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<div class="navpath"><b>MPQC</b>::<a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html">Chemistry_QC_Model_impl</a>
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<h1>MPQC::Chemistry_QC_Model_impl Class Reference</h1><!-- doxytag: class="MPQC::Chemistry_QC_Model_impl" -->Symbol "MPQC.Chemistry_QC_Model" (version 0.2).
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="MPQC__Chemistry__QC__Model__Impl_8hh_source.html">MPQC_Chemistry_QC_Model_Impl.hh</a>></code>
<p>
<p>
<a href="classMPQC_1_1Chemistry__QC__Model__impl-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="4c3b1385f61032120ca3a5f40d13b97f"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::Chemistry_QC_Model_impl" ref="4c3b1385f61032120ca3a5f40d13b97f" args="(struct MPQC_Chemistry_QC_Model__object *s)" -->
</td><td class="memItemRight" valign="bottom"><b>Chemistry_QC_Model_impl</b> (struct MPQC_Chemistry_QC_Model__object *s)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="db437fcbfee09a9b32ebed3b0d0dfda7"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::_ctor" ref="db437fcbfee09a9b32ebed3b0d0dfda7" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>_ctor</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="0a16dc6e6d37e5d38b13d48ea839cb61"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::_dtor" ref="0a16dc6e6d37e5d38b13d48ea839cb61" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>_dtor</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c6d49e342d7522383ec31dbff403be74"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::initialize_parsedkeyval" ref="c6d49e342d7522383ec31dbff403be74" args="(const ::std::string &keyword, const ::std::string &input)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#c6d49e342d7522383ec31dbff403be74">initialize_parsedkeyval</a> (const ::std::string &keyword, const ::std::string &input) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">user defined non-static method. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="10a6ab591af2b0d5ee2577e0bf8c3cbd"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::initialize_parsedkeyval_file" ref="10a6ab591af2b0d5ee2577e0bf8c3cbd" args="(const ::std::string &keyword, const ::std::string &filename)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#10a6ab591af2b0d5ee2577e0bf8c3cbd">initialize_parsedkeyval_file</a> (const ::std::string &keyword, const ::std::string &filename) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">user defined non-static method. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="fe1571580f71f4ab648c0fb923dc47e0"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::initialize_aggregatekeyval" ref="fe1571580f71f4ab648c0fb923dc47e0" args="(const ::std::string &keyword, const ::std::string &input, void *describedclass)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#fe1571580f71f4ab648c0fb923dc47e0">initialize_aggregatekeyval</a> (const ::std::string &keyword, const ::std::string &input, void *describedclass) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">user defined non-static method. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="93d11b6d33b57523017279b7f8f40c9e"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::initialize_pointer" ref="93d11b6d33b57523017279b7f8f40c9e" args="(void *ptr)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#93d11b6d33b57523017279b7f8f40c9e">initialize_pointer</a> (void *ptr) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">user defined non-static method. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#dd6b8f5f8665b15e1752a452ff54bc80">set_molecule</a> (::Chemistry::Molecule molecule) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Set the molecule. <a href="#dd6b8f5f8665b15e1752a452ff54bc80"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::Molecule </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#3440db8c2304e666a2bcfc2113d51336">get_molecule</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the molecule. <a href="#3440db8c2304e666a2bcfc2113d51336"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="87629779e2704379515d9d10beb4b925"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::get_energy" ref="87629779e2704379515d9d10beb4b925" args="()" -->
double </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#87629779e2704379515d9d10beb4b925">get_energy</a> () throw ( ::sidl::BaseException )</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">user defined non-static method. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#2e94f61c5d4f4d8ecd6f5edec27672aa">set_energy_accuracy</a> (double acc) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Sets the accuracy for subsequent energy calculations. <a href="#2e94f61c5d4f4d8ecd6f5edec27672aa"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#a036c0b8d5f24ed754de76544eef08fe">get_energy_accuracy</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the accuracy to which the energy is already computed. <a href="#a036c0b8d5f24ed754de76544eef08fe"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#96e230194d4a99e2c32088ce7811b2e4">set_do_energy</a> (bool doit) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">This allows a programmer to request that if any result is computed, then the energy is computed too. <a href="#96e230194d4a99e2c32088ce7811b2e4"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="043bce96aa9d1c3ff220a2dc6630d664"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::get_gradient" ref="043bce96aa9d1c3ff220a2dc6630d664" args="()" -->
