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  <div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1SCF.html">SCF</a>
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<h1>sc::SCF Class Reference</h1><!-- doxytag: class="sc::SCF" --><!-- doxytag: inherits="sc::OneBodyWavefunction" -->The <a class="el" href="classsc_1_1SCF.html" title="The SCF class is the base for all classes that use a self-consistent field procedure...">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 &lt;<a class="el" href="scf_8h_source.html">scf.h</a>&gt;</code>
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Inheritance diagram for sc::SCF:</div>
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<p><center><img src="classsc_1_1SCF.png" usemap="#sc::SCF_map" border="0" alt=""></center>
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<p>
<a href="classsc_1_1SCF-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="c51ccd4dbbc52a3d979538d0bddb320b"></a><!-- doxytag: member="sc::SCF::SCF" ref="c51ccd4dbbc52a3d979538d0bddb320b" args="(StateIn &amp;)" -->
&nbsp;</td><td class="memItemRight" valign="bottom"><b>SCF</b> (<a class="el" href="classsc_1_1StateIn.html">StateIn</a> &amp;)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top">&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SCF.html#af37f4dca254c421ec26234b7950f75f">SCF</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> &gt; &amp;)</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">The <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.  <a href="#af37f4dca254c421ec26234b7950f75f"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SCF.html#6727cd4ce9c36a67f8a420c979721dec">save_data_state</a> (<a class="el" href="classsc_1_1StateOut.html">StateOut</a> &amp;)</td></tr>

