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<hr><h1>sc::OneBodyWavefunction Class Reference</h1>A <a class="el" href="class_sc__OneBodyWavefunction.html">OneBodyWavefunction</a> is a <a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a> that solves an effective one-body problem.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="obwfn_h-source.html">obwfn.h</a>></code>
<p>
Inheritance diagram for sc::OneBodyWavefunction<p><center><img src="class_sc__OneBodyWavefunction_inherit_graph.gif" border="0" usemap="#sc::OneBodyWavefunction_inherit_map" alt="Inheritance graph"></center>
<map name="sc::OneBodyWavefunction_inherit_map">
<area href="class_sc__SCF.html" shape="rect" coords="413,547,469,566">
<area href="class_sc__Wavefunction.html" shape="rect" coords="290,414,397,433">
<area href="class_sc__MolecularEnergy.html" shape="rect" coords="281,347,406,366">
<area href="class_sc__Function.html" shape="rect" coords="303,281,383,299">
<area href="class_sc__SavableState.html" shape="rect" coords="235,214,337,233">
<area href="class_sc__DescribedClass.html" shape="rect" coords="229,147,343,166">
<area href="class_sc__RefCount.html" shape="rect" coords="245,81,327,99">
<area href="class_sc__Identity.html" shape="rect" coords="250,14,322,33">
<area href="class_sc__Compute.html" shape="rect" coords="361,214,441,233">
<area href="class_sc__CLSCF.html" shape="rect" coords="102,614,174,633">
<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__CLHF.html" shape="rect" coords="14,681,81,699">
<area href="class_sc__HSOSHF.html" shape="rect" coords="195,681,278,699">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::OneBodyWavefunction:<p><center><img src="class_sc__OneBodyWavefunction_coll_graph.gif" border="0" usemap="#sc::OneBodyWavefunction_coll_map" alt="Collaboration graph"></center>
<map name="sc::OneBodyWavefunction_coll_map">
<area href="class_sc__Wavefunction.html" shape="rect" coords="357,224,463,243">
<area href="class_sc__MolecularEnergy.html" shape="rect" coords="121,111,246,130">
<area href="class_sc__RefSCDimension.html" shape="rect" coords="26,14,151,32">
<area href="class_sc__Ref.html" shape="rect" coords="270,111,385,130">
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</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__OneBodyWavefunction-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::OneBodyWavefunction::OneBodyWavefunction"></a>
</td><td valign=bottom><b>OneBodyWavefunction</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__OneBodyWavefunction.html#a1">OneBodyWavefunction</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::OneBodyWavefunction::~OneBodyWavefunction"></a>
</td><td valign=bottom><b>~OneBodyWavefunction</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.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::OneBodyWavefunction::nelectron"></a>
int </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a4">nelectron</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the number of electrons.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::OneBodyWavefunction::so_to_mo"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a5">so_to_mo</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the SO to MO transformation matrix.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::OneBodyWavefunction::orthog_so_to_mo"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a6">orthog_so_to_mo</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the orthogonal-SO to MO transformation matrix.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::OneBodyWavefunction::mo_to_so"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a7">mo_to_so</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the MO to SO transformation matrix.</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__OneBodyWavefunction.html#a8">mo_to_orthog_so</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the MO to orthogonal-SO transformation matrix.</em> <a href="#a8">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__OneBodyWavefunction.html#a9">eigenvectors</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Deprecated.</em> <a href="#a9">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::OneBodyWavefunction::oso_eigenvectors"></a>
virtual <a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a10">oso_eigenvectors</a> ()=0</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="a11" doxytag="sc::OneBodyWavefunction::eigenvalues"></a>
virtual <a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a11">eigenvalues</a> ()=0</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>virtual double </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a12">occupation</a> (int irrep, int vectornum)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the occupation.</em> <a href="#a12">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__OneBodyWavefunction.html#a13">occupation</a> (int vectornum)</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the occupation.</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::OneBodyWavefunction::spin_unrestricted"></a>
virtual int </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a14">spin_unrestricted</a> ()=0</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>virtual double </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a15">alpha_occupation</a> (int irrep, int vectornum)</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the alpha occupation.</em> <a href="#a15">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual double </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a16">beta_occupation</a> (int irrep, int vectornum)</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the beta 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__OneBodyWavefunction.html#a17">alpha_occupation</a> (int vectornum)</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__OneBodyWavefunction.html#a18">beta_occupation</a> (int vectornum)</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::OneBodyWavefunction::oso_alpha_eigenvectors"></a>
virtual <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="a20" doxytag="sc::OneBodyWavefunction::oso_beta_eigenvectors"></a>
