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<div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1UHF.html">UHF</a>
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<h1>sc::UHF Class Reference</h1><!-- doxytag: class="sc::UHF" --><!-- doxytag: inherits="sc::UnrestrictedSCF" -->This provides an unrestricted Hartree-Fock implementation.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="uhf_8h_source.html">uhf.h</a>></code>
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Inheritance diagram for sc::UHF:</div>
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<p><center><img src="classsc_1_1UHF.png" usemap="#sc::UHF_map" border="0" alt=""></center>
<map name="sc::UHF_map">
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<p>
<a href="classsc_1_1UHF-members.html">List of all members.</a><table border="0" cellpadding="0" cellspacing="0">
<tr><td></td></tr>
<tr><td colspan="2"><br><h2>Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="78e306c1657ab54ee7d0cb8ea6b86297"></a><!-- doxytag: member="sc::UHF::UHF" ref="78e306c1657ab54ee7d0cb8ea6b86297" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>UHF</b> (<a class="el" href="classsc_1_1StateIn.html">StateIn</a> &)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1UHF.html#6b4760371b9b7c42e415228a1af47d40">UHF</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">The <a class="el" href="classsc_1_1UHF.html" title="This provides an unrestricted Hartree-Fock implementation.">UHF</a> <a class="el" href="classsc_1_1KeyVal.html" title="The KeyVal class is designed to simplify the process of allowing a user to specify...">KeyVal</a> constructor reads no keywords. <a href="#6b4760371b9b7c42e415228a1af47d40"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1UHF.html#103b404f8ec88592d21b6219ea003d92">save_data_state</a> (<a class="el" href="classsc_1_1StateOut.html">StateOut</a> &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a> CTOR initializes them. <a href="#103b404f8ec88592d21b6219ea003d92"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d6a55ef4d49801a875dcab9b753b2ddc"></a><!-- doxytag: member="sc::UHF::print" ref="d6a55ef4d49801a875dcab9b753b2ddc" args="(std::ostream &o=ExEnv::out0()) const " -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1UHF.html#d6a55ef4d49801a875dcab9b753b2ddc">print</a> (std::ostream &o=ExEnv::out0()) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Print information about the object. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="676d5d88de62c68eabcebcb5c0dec3cb"></a><!-- doxytag: member="sc::UHF::two_body_energy" ref="676d5d88de62c68eabcebcb5c0dec3cb" args="(double &ec, double &ex)" -->
void </td><td class="memItemRight" valign="bottom"><b>two_body_energy</b> (double &ec, double &ex)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1UHF.html#c8be0f88e0cd4b4220e3f9dda2efc0e7">value_implemented</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Information about the availability of values, gradients, and hessians. <a href="#c8be0f88e0cd4b4220e3f9dda2efc0e7"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="16e4b04c0d1350eb63efe5988af1d8eb"></a><!-- doxytag: member="sc::UHF::gradient_implemented" ref="16e4b04c0d1350eb63efe5988af1d8eb" args="() const " -->
int </td><td class="memItemRight" valign="bottom"><b>gradient_implemented</b> () const </td></tr>
<tr><td colspan="2"><br><h2>Protected Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="16a653c85b77bd0bb8efa0433bded93a"></a><!-- doxytag: member="sc::UHF::ao_fock" ref="16a653c85b77bd0bb8efa0433bded93a" args="(double accuracy)" -->
void </td><td class="memItemRight" valign="bottom"><b>ao_fock</b> (double accuracy)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="317a032f699029b6bad9c0d04ad0623f"></a><!-- doxytag: member="sc::UHF::two_body_deriv" ref="317a032f699029b6bad9c0d04ad0623f" args="(double *)" -->
void </td><td class="memItemRight" valign="bottom"><b>two_body_deriv</b> (double *)</td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
This provides an unrestricted Hartree-Fock implementation. <hr><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" name="6b4760371b9b7c42e415228a1af47d40"></a><!-- doxytag: member="sc::UHF::UHF" ref="6b4760371b9b7c42e415228a1af47d40" args="(const Ref< KeyVal > &)" -->
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<td class="memname">sc::UHF::UHF </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > & </td>
<td class="paramname"> </td>
<td> ) </td>
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<p>
The <a class="el" href="classsc_1_1UHF.html" title="This provides an unrestricted Hartree-Fock implementation.">UHF</a> <a class="el" href="classsc_1_1KeyVal.html" title="The KeyVal class is designed to simplify the process of allowing a user to specify...">KeyVal</a> constructor reads no keywords.
<p>
All necessary information is gathered by base class <a class="el" href="classsc_1_1KeyVal.html" title="The KeyVal class is designed to simplify the process of allowing a user to specify...">KeyVal</a> constructors.
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<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="103b404f8ec88592d21b6219ea003d92"></a><!-- doxytag: member="sc::UHF::save_data_state" ref="103b404f8ec88592d21b6219ea003d92" args="(StateOut &)" -->
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<td class="memname">void sc::UHF::save_data_state </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classsc_1_1StateOut.html">StateOut</a> & </td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
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<p>
Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">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="classsc_1_1UnrestrictedSCF.html#ea95a6a9cfe22d2e75a71365e5858e09">sc::UnrestrictedSCF</a>.</p>
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<a class="anchor" name="c8be0f88e0cd4b4220e3f9dda2efc0e7"></a><!-- doxytag: member="sc::UHF::value_implemented" ref="c8be0f88e0cd4b4220e3f9dda2efc0e7" args="() const " -->
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<td class="memname">int sc::UHF::value_implemented </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> const<code> [virtual]</code></td>
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<p>
Information about the availability of values, gradients, and hessians.
<p>
<p>Reimplemented from <a class="el" href="classsc_1_1Function.html#54f1ed14490ca8bc4658989d6a78c1dc">sc::Function</a>.</p>
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<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="uhf_8h_source.html">uhf.h</a></ul>
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