<tr><td class="mdescLeft">&nbsp;</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="#6727cd4ce9c36a67f8a420c979721dec"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a>&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SCF.html#cad190c55838cf48a93b12c0aeb0d2da">oso_eigenvectors</a> ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.  <a href="#cad190c55838cf48a93b12c0aeb0d2da"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="classsc_1_1RefDiagSCMatrix.html">RefDiagSCMatrix</a>&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SCF.html#610f5444c2973912fb08f3141c4944a2">eigenvalues</a> ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Returns the MO basis eigenvalues.  <a href="#610f5444c2973912fb08f3141c4944a2"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c2ab47c731ca23298af2e25668f69cc8"></a><!-- doxytag: member="sc::SCF::spin_unrestricted" ref="c2ab47c731ca23298af2e25668f69cc8" args="()" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SCF.html#c2ab47c731ca23298af2e25668f69cc8">spin_unrestricted</a> ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Return 1 if the alpha orbitals are not equal to the beta orbitals. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d33fc9bb6fe6f08756448493a2c55e2a"></a><!-- doxytag: member="sc::SCF::n_fock_matrices" ref="d33fc9bb6fe6f08756448493a2c55e2a" args="() const =0" -->
virtual int&nbsp;</td><td class="memItemRight" valign="bottom"><b>n_fock_matrices</b> () const =0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9785250a52e85ab706780b3b68e27fc9"></a><!-- doxytag: member="sc::SCF::fock" ref="9785250a52e85ab706780b3b68e27fc9" args="(int)=0" -->
virtual <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a>&nbsp;</td><td class="memItemRight" valign="bottom"><b>fock</b> (int)=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3085107f98c0bb5dab51972b668fbf2b"></a><!-- doxytag: member="sc::SCF::effective_fock" ref="3085107f98c0bb5dab51972b668fbf2b" args="()=0" -->
virtual <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a>&nbsp;</td><td class="memItemRight" valign="bottom"><b>effective_fock</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="372192ad4839052437494fc710c55f27"></a><!-- doxytag: member="sc::SCF::one_body_energy" ref="372192ad4839052437494fc710c55f27" args="()" -->
virtual double&nbsp;</td><td class="memItemRight" valign="bottom"><b>one_body_energy</b> ()</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ac324a888260144ddff69d6befc1847c"></a><!-- doxytag: member="sc::SCF::two_body_energy" ref="ac324a888260144ddff69d6befc1847c" args="(double &amp;ec, double &amp;ex)" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>two_body_energy</b> (double &amp;ec, double &amp;ex)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top">void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SCF.html#7389e5956792af122d4dac8341842435">symmetry_changed</a> ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Call this if you have changed the molecular symmetry of the molecule contained by this <a class="el" href="classsc_1_1MolecularEnergy.html" title="The MolecularEnergy abstract class inherits from the Function class.">MolecularEnergy</a>.  <a href="#7389e5956792af122d4dac8341842435"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SCF.html#23f535268f36b17f41747333b17012e7">obsolete</a> ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Marks all results as being out of date.  <a href="#23f535268f36b17f41747333b17012e7"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3aafd1b2220eaae6e8fd5306c30bc3b7"></a><!-- doxytag: member="sc::SCF::print" ref="3aafd1b2220eaae6e8fd5306c30bc3b7" args="(std::ostream &amp;o=ExEnv::out0()) const " -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SCF.html#3aafd1b2220eaae6e8fd5306c30bc3b7">print</a> (std::ostream &amp;o=ExEnv::out0()) const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Print information about the object. <br></td></tr>
<tr><td colspan="2"><br><h2>Protected Types</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">enum &nbsp;</td><td class="memItemRight" valign="bottom"><b>Access</b> { <b>Read</b>, 
<b>Write</b>, 
<b>Accum</b>