virtual <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="a21" doxytag="sc::OneBodyWavefunction::alpha_eigenvectors"></a>
virtual <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="a22" doxytag="sc::OneBodyWavefunction::beta_eigenvectors"></a>
virtual <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="a23" doxytag="sc::OneBodyWavefunction::alpha_eigenvalues"></a>
virtual <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="a24" doxytag="sc::OneBodyWavefunction::beta_eigenvalues"></a>
virtual <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="a25" doxytag="sc::OneBodyWavefunction::projected_eigenvalues"></a>
virtual <a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> </td><td valign=bottom><b>projected_eigenvalues</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< OneBodyWavefunction > &, int alp=1)</td></tr>
<tr><td nowrap align=right valign=top>virtual <a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a26">projected_eigenvectors</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< OneBodyWavefunction > &, int alp=1)</td></tr>
<tr><td> </td><td><font size=-1><em>Projects the density into the current basis set.</em> <a href="#a26">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual <a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a27">hcore_guess</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return a guess vector.</em> <a href="#a27">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual <a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a28">hcore_guess</a> (<a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> &val)</td></tr>
<tr><td> </td><td><font size=-1><em>Return a guess vector and the eigenvalues.</em> <a href="#a28">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a29" doxytag="sc::OneBodyWavefunction::symmetry_changed"></a>
void </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a29">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="a30" doxytag="sc::OneBodyWavefunction::orbital"></a>
double </td><td valign=bottom><b>orbital</b> (const SCVector3 &r, int iorb)</td></tr>
<tr><td nowrap align=right valign=top><a name="a31" doxytag="sc::OneBodyWavefunction::orbital_density"></a>
double </td><td valign=bottom><b>orbital_density</b> (const SCVector3 &r, int iorb, double *orbval=0)</td></tr>
<tr><td nowrap align=right valign=top><a name="a32" doxytag="sc::OneBodyWavefunction::print"></a>
void </td><td valign=bottom><a class="el" href="class_sc__OneBodyWavefunction.html#a32">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 Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="b0" doxytag="sc::OneBodyWavefunction::init_sym_info"></a>
void </td><td valign=bottom><b>init_sym_info</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="b1" doxytag="sc::OneBodyWavefunction::form_occupations"></a>
int </td><td valign=bottom><b>form_occupations</b> (int *&newocc, const int *oldocc)</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::OneBodyWavefunction::density_"></a>
ResultRefSymmSCMatrix </td><td valign=bottom><b>density_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::OneBodyWavefunction::oso_eigenvectors_"></a>
AccResultRefSCMatrix </td><td valign=bottom><b>oso_eigenvectors_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::OneBodyWavefunction::eigenvalues_"></a>
AccResultRefDiagSCMatrix </td><td valign=bottom><b>eigenvalues_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::OneBodyWavefunction::nirrep_"></a>
int </td><td valign=bottom><b>nirrep_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::OneBodyWavefunction::nvecperirrep_"></a>
int* </td><td valign=bottom><b>nvecperirrep_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::OneBodyWavefunction::occupations_"></a>
double* </td><td valign=bottom><b>occupations_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::OneBodyWavefunction::alpha_occupations_"></a>
double* </td><td valign=bottom><b>alpha_occupations_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n7" doxytag="sc::OneBodyWavefunction::beta_occupations_"></a>
double* </td><td valign=bottom><b>beta_occupations_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
A <a class="el" href="class_sc__OneBodyWavefunction.html">OneBodyWavefunction</a> is a <a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a> that solves an effective one-body problem.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a1" doxytag="sc::OneBodyWavefunction::OneBodyWavefunction"></a><p>
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sc::OneBodyWavefunction::OneBodyWavefunction (
</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> > & )
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<p>
The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor.
<p>
<dl compact>
<p>
<dt><code>eigenvector_accuracy</code><dd> Gives the accuracy to which eigenvectors are initially computed. The default 1.0e-7. Accuracies are usually adjusted as needed anyway, so it should not be necessary to change this.
<p>
</dl>
</td>
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<hr><h2>Member Function Documentation</h2>
<a name="a17" doxytag="sc::OneBodyWavefunction::alpha_occupation"></a><p>
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double sc::OneBodyWavefunction::alpha_occupation (
</b></td>
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int <em>vectornum</em> )
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<p>
Returns the alpha occupation.
<p>
The vector number in the MO basis is given as an argument. </td>
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<a name="a15" doxytag="sc::OneBodyWavefunction::alpha_occupation"></a><p>
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double sc::OneBodyWavefunction::alpha_occupation (
</b></td>
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int <em>irrep</em>,
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int <em>vectornum</em> )<code> [virtual]</code>
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<p>
Returns the alpha occupation.
<p>
The irreducible representation and the vector number within that representation are given as arguments.
