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<h1>MPQC_IntegralEvaluator4_Impl.hh</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">// </span>
<a name="l00002"></a>00002 <span class="comment">// File:          MPQC_IntegralEvaluator4_Impl.hh</span>
<a name="l00003"></a>00003 <span class="comment">// Symbol:        MPQC.IntegralEvaluator4-v0.2</span>
<a name="l00004"></a>00004 <span class="comment">// Symbol Type:   class</span>
<a name="l00005"></a>00005 <span class="comment">// Babel Version: 0.10.2</span>
<a name="l00006"></a>00006 <span class="comment">// Description:   Server-side implementation for MPQC.IntegralEvaluator4</span>
<a name="l00007"></a>00007 <span class="comment">// </span>
<a name="l00008"></a>00008 <span class="comment">// WARNING: Automatically generated; only changes within splicers preserved</span>
<a name="l00009"></a>00009 <span class="comment">// </span>
<a name="l00010"></a>00010 <span class="comment">// babel-version = 0.10.2</span>
<a name="l00011"></a>00011 <span class="comment">// </span>
<a name="l00012"></a>00012 
<a name="l00013"></a>00013 <span class="preprocessor">#ifndef included_MPQC_IntegralEvaluator4_Impl_hh</span>
<a name="l00014"></a>00014 <span class="preprocessor"></span><span class="preprocessor">#define included_MPQC_IntegralEvaluator4_Impl_hh</span>
<a name="l00015"></a>00015 <span class="preprocessor"></span>
<a name="l00016"></a>00016 <span class="preprocessor">#ifndef included_sidl_cxx_hh</span>
<a name="l00017"></a>00017 <span class="preprocessor"></span><span class="preprocessor">#include "sidl_cxx.hh"</span>
<a name="l00018"></a>00018 <span class="preprocessor">#endif</span>
<a name="l00019"></a>00019 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_MPQC_IntegralEvaluator4_IOR_h</span>
<a name="l00020"></a>00020 <span class="preprocessor"></span><span class="preprocessor">#include "MPQC_IntegralEvaluator4_IOR.h"</span>
<a name="l00021"></a>00021 <span class="preprocessor">#endif</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span><span class="comment">// </span>
<a name="l00023"></a>00023 <span class="comment">// Includes for all method dependencies.</span>
<a name="l00024"></a>00024 <span class="comment">// </span>
<a name="l00025"></a>00025 <span class="preprocessor">#ifndef included_Chemistry_QC_GaussianBasis_DerivCenters_hh</span>
<a name="l00026"></a>00026 <span class="preprocessor"></span><span class="preprocessor">#include "Chemistry_QC_GaussianBasis_DerivCenters.hh"</span>
<a name="l00027"></a>00027 <span class="preprocessor">#endif</span>
<a name="l00028"></a>00028 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_Chemistry_QC_GaussianBasis_Molecular_hh</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#include "Chemistry_QC_GaussianBasis_Molecular.hh"</span>
<a name="l00030"></a>00030 <span class="preprocessor">#endif</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_MPQC_IntegralEvaluator4_hh</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span><span class="preprocessor">#include "MPQC_IntegralEvaluator4.hh"</span>
<a name="l00033"></a>00033 <span class="preprocessor">#endif</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_sidl_BaseInterface_hh</span>
<a name="l00035"></a>00035 <span class="preprocessor"></span><span class="preprocessor">#include "sidl_BaseInterface.hh"</span>
<a name="l00036"></a>00036 <span class="preprocessor">#endif</span>
<a name="l00037"></a>00037 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_sidl_ClassInfo_hh</span>
<a name="l00038"></a>00038 <span class="preprocessor"></span><span class="preprocessor">#include "sidl_ClassInfo.hh"</span>
<a name="l00039"></a>00039 <span class="preprocessor">#endif</span>
<a name="l00040"></a>00040 <span class="preprocessor"></span>
<a name="l00041"></a>00041 
<a name="l00042"></a>00042 <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._includes)</span>
<a name="l00043"></a>00043 <span class="preprocessor">#include &lt;chemistry/qc/basis/gaussbas.h&gt;</span>
<a name="l00044"></a>00044 <span class="preprocessor">#include &lt;chemistry/qc/intv3/cartitv3.h&gt;</span>
<a name="l00045"></a>00045 <span class="preprocessor">#include &lt;chemistry/qc/intv3/intv3.h&gt;</span>