::sidl::array< double > </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#043bce96aa9d1c3ff220a2dc6630d664">get_gradient</a> () throw ( ::sidl::BaseException )</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the Cartesian gradient. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#07d8bcae74ce149104d3592d7e750a12">set_gradient_accuracy</a> (double acc) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Sets the accuracy for subsequent gradient calculations. <a href="#07d8bcae74ce149104d3592d7e750a12"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#bef4de2f0519001560c2bf5b332e933f">get_gradient_accuracy</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the accuracy to which the gradient is already computed. <a href="#bef4de2f0519001560c2bf5b332e933f"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::sidl::array< double > </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#17c59dc88ffe143bb1707caa3330de28">get_hessian</a> () throw ( ::sidl::BaseException )</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the Cartesian Hessian. <a href="#17c59dc88ffe143bb1707caa3330de28"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#3fe68b5997e3724da3c3b5a57fbf95ce">set_hessian_accuracy</a> (double acc) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Sets the accuracy for subsequent Hessian calculations. <a href="#3fe68b5997e3724da3c3b5a57fbf95ce"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#e4e016e3d928fbfa5b66f53b448d27f6">get_hessian_accuracy</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the accuracy to which the Hessian is already computed. <a href="#e4e016e3d928fbfa5b66f53b448d27f6"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3e8186bdac17dcab0ca76178cda39b03"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::get_guess_hessian" ref="3e8186bdac17dcab0ca76178cda39b03" args="()" -->
::sidl::array< double > </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#3e8186bdac17dcab0ca76178cda39b03">get_guess_hessian</a> () throw ( ::sidl::BaseException )</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns a Cartesian guess Hessian. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#9cc3594d02dd543e569501c19af6396c">set_guess_hessian_accuracy</a> (double acc) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Sets the accuracy for subsequent guess Hessian calculations. <a href="#9cc3594d02dd543e569501c19af6396c"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#50826df91d52ffee09fcb3fac6d7815e">get_guess_hessian_accuracy</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the accuracy to which the guess Hessian is already computed. <a href="#50826df91d52ffee09fcb3fac6d7815e"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int32_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#6d9990719779980f7392f125feadbad8">finalize</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">This can be called when this Model object is no longer needed. <a href="#6d9990719779980f7392f125feadbad8"></a><br></td></tr>
<tr><td colspan="2"><br><h2>Static Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="478d701c348bb5eac1ac98039266afa2"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::_load" ref="478d701c348bb5eac1ac98039266afa2" args="()" -->
static void </td><td class="memItemRight" valign="bottom"><b>_load</b> ()</td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
Symbol "MPQC.Chemistry_QC_Model" (version 0.2).
<p>
<a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html" title="Symbol "MPQC.Chemistry_QC_Model" (version 0.2).">Chemistry_QC_Model_impl</a> implements a component interface for quanutm chemistry models.<p>
This is an implementation of a SIDL interface. The stub code is generated by the Babel tool. Do not make modifications outside of splicer blocks, as these will be lost. This is a server implementation for a Babel class, the Babel client code is provided by the cca-chem-generic package. <hr><h2>Member Function Documentation</h2>
<a class="anchor" name="6d9990719779980f7392f125feadbad8"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::finalize" ref="6d9990719779980f7392f125feadbad8" args="()" -->
<div class="memitem">
<div class="memproto">
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<td class="memname">int32_t MPQC::Chemistry_QC_Model_impl::finalize </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
This can be called when this Model object is no longer needed.
<p>
No other members may be called after finalize.
</div>
</div><p>
<a class="anchor" name="a036c0b8d5f24ed754de76544eef08fe"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::get_energy_accuracy" ref="a036c0b8d5f24ed754de76544eef08fe" args="()" -->
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<td class="memname">double MPQC::Chemistry_QC_Model_impl::get_energy_accuracy </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns the accuracy to which the energy is already computed.
<p>
The result is undefined if the energy has not already been computed. <dl class="return" compact><dt><b>Returns:</b></dt><dd>The energy accuracy. </dd></dl>
</div>
</div><p>
<a class="anchor" name="bef4de2f0519001560c2bf5b332e933f"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::get_gradient_accuracy" ref="bef4de2f0519001560c2bf5b332e933f" args="()" -->
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<td class="memname">double MPQC::Chemistry_QC_Model_impl::get_gradient_accuracy </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns the accuracy to which the gradient is already computed.
<p>
The result is undefined if the gradient has not already been computed. <dl class="return" compact><dt><b>Returns:</b></dt><dd>The current gradient accuracy. </dd></dl>
</div>
</div><p>
<a class="anchor" name="50826df91d52ffee09fcb3fac6d7815e"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::get_guess_hessian_accuracy" ref="50826df91d52ffee09fcb3fac6d7815e" args="()" -->
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<td class="memname">double MPQC::Chemistry_QC_Model_impl::get_guess_hessian_accuracy </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns the accuracy to which the guess Hessian is already computed.
<p>
The result is undefined if the guess Hessian has not already been computed. <dl class="return" compact><dt><b>Returns:</b></dt><dd>The guess hessian accuracy. </dd></dl>
</div>
</div><p>
<a class="anchor" name="17c59dc88ffe143bb1707caa3330de28"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::get_hessian" ref="17c59dc88ffe143bb1707caa3330de28" args="()" -->
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<td class="memname">::sidl::array<double> MPQC::Chemistry_QC_Model_impl::get_hessian </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ( ::sidl::BaseException )</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns the Cartesian Hessian.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>The Hessian. </dd></dl>
</div>
</div><p>
<a class="anchor" name="e4e016e3d928fbfa5b66f53b448d27f6"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::get_hessian_accuracy" ref="e4e016e3d928fbfa5b66f53b448d27f6" args="()" -->
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<td class="memname">double MPQC::Chemistry_QC_Model_impl::get_hessian_accuracy </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns the accuracy to which the Hessian is already computed.
