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<hr><h1>sc::SCF Class Reference</h1>The <a class="el" href="class_sc__SCF.html">SCF</a> class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="scf_h-source.html">scf.h</a>></code>
<p>
Inheritance diagram for sc::SCF<p><center><img src="class_sc__SCF_inherit_graph.gif" border="0" usemap="#sc::SCF_inherit_map" alt="Inheritance graph"></center>
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<area href="class_sc__HSOSSCF.html" shape="rect" coords="289,614,377,633">
<area href="class_sc__UnrestrictedSCF.html" shape="rect" coords="601,614,721,633">
<area href="class_sc__OneBodyWavefunction.html" shape="rect" coords="362,481,519,499">
<area href="class_sc__Wavefunction.html" shape="rect" coords="387,414,494,433">
<area href="class_sc__MolecularEnergy.html" shape="rect" coords="378,347,503,366">
<area href="class_sc__Function.html" shape="rect" coords="401,281,481,299">
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<area href="class_sc__CLHF.html" shape="rect" coords="14,681,81,699">
<area href="class_sc__HSOSHF.html" shape="rect" coords="195,681,278,699">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::SCF:<p><center><img src="class_sc__SCF_coll_graph.gif" border="0" usemap="#sc::SCF_coll_map" alt="Collaboration graph"></center>
<map name="sc::SCF_coll_map">
<area href="class_sc__OneBodyWavefunction.html" shape="rect" coords="58,7,215,26">
<area href="class_sc__Ref.html" shape="rect" coords="71,61,202,79">
<area href="class_sc__Ref.html" shape="rect" coords="66,125,207,143">
<area href="class_sc__Ref.html" shape="rect" coords="67,189,206,207">
<area href="class_sc__Ref.html" shape="rect" coords="38,253,235,271">
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<area href="class_sc__RefSymmSCMatrix.html" shape="rect" coords="67,461,206,479">
<area href="class_sc__RefSCMatrix.html" shape="rect" coords="85,541,189,559">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__SCF-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::SCF::SCF"></a>
</td><td valign=bottom><b>SCF</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__SCF.html#a1">SCF</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::SCF::~SCF"></a>
</td><td valign=bottom><b>~SCF</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__SCF.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::SCF::oso_eigenvectors"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__SCF.html#a4">oso_eigenvectors</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the orthogonal MO to orthogonal-SO transformation matrix.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::SCF::eigenvalues"></a>
<a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__SCF.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::SCF::spin_unrestricted"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SCF.html#a6">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="a7" doxytag="sc::SCF::n_fock_matrices"></a>
virtual int </td><td valign=bottom><b>n_fock_matrices</b> () const=0</td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::SCF::fock"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>fock</b> (int)=0</td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::SCF::effective_fock"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>effective_fock</b> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::SCF::one_body_energy"></a>
virtual double </td><td valign=bottom><b>one_body_energy</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::SCF::two_body_energy"></a>
virtual void </td><td valign=bottom><b>two_body_energy</b> (double &ec, double &ex)</td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::SCF::symmetry_changed"></a>
void </td><td valign=bottom><a class="el" href="class_sc__SCF.html#a12">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>void </td><td valign=bottom><a class="el" href="class_sc__SCF.html#a13">obsolete</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Marks all results as being out of date.</em> <a href="#a13">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::SCF::print"></a>
void </td><td valign=bottom><a class="el" href="class_sc__SCF.html#a14">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 colspan=2><br><h2>Protected Types</h2></td></tr>
<tr><td nowrap align=right valign=top>enum </td><td valign=bottom><b>Access</b> { <b>Read</b>,
<b>Write</b>,
<b>Accum</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::SCF::init_threads"></a>
virtual void </td><td valign=bottom><b>init_threads</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b1" doxytag="sc::SCF::done_threads"></a>
virtual void </td><td valign=bottom><b>done_threads</b> ()</td></tr>
<tr><td nowrap align=right valign=top>virtual void </td><td valign=bottom><a class="el" href="class_sc__SCF.html#b2">compute</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Recompute at least the results that have compute true and are not already computed.</em> <a href="#b2">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="b3" doxytag="sc::SCF::compute_vector"></a>
virtual double </td><td valign=bottom><b>compute_vector</b> (double &)</td></tr>
<tr><td nowrap align=right valign=top><a name="b4" doxytag="sc::SCF::extrap_error"></a>
virtual <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="b5" doxytag="sc::SCF::compute_gradient"></a>
virtual void </td><td valign=bottom><b>compute_gradient</b> (const <a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="b6" doxytag="sc::SCF::compute_hessian"></a>
virtual void </td><td valign=bottom><b>compute_hessian</b> (const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="b7" doxytag="sc::SCF::init_pmax"></a>
signed char* </td><td valign=bottom><b>init_pmax</b> (double *)</td></tr>
<tr><td nowrap align=right valign=top><a name="b8" doxytag="sc::SCF::get_local_data"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>get_local_data</b> (const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &, double *&, Access)</td></tr>
<tr><td nowrap align=right valign=top><a name="b9" doxytag="sc::SCF::initial_vector"></a>
virtual void </td><td valign=bottom><b>initial_vector</b> (int needv=1)</td></tr>
<tr><td nowrap align=right valign=top><a name="b10" doxytag="sc::SCF::init_mem"></a>
void </td><td valign=bottom><b>init_mem</b> (int)</td></tr>
<tr><td nowrap align=right valign=top><a name="b11" doxytag="sc::SCF::so_density"></a>