 }</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="306398659de164168d09989c701f8fd7"></a><!-- doxytag: member="sc::SCF::init_threads" ref="306398659de164168d09989c701f8fd7" args="()" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>init_threads</b> ()</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="45137163d5dadc202398c48ffe89ea83"></a><!-- doxytag: member="sc::SCF::done_threads" ref="45137163d5dadc202398c48ffe89ea83" args="()" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>done_threads</b> ()</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top">virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SCF.html#d9e89b4cd32b77a2d9e7fb7d9be73164">compute</a> ()</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Recompute at least the results that have compute true and are not already computed.  <a href="#d9e89b4cd32b77a2d9e7fb7d9be73164"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="fd1550999ea8ee95cad32421cf5cb99f"></a><!-- doxytag: member="sc::SCF::compute_vector" ref="fd1550999ea8ee95cad32421cf5cb99f" args="(double &amp;, double enuclear)" -->
virtual double&nbsp;</td><td class="memItemRight" valign="bottom"><b>compute_vector</b> (double &amp;, double enuclear)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="2b58e654600981d6c217cf31b22a1de4"></a><!-- doxytag: member="sc::SCF::extrap_error" ref="2b58e654600981d6c217cf31b22a1de4" args="()" -->
virtual <a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1SCExtrapError.html">SCExtrapError</a> &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><b>extrap_error</b> ()</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="868acaf056ea146a08ea445d336f3d9c"></a><!-- doxytag: member="sc::SCF::compute_gradient" ref="868acaf056ea146a08ea445d336f3d9c" args="(const RefSCVector &amp;)" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>compute_gradient</b> (const <a class="el" href="classsc_1_1RefSCVector.html">RefSCVector</a> &amp;)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ffd75285771b9c13b5a3d1eb73abe92e"></a><!-- doxytag: member="sc::SCF::compute_hessian" ref="ffd75285771b9c13b5a3d1eb73abe92e" args="(const RefSymmSCMatrix &amp;)" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>compute_hessian</b> (const <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> &amp;)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="69e25ff5f816035fc12b2d847e5e160a"></a><!-- doxytag: member="sc::SCF::savestate_iter" ref="69e25ff5f816035fc12b2d847e5e160a" args="(int)" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>savestate_iter</b> (int)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="4695e17ede2691ee1c4a76f214f630b9"></a><!-- doxytag: member="sc::SCF::savestate_to_file" ref="4695e17ede2691ee1c4a76f214f630b9" args="(const std::string &amp;filename)" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>savestate_to_file</b> (const std::string &amp;filename)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="46110e30ec2eb2a4145a732e8e629fa9"></a><!-- doxytag: member="sc::SCF::init_pmax" ref="46110e30ec2eb2a4145a732e8e629fa9" args="(double *)" -->
signed char *&nbsp;</td><td class="memItemRight" valign="bottom"><b>init_pmax</b> (double *)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f74a5289c29d00be3b1f654776e29e59"></a><!-- doxytag: member="sc::SCF::get_local_data" ref="f74a5289c29d00be3b1f654776e29e59" args="(const RefSymmSCMatrix &amp;, double *&amp;, Access)" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a>&nbsp;</td><td class="memItemRight" valign="bottom"><b>get_local_data</b> (const <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> &amp;, double *&amp;, Access)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="004f513c117d3ee2e3601e592470aec0"></a><!-- doxytag: member="sc::SCF::initial_vector" ref="004f513c117d3ee2e3601e592470aec0" args="(int needv=1)" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>initial_vector</b> (int needv=1)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0fe1d058ce8b7398ccf072a37e3c61ca"></a><!-- doxytag: member="sc::SCF::init_mem" ref="0fe1d058ce8b7398ccf072a37e3c61ca" args="(int)" -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><b>init_mem</b> (int)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e44decbd28daf04a802b7578d3f2c17e"></a><!-- doxytag: member="sc::SCF::so_density" ref="e44decbd28daf04a802b7578d3f2c17e" args="(const RefSymmSCMatrix &amp;d, double occ, int alp=1)" -->
void&nbsp;</td><td class="memItemRight" valign="bottom"><b>so_density</b> (const <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a> &amp;d, double occ, int alp=1)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="867cb8101030aca187b2a3df87665e6a"></a><!-- doxytag: member="sc::SCF::read_occ" ref="867cb8101030aca187b2a3df87665e6a" args="(const Ref&lt; KeyVal &gt; &amp;, const char *name, int nirrep)" -->