<p>
Reimplemented in <a class="el" href="class_sc__HSOSSCF.html#a6">sc::HSOSSCF</a>, and <a class="el" href="class_sc__UnrestrictedSCF.html#a17">sc::UnrestrictedSCF</a>. </td>
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<a name="a18" doxytag="sc::OneBodyWavefunction::beta_occupation"></a><p>
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double sc::OneBodyWavefunction::beta_occupation (
</b></td>
<td valign="bottom"><b>
int <em>vectornum</em> )
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</td>
<td>
<p>
Returns the beta occupation.
<p>
The vector number in the MO basis is given as an argument. </td>
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<a name="a16" doxytag="sc::OneBodyWavefunction::beta_occupation"></a><p>
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double sc::OneBodyWavefunction::beta_occupation (
</b></td>
<td valign="bottom"><b>
int <em>irrep</em>,
</b></td>
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<td></td>
<td><b>
int <em>vectornum</em> )<code> [virtual]</code>
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</td>
<td>
<p>
Returns the beta occupation.
<p>
The irreducible representation and the vector number within that representation are given as arguments.
<p>
Reimplemented in <a class="el" href="class_sc__HSOSSCF.html#a7">sc::HSOSSCF</a>, and <a class="el" href="class_sc__UnrestrictedSCF.html#a18">sc::UnrestrictedSCF</a>. </td>
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<a name="a9" doxytag="sc::OneBodyWavefunction::eigenvectors"></a><p>
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<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> sc::OneBodyWavefunction::eigenvectors (
</b></td>
<td valign="bottom"><b>
)
</b></td>
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</table>
</td>
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<td>
</td>
<td>
<p>
Deprecated.
<p>
Use <a class="el" href="class_sc__OneBodyWavefunction.html#a5">so_to_mo</a>().t() instead.
<p>
Reimplemented in <a class="el" href="class_sc__UnrestrictedSCF.html#a4">sc::UnrestrictedSCF</a>. </td>
</tr>
</table>
<a name="a28" doxytag="sc::OneBodyWavefunction::hcore_guess"></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::OneBodyWavefunction::hcore_guess (
</b></td>
<td valign="bottom"><b>
<a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> & <em>val</em> )<code> [virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Return a guess vector and the eigenvalues.
<p>
The guess ransforms the orthogonal SO basis to the MO basis. Storage for the eigenvalues will be allocated. </td>
</tr>
</table>
<a name="a27" doxytag="sc::OneBodyWavefunction::hcore_guess"></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::OneBodyWavefunction::hcore_guess (
</b></td>
<td valign="bottom"><b>
)<code> [virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Return a guess vector.
<p>
The guess transforms the orthogonal SO basis to the MO basis. </td>
</tr>
</table>
<a name="a8" doxytag="sc::OneBodyWavefunction::mo_to_orthog_so"></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::OneBodyWavefunction::mo_to_orthog_so (
</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>
Returns the MO to orthogonal-SO transformation matrix.
<p>
This returns the same matrix as <a class="el" href="class_sc__OneBodyWavefunction.html#a10">oso_eigenvectors</a>(). </td>
</tr>
</table>
<a name="a13" doxytag="sc::OneBodyWavefunction::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::OneBodyWavefunction::occupation (
</b></td>
<td valign="bottom"><b>
int <em>vectornum</em> )
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Returns the occupation.
<p>
The vector number in the MO basis is given as an argument. </td>
</tr>
</table>
<a name="a12" doxytag="sc::OneBodyWavefunction::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::OneBodyWavefunction::occupation (
</b></td>
<td valign="bottom"><b>
int <em>ir</em>,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>vectornum</em> )<code> [pure 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 in <a class="el" href="class_sc__CLSCF.html#a5">sc::CLSCF</a>, <a class="el" href="class_sc__HSOSSCF.html#a5">sc::HSOSSCF</a>, and <a class="el" href="class_sc__UnrestrictedSCF.html#a16">sc::UnrestrictedSCF</a>. </td>
</tr>
</table>
<a name="a26" doxytag="sc::OneBodyWavefunction::projected_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::OneBodyWavefunction::projected_eigenvectors (
</b></td>
<td valign="bottom"><b>
const <a class="el" href="class_sc__Ref.html">Ref</a>< OneBodyWavefunction > &,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
int <em>alp</em> = 1 )<code> [virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Projects the density into the current basis set.
<p>
Returns an orthogonalized SO to MO transformation with the orbitals. </td>
</tr>
</table>
<a name="a3" doxytag="sc::OneBodyWavefunction::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::OneBodyWavefunction::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__Wavefunction.html#a3">sc::Wavefunction</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>, <a class="el" href="class_sc__SCF.html#a3">sc::SCF</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="obwfn_h-source.html">obwfn.h</a></ul>
<hr>
<address>
<small>
Generated at Mon Oct 14 14:17:18 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>
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