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<hr><h1>sc::PsiWavefunction Class Reference</h1><a class="el" href="class_sc__PsiWavefunction.html">PsiWavefunction</a> is an abstract base for all Psi wave functions.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="psiwfn_h-source.html">psiwfn.h</a>></code>
<p>
Inheritance diagram for sc::PsiWavefunction<p><center><img src="class_sc__PsiWavefunction_inherit_graph.gif" border="0" usemap="#sc::PsiWavefunction_inherit_map" alt="Inheritance graph"></center>
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::PsiWavefunction:<p><center><img src="class_sc__PsiWavefunction_coll_graph.gif" border="0" usemap="#sc::PsiWavefunction_coll_map" alt="Collaboration graph"></center>
<map name="sc::PsiWavefunction_coll_map">
<area href="class_sc__Wavefunction.html" shape="rect" coords="439,224,546,243">
<area href="class_sc__MolecularEnergy.html" shape="rect" coords="14,111,139,130">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__PsiWavefunction-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> </td><td valign=bottom><a class="el" href="class_sc__PsiWavefunction.html#a0">PsiWavefunction</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="#a0">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::PsiWavefunction::PsiWavefunction"></a>
</td><td valign=bottom><b>PsiWavefunction</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::PsiWavefunction::~PsiWavefunction"></a>
</td><td valign=bottom><b>~PsiWavefunction</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__PsiWavefunction.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>virtual void </td><td valign=bottom><a class="el" href="class_sc__PsiWavefunction.html#a4">write_basic_input</a> (int conv)</td></tr>
<tr><td> </td><td><font size=-1><em>Writes out Psi input file entries specific to this <a class="el" href="class_sc__PsiWavefunction.html">PsiWavefunction</a>.</em> <a href="#a4">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__PsiWavefunction.html#a5">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="#a5">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::PsiWavefunction::print"></a>
void </td><td valign=bottom><a class="el" href="class_sc__PsiWavefunction.html#a6">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="a7" doxytag="sc::PsiWavefunction::density"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__PsiWavefunction.html#a7">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="a8" doxytag="sc::PsiWavefunction::nelectron"></a>
int </td><td valign=bottom><a class="el" href="class_sc__PsiWavefunction.html#a8">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="a9" doxytag="sc::PsiWavefunction::get_psi_exenv"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__PsiExEnv.html">PsiExEnv</a>> </td><td valign=bottom><a class="el" href="class_sc__PsiWavefunction.html#a9">get_psi_exenv</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return an associated <a class="el" href="class_sc__PsiExEnv.html">PsiExEnv</a> object.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::PsiWavefunction::get_psi_input"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__PsiInput.html">PsiInput</a>> </td><td valign=bottom><a class="el" href="class_sc__PsiWavefunction.html#a10">get_psi_input</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Return an associated <a class="el" href="class_sc__PsiInput.html">PsiInput</a> 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::PsiWavefunction::write_input"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__PsiWavefunction.html#b0">write_input</a> (int conv)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Prepares a complete Psi input file. The input file is assumed to have been opened.</em></font><br><br></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::PsiWavefunction::nirrep_"></a>
int </td><td valign=bottom><b>nirrep_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::PsiWavefunction::docc_"></a>
int* </td><td valign=bottom><b>docc_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n2" doxytag="sc::PsiWavefunction::socc_"></a>
int* </td><td valign=bottom><b>socc_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n3" doxytag="sc::PsiWavefunction::frozen_docc_"></a>
int* </td><td valign=bottom><b>frozen_docc_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n4" doxytag="sc::PsiWavefunction::frozen_uocc_"></a>
int* </td><td valign=bottom><b>frozen_uocc_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n5" doxytag="sc::PsiWavefunction::multp_"></a>
int </td><td valign=bottom><b>multp_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n6" doxytag="sc::PsiWavefunction::charge_"></a>
int </td><td valign=bottom><b>charge_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n7" doxytag="sc::PsiWavefunction::memory_"></a>
char* </td><td valign=bottom><b>memory_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="class_sc__PsiWavefunction.html">PsiWavefunction</a> is an abstract base for all Psi wave functions.
<p>
Its <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor is invoked by all <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructors of concrete implementations of <a class="el" href="class_sc__PsiWavefunction.html">PsiWavefunction</a>.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a0" doxytag="sc::PsiWavefunction::PsiWavefunction"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
<tr>
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<td nowrap valign="top"><b>
sc::PsiWavefunction::PsiWavefunction (
</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>psienv</code><dd> Specifies a <a class="el" href="class_sc__PsiExEnv.html">PsiExEnv</a> object. There is no default.
<p>
<dt><code>memory</code><dd> This integer specifies the amount of memory (in bytes) for Psi to use. The default is 2000000.
<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="a5" doxytag="sc::PsiWavefunction::compute"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
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<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
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<td nowrap valign="top"><b>
void sc::PsiWavefunction::compute (
</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>
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="a3" doxytag="sc::PsiWavefunction::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::PsiWavefunction::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__PsiSCF.html#a3">sc::PsiSCF</a>, <a class="el" href="class_sc__PsiCCSD.html#a3">sc::PsiCCSD</a>, and <a class="el" href="class_sc__PsiCCSD_T.html#a3">sc::PsiCCSD_T</a>. </td>
</tr>
</table>
<a name="a4" doxytag="sc::PsiWavefunction::write_basic_input"></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::PsiWavefunction::write_basic_input (
</b></td>
<td valign="bottom"><b>
int <em>conv</em> )<code> [virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<td>
</td>
<td>
<p>
Writes out Psi input file entries specific to this <a class="el" href="class_sc__PsiWavefunction.html">PsiWavefunction</a>.
<p>
The input file is assumed to have been opened.
<p>
Reimplemented in <a class="el" href="class_sc__PsiCLHF.html#a3">sc::PsiCLHF</a>, <a class="el" href="class_sc__PsiHSOSHF.html#a3">sc::PsiHSOSHF</a>, and <a class="el" href="class_sc__PsiUHF.html#a3">sc::PsiUHF</a>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="psiwfn_h-source.html">psiwfn.h</a></ul>
<hr>
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