<a name="l00046"></a>00046 <span class="preprocessor">#ifdef HAVE_CINTS</span>
<a name="l00047"></a>00047 <span class="preprocessor"></span><span class="preprocessor">  #include &lt;chemistry/qc/cints/cints.h&gt;</span>
<a name="l00048"></a>00048 <span class="preprocessor">#endif</span>
<a name="l00049"></a>00049 <span class="preprocessor"></span><span class="keyword">using namespace </span>sc;
<a name="l00050"></a>00050 <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._includes)</span>
<a name="l00051"></a>00051 
<a name="l00052"></a>00052 <span class="keyword">namespace </span>MPQC { 
<a name="l00053"></a>00053 
<a name="l00057"></a><a class="code" href="classMPQC_1_1IntegralEvaluator4__impl.html">00057</a>   <span class="keyword">class </span><a class="code" href="classMPQC_1_1IntegralEvaluator4__impl.html" title="Symbol &amp;quot;MPQC.IntegralEvaluator4&amp;quot; (version 0.2).">IntegralEvaluator4_impl</a>
<a name="l00058"></a>00058   <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._inherits)</span>
<a name="l00059"></a>00059 
<a name="l00070"></a>00070   <span class="comment">// Put additional inheritance here...</span>
<a name="l00071"></a>00071   <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._inherits)</span>
<a name="l00072"></a>00072   {
<a name="l00073"></a>00073 
<a name="l00074"></a>00074   <span class="keyword">private</span>:
<a name="l00075"></a>00075     <span class="comment">// Pointer back to IOR.</span>
<a name="l00076"></a>00076     <span class="comment">// Use this to dispatch back through IOR vtable.</span>
<a name="l00077"></a>00077     IntegralEvaluator4 <span class="keyword">self</span>;
<a name="l00078"></a>00078 
<a name="l00079"></a>00079     <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._implementation)</span>
<a name="l00080"></a>00080     Chemistry::Molecule molecule_;
<a name="l00081"></a>00081     std::string evaluator_label_;
<a name="l00082"></a>00082     <a class="code" href="classsc_1_1Ref.html">Ref&lt;sc::GaussianBasisSet&gt;</a> bs1_;
<a name="l00083"></a>00083     <a class="code" href="classsc_1_1Ref.html">Ref&lt;sc::GaussianBasisSet&gt;</a> bs2_;
<a name="l00084"></a>00084     <a class="code" href="classsc_1_1Ref.html">Ref&lt;sc::GaussianBasisSet&gt;</a> bs3_;
<a name="l00085"></a>00085     <a class="code" href="classsc_1_1Ref.html">Ref&lt;sc::GaussianBasisSet&gt;</a> bs4_;
<a name="l00086"></a>00086     <a class="code" href="classsc_1_1Ref.html">Ref&lt;sc::Integral&gt;</a> integral_;
<a name="l00087"></a>00087     <a class="code" href="classsc_1_1Ref.html">Ref&lt;sc::TwoBodyInt&gt;</a> eval_;
<a name="l00088"></a>00088     <a class="code" href="classsc_1_1Ref.html">Ref&lt;sc::TwoBodyDerivInt&gt;</a> deriv_eval_;
<a name="l00089"></a>00089     <span class="keywordtype">int</span> max_nshell4_;
<a name="l00090"></a>00090     sidl::array&lt;double&gt; sidl_buffer_;
<a name="l00091"></a>00091     <span class="keyword">const</span> <span class="keywordtype">double</span>* sc_buffer_;
<a name="l00092"></a>00092     <span class="keyword">enum</span> { two_body, two_body_deriv};
<a name="l00093"></a>00093     <span class="keywordtype">int</span> int_type_;
<a name="l00094"></a>00094     <span class="keywordtype">int</span> deriv_level_;
<a name="l00095"></a>00095     std::string package_;
<a name="l00096"></a>00096 
<a name="l00097"></a>00097     <span class="comment">// reorder stuff</span>
<a name="l00098"></a>00098     <span class="keywordtype">int</span> bufn_;
<a name="l00099"></a>00099     <span class="keywordtype">int</span> **reorder_;
<a name="l00100"></a>00100     <span class="keywordtype">double</span> *buf_;
<a name="l00101"></a>00101     <span class="keywordtype">double</span> *temp_buffer_;
<a name="l00102"></a>00102     <span class="keywordtype">int</span> index_, con2_offset_, con3_offset_, con4_offset_, con_offset_,
<a name="l00103"></a>00103         local2_offset_, local3_offset_, local4_offset_,
<a name="l00104"></a>00104         c1_base_, c2_base_, c3_base_, c4_base_,
<a name="l00105"></a>00105         s1_is_cart_, s2_is_cart_, s3_is_cart_, s4_is_cart_,
<a name="l00106"></a>00106         s1_nfunc_, s2_nfunc_, s3_nfunc_, s4_nfunc_,
<a name="l00107"></a>00107         nc1_, nc2_, nc3_, nc4_;
