<!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::Wavefunction 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 14:18:07 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::Wavefunction Class Reference</h1>A <a class="el" href="class_sc__Wavefunction.html">Wavefunction</a> is a <a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a> that utilizies a <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="wfn_h-source.html">wfn.h</a>></code>
<p>
Inheritance diagram for sc::Wavefunction<p><center><img src="class_sc__Wavefunction_inherit_graph.gif" border="0" usemap="#sc::Wavefunction_inherit_map" alt="Inheritance graph"></center>
<map name="sc::Wavefunction_inherit_map">
<area href="class_sc__MBPT2.html" shape="rect" coords="91,280,166,299">
<area href="class_sc__OneBodyWavefunction.html" shape="rect" coords="190,280,347,299">
<area href="class_sc__PsiWavefunction.html" shape="rect" coords="427,280,550,299">
<area href="class_sc__MolecularEnergy.html" shape="rect" coords="206,147,331,166">
<area href="class_sc__Function.html" shape="rect" coords="229,80,309,99">
<area href="class_sc__SavableState.html" shape="rect" coords="161,14,262,32">
<area href="class_sc__Compute.html" shape="rect" coords="286,14,366,32">
<area href="class_sc__SCF.html" shape="rect" coords="297,347,353,366">
<area href="class_sc__CLSCF.html" shape="rect" coords="23,414,95,432">
<area href="class_sc__HSOSSCF.html" shape="rect" coords="119,414,207,432">
<area href="class_sc__UnrestrictedSCF.html" shape="rect" coords="431,414,551,432">
<area href="class_sc__PsiCCSD.html" shape="rect" coords="390,347,473,366">
<area href="class_sc__PsiCCSD_T.html" shape="rect" coords="497,347,595,366">
<area href="class_sc__PsiSCF.html" shape="rect" coords="626,347,698,366">
<area href="class_sc__PsiCLHF.html" shape="rect" coords="575,414,658,432">
<area href="class_sc__PsiHSOSHF.html" shape="rect" coords="682,414,781,432">
<area href="class_sc__PsiUHF.html" shape="rect" coords="805,414,879,432">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::Wavefunction:<p><center><img src="class_sc__Wavefunction_coll_graph.gif" border="0" usemap="#sc::Wavefunction_coll_map" alt="Collaboration graph"></center>
<map name="sc::Wavefunction_coll_map">
<area href="class_sc__MolecularEnergy.html" shape="rect" coords="283,99,409,118">
<area href="class_sc__RefSCDimension.html" shape="rect" coords="26,70,151,89">
<area href="class_sc__Ref.html" shape="rect" coords="289,149,403,167">
<area href="class_sc__Ref.html" shape="rect" coords="262,213,430,231">
<area href="class_sc__Ref.html" shape="rect" coords="275,277,417,295">
<area href="class_sc__RefSCMatrix.html" shape="rect" coords="294,357,398,375">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__Wavefunction-members.html">List of all members.</a><table border=0 cellpadding=0 cellspacing=0>
<tr><td colspan=2><br><h2>Public Types</h2></td></tr>
<tr><td nowrap align=right valign=top>enum </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#s3">OrthogMethod</a> { <b>Symmetric</b> = 1,
<b>Canonical</b> = 2,
<b>GramSchmidt</b> = 3
}</td></tr>
<tr><td> </td><td><font size=-1><em>An enum for the types of orthogonalization.</em></font><br><br></td></tr>
<tr><td colspan=2><br><h2>Public Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="a0" doxytag="sc::Wavefunction::Wavefunction"></a>
</td><td valign=bottom><b>Wavefunction</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__Wavefunction.html#a1">Wavefunction</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::Wavefunction::~Wavefunction"></a>
virtual </td><td valign=bottom><b>~Wavefunction</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.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::Wavefunction::density"></a>
double </td><td valign=bottom><b>density</b> (const SCVector3 &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::Wavefunction::density_gradient"></a>
double </td><td valign=bottom><b>density_gradient</b> (const SCVector3 &,double *)</td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::Wavefunction::natural_orbital"></a>
double </td><td valign=bottom><b>natural_orbital</b> (const SCVector3 &r, int iorb)</td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::Wavefunction::natural_orbital_density"></a>
double </td><td valign=bottom><b>natural_orbital_density</b> (const SCVector3 &r, int orb, double *orbval=0)</td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::Wavefunction::orbital"></a>
double </td><td valign=bottom><b>orbital</b> (const SCVector3 &r, int iorb, const <a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> &orbs)</td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::Wavefunction::orbital_density"></a>
double </td><td valign=bottom><b>orbital_density</b> (const SCVector3 &r, int iorb, const <a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> &orbs, double *orbval=0)</td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::Wavefunction::charge"></a>
double </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a10">charge</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the charge.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::Wavefunction::nelectron"></a>
virtual int </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a11">nelectron</a> ()=0</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="a12" doxytag="sc::Wavefunction::density"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a12">density</a> ()=0</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="a13" doxytag="sc::Wavefunction::ao_density"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a13">ao_density</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the AO density.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::Wavefunction::natural_orbitals"></a>
virtual <a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a14">natural_orbitals</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the natural orbitals.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a15" doxytag="sc::Wavefunction::natural_density"></a>
virtual <a class="el" href="class_sc__RefDiagSCMatrix.html">RefDiagSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a15">natural_density</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the natural density (a diagonal matrix).</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a16" doxytag="sc::Wavefunction::spin_polarized"></a>
