::UnrestrictedSCF::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="b11" doxytag="sc::UnrestrictedSCF::init_gradient"></a>
void </td><td valign=bottom><b>init_gradient</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b12" doxytag="sc::UnrestrictedSCF::done_gradient"></a>
void </td><td valign=bottom><b>done_gradient</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b13" doxytag="sc::UnrestrictedSCF::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="b14" doxytag="sc::UnrestrictedSCF::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="b15" doxytag="sc::UnrestrictedSCF::init_hessian"></a>
void </td><td valign=bottom><b>init_hessian</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b16" doxytag="sc::UnrestrictedSCF::done_hessian"></a>
void </td><td valign=bottom><b>done_hessian</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b17" doxytag="sc::UnrestrictedSCF::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::UnrestrictedSCF::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::UnrestrictedSCF::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::UnrestrictedSCF::tnalpha_"></a>
int </td><td valign=bottom><b>tnalpha_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::UnrestrictedSCF::tnbeta_"></a>
int </td><td valign=bottom><b>tnbeta_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::UnrestrictedSCF::nirrep_"></a>
int </td><td valign=bottom><b>nirrep_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::UnrestrictedSCF::nalpha_"></a>
int* </td><td valign=bottom><b>nalpha_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::UnrestrictedSCF::nbeta_"></a>
int* </td><td valign=bottom><b>nbeta_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n7" doxytag="sc::UnrestrictedSCF::initial_nalpha_"></a>
int* </td><td valign=bottom><b>initial_nalpha_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n8" doxytag="sc::UnrestrictedSCF::initial_nbeta_"></a>
int* </td><td valign=bottom><b>initial_nbeta_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n9" doxytag="sc::UnrestrictedSCF::oso_eigenvectors_beta_"></a>
AccResultRefSCMatrix </td><td valign=bottom><b>oso_eigenvectors_beta_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n10" doxytag="sc::UnrestrictedSCF::eigenvalues_beta_"></a>
AccResultRefDiagSCMatrix </td><td valign=bottom><b>eigenvalues_beta_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n11" doxytag="sc::UnrestrictedSCF::focka_"></a>
ResultRefSymmSCMatrix </td><td valign=bottom><b>focka_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n12" doxytag="sc::UnrestrictedSCF::fockb_"></a>
ResultRefSymmSCMatrix </td><td valign=bottom><b>fockb_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n13" doxytag="sc::UnrestrictedSCF::tbi_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__TwoBodyInt.html">TwoBodyInt</a>> </td><td valign=bottom><b>tbi_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n14" doxytag="sc::UnrestrictedSCF::densa_"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>densa_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n15" doxytag="sc::UnrestrictedSCF::densb_"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>densb_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n16" doxytag="sc::UnrestrictedSCF::gmata_"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>gmata_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n17" doxytag="sc::UnrestrictedSCF::gmatb_"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>gmatb_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n18" doxytag="sc::UnrestrictedSCF::diff_densa_"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>diff_densa_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n19" doxytag="sc::UnrestrictedSCF::diff_densb_"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>diff_densb_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
A base class for unrestricted self-consistent-field methods.
<p>
<hr><h2>Member Function Documentation</h2>
<a name="a17" doxytag="sc::UnrestrictedSCF::alpha_occupation"></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>
double sc::UnrestrictedSCF::alpha_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 alpha 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#a15">sc::OneBodyWavefunction</a>. </td>
</tr>
</table>
<a name="a18" doxytag="sc::UnrestrictedSCF::beta_occupation"></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>
double sc::UnrestrictedSCF::beta_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 beta 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#a16">sc::OneBodyWavefunction</a>. </td>
</tr>
</table>
<a name="a4" doxytag="sc::UnrestrictedSCF::eigenvectors"></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>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> sc::UnrestrictedSCF::eigenvectors (
</b></td>
<td valign="bottom"><b>
)
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Deprecated.
<p>
Use <a class="el" href="class_sc__OneBodyWavefunction.html#a5">so_to_mo</a>().t() instead.
<p>
Reimplemented from <a class="el" href="class_sc__OneBodyWavefunction.html#a9">sc::OneBodyWavefunction</a>. </td>
</tr>
</table>
<a name="a16" doxytag="sc::UnrestrictedSCF::occupation"></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>
double sc::UnrestrictedSCF::occupation (
</b></td>
<td valign="bottom"><b>
int <em>ir</em>,
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<td></td>
<td><b>
int <em>vectornum</em> )<code> [virtual]</code>
</b></td>
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</td>
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<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::UnrestrictedSCF::save_data_state"></a><p>
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<td nowrap valign="top"><b>
void sc::UnrestrictedSCF::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>
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<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>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="uscf_h-source.html">uscf.h</a></ul>
<hr>
<address>
<small>
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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.
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</address>
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