<a name="l00108"></a>00108     <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">sc::GaussianShell</a> *s1_, *s2_, *s3_, *s4_;
<a name="l00109"></a>00109 
<a name="l00110"></a>00110     <span class="keywordtype">void</span> reorder_intv3(int64_t,int64_t,int64_t,int64_t);
<a name="l00111"></a>00111     <span class="keywordtype">void</span> reorder_quartet( <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">sc::GaussianShell</a>*, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">sc::GaussianShell</a>*,
<a name="l00112"></a>00112                           <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">sc::GaussianShell</a>*, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">sc::GaussianShell</a>*,
<a name="l00113"></a>00113                           <span class="keywordtype">int</span>, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>, <span class="keywordtype">int</span> );
<a name="l00114"></a>00114     <span class="keywordtype">void</span> reorder_intv3_inline(int64_t,int64_t,int64_t,int64_t);
<a name="l00115"></a>00115     <span class="keywordtype">void</span> initialize_reorder_intv3();
<a name="l00116"></a>00116     <span class="keywordtype">void</span> reorder_c4(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00117"></a>00117     <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._implementation)</span>
<a name="l00118"></a>00118 
<a name="l00119"></a>00119   <span class="keyword">private</span>:
<a name="l00120"></a>00120     <span class="comment">// private default constructor (required)</span>
<a name="l00121"></a>00121     <a class="code" href="classMPQC_1_1IntegralEvaluator4__impl.html" title="Symbol &amp;quot;MPQC.IntegralEvaluator4&amp;quot; (version 0.2).">IntegralEvaluator4_impl</a>() 
<a name="l00122"></a>00122     {} 
<a name="l00123"></a>00123 
<a name="l00124"></a>00124   <span class="keyword">public</span>:
<a name="l00125"></a>00125     <span class="comment">// sidl constructor (required)</span>
<a name="l00126"></a>00126     <span class="comment">// Note: alternate Skel constructor doesn't call addref()</span>
<a name="l00127"></a>00127     <span class="comment">// (fixes bug #275)</span>
<a name="l00128"></a>00128     <a class="code" href="classMPQC_1_1IntegralEvaluator4__impl.html" title="Symbol &amp;quot;MPQC.IntegralEvaluator4&amp;quot; (version 0.2).">IntegralEvaluator4_impl</a>( <span class="keyword">struct</span> MPQC_IntegralEvaluator4__object * s ) : 
<a name="l00129"></a>00129       <span class="keyword">self</span>(s,<span class="keyword">true</span>) { _ctor(); }
<a name="l00130"></a>00130 
<a name="l00131"></a>00131     <span class="comment">// user defined construction</span>
<a name="l00132"></a>00132     <span class="keywordtype">void</span> _ctor();
<a name="l00133"></a>00133 
<a name="l00134"></a>00134     <span class="comment">// virtual destructor (required)</span>
<a name="l00135"></a>00135     <span class="keyword">virtual</span> ~<a class="code" href="classMPQC_1_1IntegralEvaluator4__impl.html" title="Symbol &amp;quot;MPQC.IntegralEvaluator4&amp;quot; (version 0.2).">IntegralEvaluator4_impl</a>() { _dtor(); }
<a name="l00136"></a>00136 
<a name="l00137"></a>00137     <span class="comment">// user defined destruction</span>
<a name="l00138"></a>00138     <span class="keywordtype">void</span> _dtor();
<a name="l00139"></a>00139 
<a name="l00140"></a>00140     <span class="comment">// static class initializer</span>
<a name="l00141"></a>00141     <span class="keyword">static</span> <span class="keywordtype">void</span> _load();
<a name="l00142"></a>00142 
<a name="l00143"></a>00143   <span class="keyword">public</span>:
<a name="l00144"></a>00144 
<a name="l00148"></a>00148     <span class="keywordtype">void</span>
<a name="l00149"></a>00149     <a class="code" href="classMPQC_1_1IntegralEvaluator4__impl.html#0ab3200474907b3fa32f401e9f50e870" title="user defined non-static method.">set_integral_package</a> (
<a name="l00150"></a>00150       <span class="comment">/* in */</span> const ::std::string&amp; label
<a name="l00151"></a>00151     )
<a name="l00152"></a>00152     <span class="keywordflow">throw</span> () 
<a name="l00153"></a>00153     ;
<a name="l00154"></a>00154 
