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    <innerclass refid="classlibecpint_1_1_e_c_p_integral" prot="public">libecpint::ECPIntegral</innerclass>
    <innernamespace refid="namespacelibecpint">libecpint</innernamespace>
      <sectiondef kind="define">
      <memberdef kind="define" id="ecpint_8hpp_1a8546f51f524d0baff0bf3f3b321fbc9b" prot="public" static="no">
        <name>N_INDEX</name>
        <param><defname>l</defname></param>
        <param><defname>m</defname></param>
        <initializer>(((l+m)*(l+m+1))/2 + m)</initializer>
        <briefdescription>
<para>returns the index of the basis function with y,z angular momentum components l,m </para>
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        <detaileddescription>
        </detaileddescription>
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        </inbodydescription>
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<codeline lineno="1"><highlight class="comment">/*<sp/></highlight></codeline>
<codeline lineno="2"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>Copyright<sp/>(c)<sp/>2020<sp/>Robert<sp/>Shaw</highlight></codeline>
<codeline lineno="3"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>This<sp/>file<sp/>is<sp/>a<sp/>part<sp/>of<sp/>Libecpint.</highlight></codeline>
<codeline lineno="4"><highlight class="comment"><sp/>*</highlight></codeline>
<codeline lineno="5"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>Permission<sp/>is<sp/>hereby<sp/>granted,<sp/>free<sp/>of<sp/>charge,<sp/>to<sp/>any<sp/>person<sp/>obtaining</highlight></codeline>
<codeline lineno="6"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>a<sp/>copy<sp/>of<sp/>this<sp/>software<sp/>and<sp/>associated<sp/>documentation<sp/>files<sp/>(the</highlight></codeline>
<codeline lineno="7"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>&quot;Software&quot;),<sp/>to<sp/>deal<sp/>in<sp/>the<sp/>Software<sp/>without<sp/>restriction,<sp/>including</highlight></codeline>
<codeline lineno="8"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>without<sp/>limitation<sp/>the<sp/>rights<sp/>to<sp/>use,<sp/>copy,<sp/>modify,<sp/>merge,<sp/>publish,</highlight></codeline>
<codeline lineno="9"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>distribute,<sp/>sublicense,<sp/>and/or<sp/>sell<sp/>copies<sp/>of<sp/>the<sp/>Software,<sp/>and<sp/>to</highlight></codeline>
<codeline lineno="10"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>permit<sp/>persons<sp/>to<sp/>whom<sp/>the<sp/>Software<sp/>is<sp/>furnished<sp/>to<sp/>do<sp/>so,<sp/>subject<sp/>to</highlight></codeline>
<codeline lineno="11"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>the<sp/>following<sp/>conditions:</highlight></codeline>
<codeline lineno="12"><highlight class="comment"><sp/>*</highlight></codeline>
<codeline lineno="13"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>The<sp/>above<sp/>copyright<sp/>notice<sp/>and<sp/>this<sp/>permission<sp/>notice<sp/>shall<sp/>be</highlight></codeline>
<codeline lineno="14"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>included<sp/>in<sp/>all<sp/>copies<sp/>or<sp/>substantial<sp/>portions<sp/>of<sp/>the<sp/>Software.</highlight></codeline>
<codeline lineno="15"><highlight class="comment"><sp/>*</highlight></codeline>
<codeline lineno="16"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>THE<sp/>SOFTWARE<sp/>IS<sp/>PROVIDED<sp/>&quot;AS<sp/>IS&quot;,<sp/>WITHOUT<sp/>WARRANTY<sp/>OF<sp/>ANY<sp/>KIND,</highlight></codeline>
<codeline lineno="17"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>EXPRESS<sp/>OR<sp/>IMPLIED,<sp/>INCLUDING<sp/>BUT<sp/>NOT<sp/>LIMITED<sp/>TO<sp/>THE<sp/>WARRANTIES<sp/>OF</highlight></codeline>
<codeline lineno="18"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>MERCHANTABILITY,<sp/>FITNESS<sp/>FOR<sp/>A<sp/>PARTICULAR<sp/>PURPOSE<sp/>AND</highlight></codeline>
<codeline lineno="19"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>NONINFRINGEMENT.<sp/>IN<sp/>NO<sp/>EVENT<sp/>SHALL<sp/>THE<sp/>AUTHORS<sp/>OR<sp/>COPYRIGHT<sp/>HOLDERS<sp/>BE</highlight></codeline>
<codeline lineno="20"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>LIABLE<sp/>FOR<sp/>ANY<sp/>CLAIM,<sp/>DAMAGES<sp/>OR<sp/>OTHER<sp/>LIABILITY,<sp/>WHETHER<sp/>IN<sp/>AN<sp/>ACTION</highlight></codeline>
<codeline lineno="21"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>OF<sp/>CONTRACT,<sp/>TORT<sp/>OR<sp/>OTHERWISE,<sp/>ARISING<sp/>FROM,<sp/>OUT<sp/>OF<sp/>OR<sp/>IN<sp/>CONNECTION</highlight></codeline>
<codeline lineno="22"><highlight class="comment"><sp/>*<sp/><sp/><sp/><sp/><sp/><sp/>WITH<sp/>THE<sp/>SOFTWARE<sp/>OR<sp/>THE<sp/>USE<sp/>OR<sp/>OTHER<sp/>DEALINGS<sp/>IN<sp/>THE<sp/>SOFTWARE.</highlight></codeline>
<codeline lineno="23"><highlight class="comment"><sp/>*/</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="24"><highlight class="normal"></highlight></codeline>
<codeline lineno="25"><highlight class="normal"></highlight><highlight class="preprocessor">#ifndef<sp/>ECPINT_HEAD</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="26"><highlight class="normal"></highlight><highlight class="preprocessor">#define<sp/>ECPINT_HEAD</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="27"><highlight class="normal"></highlight></codeline>
<codeline lineno="28"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&lt;vector&gt;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="29"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&lt;array&gt;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="30"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&quot;<ref refid="multiarr_8hpp" kindref="compound">multiarr.hpp</ref>&quot;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="31"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&quot;<ref refid="gaussquad_8hpp" kindref="compound">gaussquad.hpp</ref>&quot;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="32"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&quot;<ref refid="ecp_8hpp" kindref="compound">ecp.hpp</ref>&quot;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="33"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&quot;<ref refid="bessel_8hpp" kindref="compound">bessel.hpp</ref>&quot;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="34"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&quot;<ref refid="radial_8hpp" kindref="compound">radial.hpp</ref>&quot;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="35"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&quot;<ref refid="angular_8hpp" kindref="compound">angular.hpp</ref>&quot;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="36"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&quot;<ref refid="gshell_8hpp" kindref="compound">gshell.hpp</ref>&quot;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="37"><highlight class="normal"></highlight></codeline>