int *&nbsp;</td><td class="memItemRight" valign="bottom"><b>read_occ</b> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> &gt; &amp;, const char *name, int nirrep)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="05e4a1ec5dd57aed649c34bc990222ed"></a><!-- doxytag: member="sc::SCF::set_occupations" ref="05e4a1ec5dd57aed649c34bc990222ed" args="(const RefDiagSCMatrix &amp;)=0" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>set_occupations</b> (const <a class="el" href="classsc_1_1RefDiagSCMatrix.html">RefDiagSCMatrix</a> &amp;)=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ae9edd09ecd0b682231f47f7c2119520"></a><!-- doxytag: member="sc::SCF::init_vector" ref="ae9edd09ecd0b682231f47f7c2119520" args="()=0" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>init_vector</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a4182690dad6120ae644bd8fb8db3a9a"></a><!-- doxytag: member="sc::SCF::done_vector" ref="a4182690dad6120ae644bd8fb8db3a9a" args="()=0" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>done_vector</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e9a31b5684503f681eeabe3bb4bbe6d6"></a><!-- doxytag: member="sc::SCF::new_density" ref="e9a31b5684503f681eeabe3bb4bbe6d6" args="()=0" -->
virtual double&nbsp;</td><td class="memItemRight" valign="bottom"><b>new_density</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ee55b1b9d79cd1dc665fff8f2c321fdf"></a><!-- doxytag: member="sc::SCF::reset_density" ref="ee55b1b9d79cd1dc665fff8f2c321fdf" args="()=0" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>reset_density</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="13de7e373ef63ac9715c54c0e21680ac"></a><!-- doxytag: member="sc::SCF::scf_energy" ref="13de7e373ef63ac9715c54c0e21680ac" args="()=0" -->
virtual double&nbsp;</td><td class="memItemRight" valign="bottom"><b>scf_energy</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="77c222acefc6936f9714d36e5a784d7d"></a><!-- doxytag: member="sc::SCF::extrap_data" ref="77c222acefc6936f9714d36e5a784d7d" args="()=0" -->
virtual <a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1SCExtrapData.html">SCExtrapData</a> &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><b>extrap_data</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="67b0536e41d2f4a89f834f682954e665"></a><!-- doxytag: member="sc::SCF::ao_fock" ref="67b0536e41d2f4a89f834f682954e665" args="(double accuracy)=0" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>ao_fock</b> (double accuracy)=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e9e065f7c5afab56887cf0b1ee057e3d"></a><!-- doxytag: member="sc::SCF::init_gradient" ref="e9e065f7c5afab56887cf0b1ee057e3d" args="()=0" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>init_gradient</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="839efe3b973c639f3dcde76a0af80a80"></a><!-- doxytag: member="sc::SCF::done_gradient" ref="839efe3b973c639f3dcde76a0af80a80" args="()=0" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>done_gradient</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="6698f50767daaad72f6a2e40d86316a5"></a><!-- doxytag: member="sc::SCF::lagrangian" ref="6698f50767daaad72f6a2e40d86316a5" args="()=0" -->
virtual <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a>&nbsp;</td><td class="memItemRight" valign="bottom"><b>lagrangian</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0c0dd61ea028ac443321c6a79fc1d88b"></a><!-- doxytag: member="sc::SCF::gradient_density" ref="0c0dd61ea028ac443321c6a79fc1d88b" args="()=0" -->
virtual <a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a>&nbsp;</td><td class="memItemRight" valign="bottom"><b>gradient_density</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8f1a1271a468b86c8848fdd8c76c0b28"></a><!-- doxytag: member="sc::SCF::two_body_deriv" ref="8f1a1271a468b86c8848fdd8c76c0b28" args="(double *)=0" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>two_body_deriv</b> (double *)=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0cec910ca02fab595349a33cbc7a2264"></a><!-- doxytag: member="sc::SCF::init_hessian" ref="0cec910ca02fab595349a33cbc7a2264" args="()=0" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>init_hessian</b> ()=0</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="68902d87c9e2fc33b6363bacfe75bb6f"></a><!-- doxytag: member="sc::SCF::done_hessian" ref="68902d87c9e2fc33b6363bacfe75bb6f" args="()=0" -->
virtual void&nbsp;</td><td class="memItemRight" valign="bottom"><b>done_hessian</b> ()=0</td></tr>