virtual int </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a16">spin_polarized</a> ()=0</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="a17" doxytag="sc::Wavefunction::alpha_density"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a17">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="a18" doxytag="sc::Wavefunction::beta_density"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a18">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="a19" doxytag="sc::Wavefunction::alpha_ao_density"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a19">alpha_ao_density</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return alpha electron densities in the AO basis.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a20" doxytag="sc::Wavefunction::beta_ao_density"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a20">beta_ao_density</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Return beta electron densities in the AO basis.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a21" doxytag="sc::Wavefunction::nao"></a>
virtual <a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a21">nao</a> (double *atom_charges=0)</td></tr>
<tr><td> </td><td><font size=-1><em>returns the ao to nao transformation matrix.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a22" doxytag="sc::Wavefunction::overlap"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a22">overlap</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the SO overlap matrix.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a23" doxytag="sc::Wavefunction::core_hamiltonian"></a>
virtual <a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a23">core_hamiltonian</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the SO core Hamiltonian.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a24" doxytag="sc::Wavefunction::ao_dimension"></a>
<a class="el" href="class_sc__RefSCDimension.html">RefSCDimension</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a24">ao_dimension</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Atomic orbital dimension.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a25" doxytag="sc::Wavefunction::so_dimension"></a>
<a class="el" href="class_sc__RefSCDimension.html">RefSCDimension</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a25">so_dimension</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Symmetry adapted orbital dimension.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a26" doxytag="sc::Wavefunction::oso_dimension"></a>
<a class="el" href="class_sc__RefSCDimension.html">RefSCDimension</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a26">oso_dimension</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Orthogonalized symmetry adapted orbital dimension.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a27" doxytag="sc::Wavefunction::basis_matrixkit"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__SCMatrixKit.html">SCMatrixKit</a>> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a27">basis_matrixkit</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a28" doxytag="sc::Wavefunction::basis"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a28">basis</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the basis set.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a29" doxytag="sc::Wavefunction::integral"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__Integral.html">Integral</a>> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a29">integral</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the integral evaluator.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a30" doxytag="sc::Wavefunction::symmetry_changed"></a>
void </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a30">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 class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a31">so_to_orthog_so</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns a matrix which does the default transform from SO's to orthogonal SO's.</em> <a href="#a31">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a32" doxytag="sc::Wavefunction::so_to_orthog_so_inverse"></a>
<a class="el" href="class_sc__RefSCMatrix.html">RefSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a32">so_to_orthog_so_inverse</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the inverse of the transformation returned by so_to_orthog_so.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a33" doxytag="sc::Wavefunction::orthog_method"></a>
<a class="el" href="class_sc__Wavefunction.html#s3">OrthogMethod</a> </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a33">orthog_method</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the orthogonalization method.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a34" doxytag="sc::Wavefunction::lindep_tol"></a>
double </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a34">lindep_tol</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the tolerance for linear dependencies.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a35">obsolete</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Marks all results as being out of date.</em> <a href="#a35">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a36" doxytag="sc::Wavefunction::print"></a>
void </td><td valign=bottom><a class="el" href="class_sc__Wavefunction.html#a36">print</a> (std::ostream &=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::Wavefunction::min_orthog_res"></a>
double </td><td valign=bottom><b>min_orthog_res</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="b1" doxytag="sc::Wavefunction::max_orthog_res"></a>
double </td><td valign=bottom><b>max_orthog_res</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="b2" doxytag="sc::Wavefunction::copy_orthog_info"></a>
void </td><td valign=bottom><b>copy_orthog_info</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< Wavefunction > &)</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::Wavefunction::debug_"></a>
int </td><td valign=bottom><b>debug_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
A <a class="el" href="class_sc__Wavefunction.html">Wavefunction</a> is a <a class="el" href="class_sc__MolecularEnergy.html">MolecularEnergy</a> that utilizies a <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a>.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a1" doxytag="sc::Wavefunction::Wavefunction"></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::Wavefunction::Wavefunction (
</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>basis</code><dd> Specifies a <a class="el" href="class_sc__GaussianBasisSet.html">GaussianBasisSet</a> object. There is no default.