<a name="l00155"></a>00155 
<a name="l00165"></a>00165     <span class="keywordtype">void</span>
<a name="l00166"></a>00166     <a class="code" href="classMPQC_1_1IntegralEvaluator4__impl.html#f71e6e653600ad1993e9ed53d8af3bc8" title="Initialize the evaluator.">initialize</a> (
<a name="l00167"></a>00167       <span class="comment">/* in */</span> ::Chemistry::QC::GaussianBasis::Molecular bs1,
<a name="l00168"></a>00168       <span class="comment">/* in */</span> ::Chemistry::QC::GaussianBasis::Molecular bs2,
<a name="l00169"></a>00169       <span class="comment">/* in */</span> ::Chemistry::QC::GaussianBasis::Molecular bs3,
<a name="l00170"></a>00170       <span class="comment">/* in */</span> ::Chemistry::QC::GaussianBasis::Molecular bs4,
<a name="l00171"></a>00171       <span class="comment">/* in */</span> const ::std::string&amp; label,
<a name="l00172"></a>00172       <span class="comment">/* in */</span> int64_t max_deriv
<a name="l00173"></a>00173     )
<a name="l00174"></a>00174     <span class="keywordflow">throw</span> () 
<a name="l00175"></a>00175     ;
<a name="l00176"></a>00176 
<a name="l00177"></a>00177 
<a name="l00182"></a>00182     <span class="keywordtype">void</span>*
<a name="l00183"></a>00183     <a class="code" href="classMPQC_1_1IntegralEvaluator4__impl.html#5cd1ae6ef410fdbec2bc404570b10a92" title="Get the buffer pointer.">get_buffer</a>() <span class="keywordflow">throw</span> () 
<a name="l00184"></a>00184     ;
<a name="l00185"></a>00185 
<a name="l00195"></a>00195     <span class="keywordtype">void</span>
<a name="l00196"></a>00196     <a class="code" href="classMPQC_1_1IntegralEvaluator4__impl.html#1a5c80ca20f35d1eeabcca6b6b15fe37" title="Compute a shell quartet of integrals.">compute</a> (
<a name="l00197"></a>00197       <span class="comment">/* in */</span> int64_t shellnum1,
<a name="l00198"></a>00198       <span class="comment">/* in */</span> int64_t shellnum2,
<a name="l00199"></a>00199       <span class="comment">/* in */</span> int64_t shellnum3,
<a name="l00200"></a>00200       <span class="comment">/* in */</span> int64_t shellnum4,
<a name="l00201"></a>00201       <span class="comment">/* in */</span> int64_t deriv_level,
<a name="l00202"></a>00202       <span class="comment">/* in */</span> ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
<a name="l00203"></a>00203     )
<a name="l00204"></a>00204     <span class="keywordflow">throw</span> () 
<a name="l00205"></a>00205     ;
<a name="l00206"></a>00206 
<a name="l00207"></a>00207 
<a name="l00219"></a>00219     ::sidl::array&lt;double&gt;
<a name="l00220"></a>00220     <a class="code" href="classMPQC_1_1IntegralEvaluator4__impl.html#b49a095505d3fcaeec7a137014d5a4e4" title="Compute a shell quartet of integrals and return as a borrowed sidl array.">compute_array</a> (
<a name="l00221"></a>00221       <span class="comment">/* in */</span> int64_t shellnum1,
<a name="l00222"></a>00222       <span class="comment">/* in */</span> int64_t shellnum2,
<a name="l00223"></a>00223       <span class="comment">/* in */</span> int64_t shellnum3,
<a name="l00224"></a>00224       <span class="comment">/* in */</span> int64_t shellnum4,
<a name="l00225"></a>00225       <span class="comment">/* in */</span> int64_t deriv_level,
<a name="l00226"></a>00226       <span class="comment">/* in */</span> ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
<a name="l00227"></a>00227     )
<a name="l00228"></a>00228     <span class="keywordflow">throw</span> () 
<a name="l00229"></a>00229     ;
<a name="l00230"></a>00230 
<a name="l00231"></a>00231   };  <span class="comment">// end class IntegralEvaluator4_impl</span>
<a name="l00232"></a>00232 
<a name="l00233"></a>00233 } <span class="comment">// end namespace MPQC</span>
<a name="l00234"></a>00234 
<a name="l00235"></a>00235 <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator4._misc)</span>
<a name="l00236"></a>00236 <span class="comment">// Put miscellaneous things here...</span>
<a name="l00237"></a>00237 <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator4._misc)</span>
<a name="l00238"></a>00238 
<a name="l00239"></a>00239 <span class="preprocessor">#endif</span>
</pre></div></div>
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