<tr><td colspan="2"><br><h2>Protected Attributes</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="be69ff8fc980a14736c59303a2673307"></a><!-- doxytag: member="sc::SCF::need_vec_" ref="be69ff8fc980a14736c59303a2673307" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>need_vec_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9660fe4e7b1e37c351c898526fd7daf6"></a><!-- doxytag: member="sc::SCF::compute_guess_" ref="9660fe4e7b1e37c351c898526fd7daf6" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>compute_guess_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e02027554811148d66f57f7ee7580caf"></a><!-- doxytag: member="sc::SCF::keep_guess_wfn_" ref="e02027554811148d66f57f7ee7580caf" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>keep_guess_wfn_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3bec312c2c206ab11ac0a37ce52ebee0"></a><!-- doxytag: member="sc::SCF::guess_wfn_" ref="3bec312c2c206ab11ac0a37ce52ebee0" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1OneBodyWavefunction.html">OneBodyWavefunction</a> &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><b>guess_wfn_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d9972bf36e0dfd7325913388a6357fdb"></a><!-- doxytag: member="sc::SCF::always_use_guess_wfn_" ref="d9972bf36e0dfd7325913388a6357fdb" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>always_use_guess_wfn_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a5bcf0600b6e7bfee49f8f5f2adda98f"></a><!-- doxytag: member="sc::SCF::extrap_" ref="a5bcf0600b6e7bfee49f8f5f2adda98f" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1SelfConsistentExtrapolation.html">SelfConsistentExtrapolation</a> &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><b>extrap_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="86978d9633962490c84d8afb9dfb60b6"></a><!-- doxytag: member="sc::SCF::accumdih_" ref="86978d9633962490c84d8afb9dfb60b6" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; AccumH &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><b>accumdih_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="aa806d6515e55b8662d9123f934fbbff"></a><!-- doxytag: member="sc::SCF::accumddh_" ref="aa806d6515e55b8662d9123f934fbbff" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; AccumH &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><b>accumddh_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="bdde39bd2f79a8afdbb318490c3358aa"></a><!-- doxytag: member="sc::SCF::maxiter_" ref="bdde39bd2f79a8afdbb318490c3358aa" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>maxiter_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="b0b3366f543c171e192aacd2ef8cc09e"></a><!-- doxytag: member="sc::SCF::dens_reset_freq_" ref="b0b3366f543c171e192aacd2ef8cc09e" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>dens_reset_freq_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="1288cf5040972f3c3f816428a3a1cc11"></a><!-- doxytag: member="sc::SCF::reset_occ_" ref="1288cf5040972f3c3f816428a3a1cc11" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>reset_occ_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="490e8eb702fcf685b144dbeb766a8508"></a><!-- doxytag: member="sc::SCF::local_dens_" ref="490e8eb702fcf685b144dbeb766a8508" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>local_dens_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8785058bb34732b1caf5932a05334188"></a><!-- doxytag: member="sc::SCF::storage_" ref="8785058bb34732b1caf5932a05334188" args="" -->
size_t&nbsp;</td><td class="memItemRight" valign="bottom"><b>storage_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="2bc6daad6f1f6140964a4b32f1ceca89"></a><!-- doxytag: member="sc::SCF::print_all_evals_" ref="2bc6daad6f1f6140964a4b32f1ceca89" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>print_all_evals_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="57114efcc0c7b6de4b705547426455a7"></a><!-- doxytag: member="sc::SCF::print_occ_evals_" ref="57114efcc0c7b6de4b705547426455a7" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>print_occ_evals_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="a9742760f8d09f9b66d1b18c0a0d2e01"></a><!-- doxytag: member="sc::SCF::level_shift_" ref="a9742760f8d09f9b66d1b18c0a0d2e01" args="" -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><b>level_shift_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="813acfb4e53a8b337495ddc88ce9048d"></a><!-- doxytag: member="sc::SCF::scf_grp_" ref="813acfb4e53a8b337495ddc88ce9048d" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1MessageGrp.html">MessageGrp</a> &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><b>scf_grp_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="470958c3c9429756184a40dda063ee49"></a><!-- doxytag: member="sc::SCF::threadgrp_" ref="470958c3c9429756184a40dda063ee49" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1ThreadGrp.html">ThreadGrp</a> &gt;&nbsp;</td><td class="memItemRight" valign="bottom"><b>threadgrp_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="72eaad4434b0171608101e0f9d909f70"></a><!-- doxytag: member="sc::SCF::local_" ref="72eaad4434b0171608101e0f9d909f70" args="" -->
int&nbsp;</td><td class="memItemRight" valign="bottom"><b>local_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ed5f3e9a40a132158861de6034fee133"></a><!-- doxytag: member="sc::SCF::tbis_" ref="ed5f3e9a40a132158861de6034fee133" args="" -->
<a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1TwoBodyInt.html">TwoBodyInt</a> &gt; *&nbsp;</td><td class="memItemRight" valign="bottom"><b>tbis_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="06dc72957a3818d520a9b49653560b30"></a><!-- doxytag: member="sc::SCF::previous_savestate_file_" ref="06dc72957a3818d520a9b49653560b30" args="" -->
std::string&nbsp;</td><td class="memItemRight" valign="bottom"><b>previous_savestate_file_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0baf343434c39066ec22a86ced2eeea9"></a><!-- doxytag: member="sc::SCF::oso_scf_vector_" ref="0baf343434c39066ec22a86ced2eeea9" args="" -->
<a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a>&nbsp;</td><td class="memItemRight" valign="bottom"><b>oso_scf_vector_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="57545f8f7324537d13d3d3291fd5fa8e"></a><!-- doxytag: member="sc::SCF::oso_scf_vector_beta_" ref="57545f8f7324537d13d3d3291fd5fa8e" args="" -->
<a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a>&nbsp;</td><td class="memItemRight" valign="bottom"><b>oso_scf_vector_beta_</b></td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="5b271ea082cf97a851e30bceb66493c8"></a><!-- doxytag: member="sc::SCF::hcore_" ref="5b271ea082cf97a851e30bceb66493c8" args="" -->
<a class="el" href="classsc_1_1RefSymmSCMatrix.html">RefSymmSCMatrix</a>&nbsp;</td><td class="memItemRight" valign="bottom"><b>hcore_</b></td></tr>