void </td><td valign=bottom><b>so_density</b> (const <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &d, double occ, int alp=1)</td></tr>
<tr><td nowrap align=right valign=top><a name="b12" doxytag="sc::SCF::read_occ"></a>
int* </td><td valign=bottom><b>read_occ</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > &, const char *name, int nirrep)</td></tr>
<tr><td nowrap align=right valign=top><a name="b13" doxytag="sc::SCF::set_occupations"></a>
virtual void </td><td valign=bottom><b>set_occupations</b> (const <a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> &)=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b14" doxytag="sc::SCF::init_vector"></a>
virtual void </td><td valign=bottom><b>init_vector</b> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b15" doxytag="sc::SCF::done_vector"></a>
virtual void </td><td valign=bottom><b>done_vector</b> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b16" doxytag="sc::SCF::new_density"></a>
virtual double </td><td valign=bottom><b>new_density</b> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b17" doxytag="sc::SCF::reset_density"></a>
virtual void </td><td valign=bottom><b>reset_density</b> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b18" doxytag="sc::SCF::scf_energy"></a>
virtual double </td><td valign=bottom><b>scf_energy</b> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b19" doxytag="sc::SCF::extrap_data"></a>
virtual <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> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b20" doxytag="sc::SCF::ao_fock"></a>
virtual void </td><td valign=bottom><b>ao_fock</b> (double accuracy)=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b21" doxytag="sc::SCF::init_gradient"></a>
virtual void </td><td valign=bottom><b>init_gradient</b> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b22" doxytag="sc::SCF::done_gradient"></a>
virtual void </td><td valign=bottom><b>done_gradient</b> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b23" doxytag="sc::SCF::lagrangian"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>lagrangian</b> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b24" doxytag="sc::SCF::gradient_density"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>gradient_density</b> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b25" doxytag="sc::SCF::two_body_deriv"></a>
virtual void </td><td valign=bottom><b>two_body_deriv</b> (double *)=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b26" doxytag="sc::SCF::init_hessian"></a>
virtual void </td><td valign=bottom><b>init_hessian</b> ()=0</td></tr>
<tr><td nowrap align=right valign=top><a name="b27" doxytag="sc::SCF::done_hessian"></a>
virtual void </td><td valign=bottom><b>done_hessian</b> ()=0</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::SCF::need_vec_"></a>
int </td><td valign=bottom><b>need_vec_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::SCF::compute_guess_"></a>
int </td><td valign=bottom><b>compute_guess_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::SCF::keep_guess_wfn_"></a>
int </td><td valign=bottom><b>keep_guess_wfn_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::SCF::guess_wfn_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__OneBodyWavefunction.html">OneBodyWavefunction</a>> </td><td valign=bottom><b>guess_wfn_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::SCF::always_use_guess_wfn_"></a>
int </td><td valign=bottom><b>always_use_guess_wfn_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::SCF::extrap_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SelfConsistentExtrapolation.html">SelfConsistentExtrapolation</a>> </td><td valign=bottom><b>extrap_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::SCF::accumdih_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><AccumH> </td><td valign=bottom><b>accumdih_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n7" doxytag="sc::SCF::accumddh_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><AccumH> </td><td valign=bottom><b>accumddh_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n8" doxytag="sc::SCF::maxiter_"></a>
int </td><td valign=bottom><b>maxiter_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n9" doxytag="sc::SCF::dens_reset_freq_"></a>
int </td><td valign=bottom><b>dens_reset_freq_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n10" doxytag="sc::SCF::reset_occ_"></a>
int </td><td valign=bottom><b>reset_occ_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n11" doxytag="sc::SCF::local_dens_"></a>
int </td><td valign=bottom><b>local_dens_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n12" doxytag="sc::SCF::storage_"></a>
size_t </td><td valign=bottom><b>storage_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n13" doxytag="sc::SCF::print_all_evals_"></a>
int </td><td valign=bottom><b>print_all_evals_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n14" doxytag="sc::SCF::print_occ_evals_"></a>
int </td><td valign=bottom><b>print_occ_evals_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n15" doxytag="sc::SCF::level_shift_"></a>
double </td><td valign=bottom><b>level_shift_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n16" doxytag="sc::SCF::scf_grp_"></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>scf_grp_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n17" doxytag="sc::SCF::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="n18" doxytag="sc::SCF::local_"></a>
int </td><td valign=bottom><b>local_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n19" doxytag="sc::SCF::tbis_"></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>tbis_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n20" doxytag="sc::SCF::oso_scf_vector_"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><b>oso_scf_vector_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n21" doxytag="sc::SCF::oso_scf_vector_beta_"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><b>oso_scf_vector_beta_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n22" doxytag="sc::SCF::hcore_"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><b>hcore_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__SCF.html">SCF</a> class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a1" doxytag="sc::SCF::SCF"></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>
sc::SCF::SCF (
</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>maxiter</code><dd> This integer specifies the maximum number of <a class="el" href="class_sc__SCF.html">SCF</a> iterations. The default is 40.