<p>
<dt><code>integral</code><dd> Specifies an <a class="el" href="class_sc__Integral.html">Integral</a> object that computes the two electron integrals. The default is a <a class="el" href="class_sc__IntegralV3.html">IntegralV3</a> object.
<p>
<dt><code>orthog_method</code><dd> This is a string that specifies the orthogonalization method to be used. It can be one one canonical, gramschmidt, or symmetric. The default is symmetric.
<p>
<dt><code>lindep_tol</code><dd> The tolerance used to detect linearly dependent basis functions. The precise meaning depends on the orthogonalization method. The default value is 1e-8.
<p>
<dt><code>print_nao</code><dd> This specifies a boolean value. If true the natural atomic orbitals will be printed. Not all wavefunction will be able to do this. The default is false.
<p>
<dt><code>print_npa</code><dd> This specifies a boolean value. If true the natural population analysis will be printed. Not all wavefunction will be able to do this. The default is true if print_nao is true, otherwise it is false.
<p>
<dt><code>debug</code><dd> This integer can be used to produce output for debugging. The default is 0.
<p>
</dl>
</td>
</tr>
</table>
<hr><h2>Member Function Documentation</h2>
<a name="a35" doxytag="sc::Wavefunction::obsolete"></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::Wavefunction::obsolete (
</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>
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__Compute.html#a2">sc::Compute</a>.
<p>
Reimplemented in <a class="el" href="class_sc__MBPT2.html#a15">sc::MBPT2</a>, and <a class="el" href="class_sc__SCF.html#a13">sc::SCF</a>. </td>
</tr>
</table>
<a name="a3" doxytag="sc::Wavefunction::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::Wavefunction::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__MolecularEnergy.html#a4">sc::MolecularEnergy</a>.
<p>
Reimplemented in <a class="el" href="class_sc__MBPT2.html#a3">sc::MBPT2</a>, <a class="el" href="class_sc__PsiWavefunction.html#a3">sc::PsiWavefunction</a>, <a class="el" href="class_sc__PsiSCF.html#a3">sc::PsiSCF</a>, <a class="el" href="class_sc__PsiCCSD.html#a3">sc::PsiCCSD</a>, <a class="el" href="class_sc__PsiCCSD_T.html#a3">sc::PsiCCSD_T</a>, <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>, <a class="el" href="class_sc__UnrestrictedSCF.html#a3">sc::UnrestrictedSCF</a>, and <a class="el" href="class_sc__OneBodyWavefunction.html#a3">sc::OneBodyWavefunction</a>. </td>
</tr>
</table>
<a name="a31" doxytag="sc::Wavefunction::so_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::Wavefunction::so_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 a matrix which does the default transform from SO's to orthogonal SO's.
<p>
This could be either the symmetric or canonical orthogonalization matrix. The row dimension is SO and the column dimension is ortho SO. An operator <img align="top" src="form-64.gif">
in the ortho SO basis is given by <img align="top" src="form-65.gif">
where <img align="top" src="form-66.gif">
is the return value of this function. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="wfn_h-source.html">wfn.h</a></ul>
<hr>
<address>
<small>
Generated at Mon Oct 14 14:18:08 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
>
902