</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="classsc_1_1SCF.html" title="The SCF class is the base for all classes that use a self-consistent field procedure...">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 &amp; Destructor Documentation</h2>
<a class="anchor" name="af37f4dca254c421ec26234b7950f75f"></a><!-- doxytag: member="sc::SCF::SCF" ref="af37f4dca254c421ec26234b7950f75f" args="(const Ref&lt; KeyVal &gt; &amp;)" -->
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          <td class="memname">sc::SCF::SCF           </td>
          <td>(</td>
          <td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> &gt; &amp;&nbsp;</td>
          <td class="paramname">          </td>
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<p>
The <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. 
<p>
<dl>
<dt><code>maxiter</code></dt>
<dd>This integer specifies the maximum number of <a class="el" href="classsc_1_1SCF.html" title="The SCF class is the base for all classes that use a self-consistent field procedure...">SCF</a> iterations. The default is 40.<p>
</dd>
<dt><code>density_reset_frequency</code></dt>
<dd>This integer specifies how often, in term of <a class="el" href="classsc_1_1SCF.html" title="The SCF class is the base for all classes that use a self-consistent field procedure...">SCF</a> iterations, <img class="formulaInl" alt="$\Delta D$" src="form_59.png"> will be reset to <img class="formulaInl" alt="$D$" src="form_60.png">. The default is 10.<p>
</dd>
<dt><code>reset_occuptions</code></dt>
<dd>Reassign the occupations after each iteration based on the eigenvalues. This only has an effect for molecules with higher than <img class="formulaInl" alt="$C_1$" src="form_10.png"> symmetry. The default is false.<p>
</dd>
<dt><code>level_shift</code></dt>
<dd>The default is 0.<p>
</dd>
<dt><code>extrap</code></dt>
<dd>This specifies an object of type <a class="el" href="classsc_1_1SelfConsistentExtrapolation.html" title="The SelfConsistentExtrapolation abstract class is used to iteratively solve equations...">SelfConsistentExtrapolation</a>. The default is a <a class="el" href="classsc_1_1DIIS.html" title="The DIIS class provides DIIS extrapolation.">DIIS</a> object.<p>
</dd>
<dt><code>memory</code></dt>
<dd>The amount of memory that each processor may use. The default is 0 (minimal memory use).<p>
</dd>
<dt><code>local_density</code></dt>
<dd>If this is true, a local copy of the density and <img class="formulaInl" alt="$G$" src="form_61.png"> matrix will be made on all nodes, even if a distributed matrix specialization is used. The default is true.<p>
</dd>
<dt><code>guess_wavefunction</code></dt>
<dd>This specifies the initial guess for the solution to the <a class="el" href="classsc_1_1SCF.html" title="The SCF class is the base for all classes that use a self-consistent field procedure...">SCF</a> equations. This can be either a <a class="el" href="classsc_1_1OneBodyWavefunction.html" title="A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem...">OneBodyWavefunction</a> object or the name of file that contains the saved state of a <a class="el" href="classsc_1_1OneBodyWavefunction.html" title="A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem...">OneBodyWavefunction</a> object. By default the one-electron hamiltonian will be diagonalized to obtain the initial guess.<p>
</dd>
<dt><code>keep_guess_wavefunction</code></dt>
<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>
</dd>
<dt><code>always_use_guess_wavefunction</code></dt>
<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>
</dd>
<dt><code>print_evals</code></dt>
<dd>Takes a boolean value. If true, print all eigenvalues after the <a class="el" href="classsc_1_1SCF.html" title="The SCF class is the base for all classes that use a self-consistent field procedure...">SCF</a> procedure converges. Takes a boolean value. The default is false.<p>
</dd>
<dt><code>print_occ_evals</code></dt>
<dd>Takes a boolean value. If true, print the occupied eigenvalues after the <a class="el" href="classsc_1_1SCF.html" title="The SCF class is the base for all classes that use a self-consistent field procedure...">SCF</a> procedure converges. The default is false.<p>
</dd>
</dl>