<p>
<dt><code>density_reset_frequency</code><dd> This integer specifies how often, in term of <a class="el" href="class_sc__SCF.html">SCF</a> iterations, <img align="top" src="form-61.gif">
will be reset to <img align="top" src="form-62.gif">
. The default is 10.
<p>
<dt><code>reset_occuptions</code><dd> Reassign the occupations after each iteration based on the eigenvalues. This only has an effect for molecules with higher than <img align="top" src="form-1.gif">
symmetry. The default is false.
<p>
<dt><code>level_shift</code><dd> The default is 0.
<p>
<dt><code>extrap</code><dd> This specifies an object of type <a class="el" href="class_sc__SelfConsistentExtrapolation.html">SelfConsistentExtrapolation</a>. The default is a <a class="el" href="class_sc__DIIS.html">DIIS</a> object.
<p>
<dt><code>memory</code><dd> The amount of memory that each processor may use. The default is 0 (minimal memory use).
<p>
<dt><code>local_density</code><dd> If this is true, a local copy of the density and <img align="top" src="form-63.gif">
matrix will be made on all nodes, even if a distributed matrix specialization is used. The default is true.
<p>
<dt><code>guess_wavefunction</code><dd> This specifies the initial guess for the solution to the <a class="el" href="class_sc__SCF.html">SCF</a> equations. This can be either a <a class="el" href="class_sc__OneBodyWavefunction.html">OneBodyWavefunction</a> object or the name of file that contains the saved state of a <a class="el" href="class_sc__OneBodyWavefunction.html">OneBodyWavefunction</a> object. By default the one-electron hamiltonian will be diagonalized to obtain the initial guess.
<p>
<dt><code>keep_guess_wavefunction</code><dd> The guess wavefunction is normally discarded after it is projected. Setting this boolean variable to true will cause the guess to be kept. This is useful when doing frequencies of symmetric molecules by finite displacements, because the wavefunction is lost whenever the molecule is displaced into lower symmetry.
<p>
<dt><code>always_use_guess_wavefunction</code><dd> If the orbitals must be recomputed after they have already been computed once, then the old orbitals are used as the initial guess by default. However, if this option is true, then the guess wavefunction will be used, if available. If a guess wavefunction is not available, then a core Hamiltonian guess will be used. If this option is set to true, then keep_guess_wavefunction should also be set to true.
<p>
</dl>
</td>
</tr>
</table>
<hr><h2>Member Function Documentation</h2>
<a name="b2" doxytag="sc::SCF::compute"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
<td class="md">
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<td nowrap valign="top"><b>
virtual void sc::SCF::compute (
</b></td>
<td valign="bottom"><b>
)<code> [protected, virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Recompute at least the results that have compute true and are not already computed.
<p>
This should only be called by <a class="el" href="class_sc__Result.html">Result</a>'s members.
<p>
Reimplemented from <a class="el" href="class_sc__Compute.html#b0">sc::Compute</a>. </td>
</tr>
</table>
<a name="a13" doxytag="sc::SCF::obsolete"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
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<table cellpadding="0" cellspacing="0" border="0">
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void sc::SCF::obsolete (
</b></td>
<td valign="bottom"><b>
)<code> [virtual]</code>
</b></td>
</tr>
</table>
</td>
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<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Marks all results as being out of date.
<p>
Any subsequent access to results will cause <a class="el" href="class_sc__Compute.html#b0">Compute::compute</a>() to be called.
<p>
Reimplemented from <a class="el" href="class_sc__Wavefunction.html#a35">sc::Wavefunction</a>. </td>
</tr>
</table>
<a name="a3" doxytag="sc::SCF::save_data_state"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
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<td nowrap valign="top"><b>
void sc::SCF::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__OneBodyWavefunction.html#a3">sc::OneBodyWavefunction</a>.
<p>
Reimplemented in <a class="el" href="class_sc__CLHF.html#a3">sc::CLHF</a>, <a class="el" href="class_sc__CLSCF.html#a3">sc::CLSCF</a>, <a class="el" href="class_sc__HSOSHF.html#a3">sc::HSOSHF</a>, <a class="el" href="class_sc__HSOSSCF.html#a3">sc::HSOSSCF</a>, and <a class="el" href="class_sc__UnrestrictedSCF.html#a3">sc::UnrestrictedSCF</a>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="scf_h-source.html">scf.h</a></ul>
<hr>
<address>
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</address>
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