<p>
The result is undefined if the Hessian has not already been computed.
</div>
</div><p>
<a class="anchor" name="3440db8c2304e666a2bcfc2113d51336"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::get_molecule" ref="3440db8c2304e666a2bcfc2113d51336" args="()" -->
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<td class="memname">::Chemistry::Molecule MPQC::Chemistry_QC_Model_impl::get_molecule </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns the molecule.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>The Molecule object. </dd></dl>
</div>
</div><p>
<a class="anchor" name="96e230194d4a99e2c32088ce7811b2e4"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::set_do_energy" ref="96e230194d4a99e2c32088ce7811b2e4" args="(bool doit)" -->
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<td class="memname">void MPQC::Chemistry_QC_Model_impl::set_do_energy </td>
<td>(</td>
<td class="paramtype">bool </td>
<td class="paramname"> <em>doit</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
This allows a programmer to request that if any result is computed, then the energy is computed too.
<p>
This allows, say, for a request for a gradient to cause the energy to be computed. This computed energy is cached and returned when the <a class="el" href="classMPQC_1_1Chemistry__QC__Model__impl.html#87629779e2704379515d9d10beb4b925" title="user defined non-static method.">get_energy()</a> member is called. <dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>doit</em> </td><td>Whether or not to compute the energy. </td></tr>
</table>
</dl>
</div>
</div><p>
<a class="anchor" name="2e94f61c5d4f4d8ecd6f5edec27672aa"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::set_energy_accuracy" ref="2e94f61c5d4f4d8ecd6f5edec27672aa" args="(double acc)" -->
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<td class="memname">void MPQC::Chemistry_QC_Model_impl::set_energy_accuracy </td>
<td>(</td>
<td class="paramtype">double </td>
<td class="paramname"> <em>acc</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Sets the accuracy for subsequent energy calculations.
<p>
<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>acc</em> </td><td>The new accuracy. </td></tr>
</table>
</dl>
</div>
</div><p>
<a class="anchor" name="07d8bcae74ce149104d3592d7e750a12"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::set_gradient_accuracy" ref="07d8bcae74ce149104d3592d7e750a12" args="(double acc)" -->
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<td class="memname">void MPQC::Chemistry_QC_Model_impl::set_gradient_accuracy </td>
<td>(</td>
<td class="paramtype">double </td>
<td class="paramname"> <em>acc</em> </td>
<td> ) </td>
<td> throw ()</td>
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<p>
Sets the accuracy for subsequent gradient calculations.
<p>
<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>acc</em> </td><td>The new accuracy for gradients. </td></tr>
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</dl>
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<a class="anchor" name="9cc3594d02dd543e569501c19af6396c"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::set_guess_hessian_accuracy" ref="9cc3594d02dd543e569501c19af6396c" args="(double acc)" -->
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<td class="memname">void MPQC::Chemistry_QC_Model_impl::set_guess_hessian_accuracy </td>
<td>(</td>
<td class="paramtype">double </td>
<td class="paramname"> <em>acc</em> </td>
<td> ) </td>
<td> throw ()</td>
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<p>
Sets the accuracy for subsequent guess Hessian calculations.
<p>
<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>acc</em> </td><td>The new accuracy for guess Hessians. </td></tr>
</table>
</dl>
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<a class="anchor" name="3fe68b5997e3724da3c3b5a57fbf95ce"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::set_hessian_accuracy" ref="3fe68b5997e3724da3c3b5a57fbf95ce" args="(double acc)" -->
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<td class="memname">void MPQC::Chemistry_QC_Model_impl::set_hessian_accuracy </td>
<td>(</td>
<td class="paramtype">double </td>
<td class="paramname"> <em>acc</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Sets the accuracy for subsequent Hessian calculations.
<p>
<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>acc</em> </td><td>The new accuracy for Hessians. </td></tr>
</table>
</dl>
</div>
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<a class="anchor" name="dd6b8f5f8665b15e1752a452ff54bc80"></a><!-- doxytag: member="MPQC::Chemistry_QC_Model_impl::set_molecule" ref="dd6b8f5f8665b15e1752a452ff54bc80" args="(::Chemistry::Molecule molecule)" -->
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<td class="memname">void MPQC::Chemistry_QC_Model_impl::set_molecule </td>
<td>(</td>
<td class="paramtype">::Chemistry::Molecule </td>
<td class="paramname"> <em>molecule</em> </td>
<td> ) </td>
<td> throw ()</td>
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<p>
Set the molecule.
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<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>molecule</em> </td><td>The new molecule. </td></tr>
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</dl>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="MPQC__Chemistry__QC__Model__Impl_8hh_source.html">MPQC_Chemistry_QC_Model_Impl.hh</a></ul>
</div>
<hr>
<address>
<small>
Generated at Wed Oct 14 14:12:12 2009 for <a
href="http://www.mpqc.org">MPQC</a>
2.3.1 using the documentation package <a
href="http://www.doxygen.org">Doxygen</a>
1.5.9.
</small>
</address>
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