</div>
</div><p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="d9e89b4cd32b77a2d9e7fb7d9be73164"></a><!-- doxytag: member="sc::SCF::compute" ref="d9e89b4cd32b77a2d9e7fb7d9be73164" args="()" -->
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          <td class="memname">virtual void sc::SCF::compute           </td>
          <td>(</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</td>
          <td><code> [protected, virtual]</code></td>
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<p>
Recompute at least the results that have compute true and are not already computed. 
<p>
This should only be called by Result's members. 
<p>Implements <a class="el" href="classsc_1_1Compute.html#33f07c9eb2bfeba367f24d537c28c462">sc::Compute</a>.</p>

</div>
</div><p>
<a class="anchor" name="610f5444c2973912fb08f3141c4944a2"></a><!-- doxytag: member="sc::SCF::eigenvalues" ref="610f5444c2973912fb08f3141c4944a2" args="()" -->
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          <td class="memname"><a class="el" href="classsc_1_1RefDiagSCMatrix.html">RefDiagSCMatrix</a> sc::SCF::eigenvalues           </td>
          <td>(</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</td>
          <td><code> [virtual]</code></td>
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<p>
Returns the MO basis eigenvalues. 
<p>

<p>Implements <a class="el" href="classsc_1_1OneBodyWavefunction.html#88f6859cf433ccb13707b519ce2f5a59">sc::OneBodyWavefunction</a>.</p>

<p>Reimplemented in <a class="el" href="classsc_1_1UnrestrictedSCF.html#725f4054717b8cab6d229654fc9ca3cc">sc::UnrestrictedSCF</a>.</p>

</div>
</div><p>
<a class="anchor" name="23f535268f36b17f41747333b17012e7"></a><!-- doxytag: member="sc::SCF::obsolete" ref="23f535268f36b17f41747333b17012e7" args="()" -->
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          <td class="memname">void sc::SCF::obsolete           </td>
          <td>(</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</td>
          <td><code> [virtual]</code></td>
        </tr>
      </table>
</div>
<div class="memdoc">

<p>
Marks all results as being out of date. 
<p>
Any subsequent access to results will cause <a class="el" href="classsc_1_1Compute.html#33f07c9eb2bfeba367f24d537c28c462" title="Recompute at least the results that have compute true and are not already computed...">Compute::compute()</a> to be called. 
<p>Reimplemented from <a class="el" href="classsc_1_1Wavefunction.html#595e2b893f887458c49b8872e4dde606">sc::Wavefunction</a>.</p>

</div>
</div><p>
<a class="anchor" name="cad190c55838cf48a93b12c0aeb0d2da"></a><!-- doxytag: member="sc::SCF::oso_eigenvectors" ref="cad190c55838cf48a93b12c0aeb0d2da" args="()" -->
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          <td class="memname"><a class="el" href="classsc_1_1RefSCMatrix.html">RefSCMatrix</a> sc::SCF::oso_eigenvectors           </td>
          <td>(</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</td>
          <td><code> [virtual]</code></td>
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<p>
Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix. 
<p>

<p>Implements <a class="el" href="classsc_1_1OneBodyWavefunction.html#f29bd379cc4a4296b5207900d126fde6">sc::OneBodyWavefunction</a>.</p>

</div>
</div><p>
<a class="anchor" name="6727cd4ce9c36a67f8a420c979721dec"></a><!-- doxytag: member="sc::SCF::save_data_state" ref="6727cd4ce9c36a67f8a420c979721dec" args="(StateOut &amp;)" -->
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          <td class="memname">void sc::SCF::save_data_state           </td>
          <td>(</td>
          <td class="paramtype"><a class="el" href="classsc_1_1StateOut.html">StateOut</a> &amp;&nbsp;</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</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_1OneBodyWavefunction.html#62df766f9b46b80b8a3621a8b1a21af8">sc::OneBodyWavefunction</a>.</p>

<p>Reimplemented in <a class="el" href="classsc_1_1CLKS.html#21169fdfeb5542a3de2f06b032cf98be">sc::CLKS</a>, <a class="el" href="classsc_1_1HSOSKS.html#67094f2afdf9dd47a3d345ecd9f20971">sc::HSOSKS</a>, <a class="el" href="classsc_1_1UKS.html#bc444eb2a0a436b8b976749a4d8cbbe1">sc::UKS</a>, <a class="el" href="classsc_1_1CLHF.html#026656bcfc805db12be4aab363e28ba3">sc::CLHF</a>, <a class="el" href="classsc_1_1CLSCF.html#3b61717415569b103548a6d68bb36086">sc::CLSCF</a>, <a class="el" href="classsc_1_1HSOSHF.html#93ad9532bd65a5f099e6018af63943f5">sc::HSOSHF</a>, <a class="el" href="classsc_1_1HSOSSCF.html#e8e0badd4f65c1bc1fc269f38afc2065">sc::HSOSSCF</a>, <a class="el" href="classsc_1_1UHF.html#103b404f8ec88592d21b6219ea003d92">sc::UHF</a>, and <a class="el" href="classsc_1_1UnrestrictedSCF.html#ea95a6a9cfe22d2e75a71365e5858e09">sc::UnrestrictedSCF</a>.</p>

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<a class="anchor" name="7389e5956792af122d4dac8341842435"></a><!-- doxytag: member="sc::SCF::symmetry_changed" ref="7389e5956792af122d4dac8341842435" args="()" -->
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          <td class="memname">void sc::SCF::symmetry_changed           </td>
          <td>(</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</td>
          <td><code> [virtual]</code></td>
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<p>
Call this if you have changed the molecular symmetry of the molecule contained by this <a class="el" href="classsc_1_1MolecularEnergy.html" title="The MolecularEnergy abstract class inherits from the Function class.">MolecularEnergy</a>. 
<p>

<p>Reimplemented from <a class="el" href="classsc_1_1OneBodyWavefunction.html#0de7f66bc51466614a4b4dc71e91ab16">sc::OneBodyWavefunction</a>.</p>

<p>Reimplemented in <a class="el" href="classsc_1_1CLSCF.html#d78b394fc002aca15a2a826ad72a118b">sc::CLSCF</a>, <a class="el" href="classsc_1_1HSOSSCF.html#b2b4b0016d3a733e98a205fd895ea9db">sc::HSOSSCF</a>, and <a class="el" href="classsc_1_1UnrestrictedSCF.html#fcc7f633b37a59e765647f8fd3cad315">sc::UnrestrictedSCF</a>.</p>

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<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="scf_8h_source.html">scf.h</a></ul>
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