<codeline lineno="38"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&quot;config.hpp&quot;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="39"><highlight class="normal"></highlight></codeline>
<codeline lineno="40"><highlight class="normal"></highlight><highlight class="keyword">namespace<sp/></highlight><highlight class="normal"><ref refid="namespacelibecpint" kindref="compound">libecpint</ref><sp/>{</highlight></codeline>
<codeline lineno="41"><highlight class="normal"></highlight></codeline>
<codeline lineno="43" refid="ecpint_8hpp_1a8546f51f524d0baff0bf3f3b321fbc9b" refkind="member"><highlight class="preprocessor">#define<sp/>N_INDEX(l,<sp/>m)<sp/>(((l+m)*(l+m+1))/2<sp/>+<sp/>m)</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="44"><highlight class="normal"></highlight></codeline>
<codeline lineno="56" refid="classlibecpint_1_1_e_c_p_integral" refkind="compound"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">class<sp/></highlight><highlight class="normal"><ref refid="classlibecpint_1_1_e_c_p_integral" kindref="compound">ECPIntegral</ref></highlight></codeline>
<codeline lineno="57"><highlight class="normal"><sp/><sp/><sp/><sp/>{</highlight></codeline>
<codeline lineno="58"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">private</highlight><highlight class="normal">:</highlight></codeline>
<codeline lineno="59" refid="classlibecpint_1_1_e_c_p_integral_1af9cee7a7a59bfa3ae1645d77b3fec7d6" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="classlibecpint_1_1_radial_integral" kindref="compound">RadialIntegral</ref><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1af9cee7a7a59bfa3ae1645d77b3fec7d6" kindref="member">radInts</ref>;<sp/></highlight></codeline>
<codeline lineno="60" refid="classlibecpint_1_1_e_c_p_integral_1a1d53a9bf47dfc66607950856e0f8f8b1" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="classlibecpint_1_1_angular_integral" kindref="compound">AngularIntegral</ref><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1a1d53a9bf47dfc66607950856e0f8f8b1" kindref="member">angInts</ref>;<sp/></highlight></codeline>
<codeline lineno="61"><highlight class="normal"></highlight></codeline>
<codeline lineno="62" refid="classlibecpint_1_1_e_c_p_integral_1a604134684da59d3654bd081db9e3be55" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">static</highlight><highlight class="normal"><sp/>constexpr<sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1a604134684da59d3654bd081db9e3be55" kindref="member">tolerance</ref><sp/>=<sp/>1e-12;</highlight></codeline>
<codeline lineno="63"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="65"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1a4659eadbdeaf45a872facaf1f88c5664" kindref="member">calcC</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>a,<sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>m,<sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>A)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="66"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="68" refid="classlibecpint_1_1_e_c_p_integral_1affb51c06d517d5fb762b486c572cfeca" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">static</highlight><highlight class="normal"><sp/>void(*<ref refid="classlibecpint_1_1_e_c_p_integral_1affb51c06d517d5fb762b486c572cfeca" kindref="member">QGEN</ref>[LIBECPINT_MAX_L+1][LIBECPINT_MAX_L+1][LIBECPINT_MAX_L+1])(</highlight></codeline>
<codeline lineno="69"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref>&amp;,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref>&amp;,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref>&amp;,</highlight></codeline>
<codeline lineno="70"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_five_index" kindref="compound">FiveIndex&lt;double&gt;</ref>&amp;,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_five_index" kindref="compound">FiveIndex&lt;double&gt;</ref>&amp;,</highlight></codeline>
<codeline lineno="71"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_two_index" kindref="compound">TwoIndex&lt;double&gt;</ref>&amp;,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_two_index" kindref="compound">TwoIndex&lt;double&gt;</ref>&amp;,</highlight></codeline>
<codeline lineno="72"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>double,<sp/>double,</highlight></codeline>
<codeline lineno="73"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_radial_integral" kindref="compound">RadialIntegral</ref>&amp;,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_angular_integral" kindref="compound">AngularIntegral</ref>&amp;,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_radial_integral_1_1_parameters" kindref="compound">RadialIntegral::Parameters</ref>&amp;,</highlight></codeline>
<codeline lineno="74"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_three_index" kindref="compound">ThreeIndex&lt;double&gt;</ref>&amp;);</highlight></codeline>
<codeline lineno="75"><highlight class="normal"></highlight></codeline>
<codeline lineno="76"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">public</highlight><highlight class="normal">:</highlight></codeline>
<codeline lineno="77" refid="classlibecpint_1_1_e_c_p_integral_1aae5da3068b091751bb508d88aed0fe01" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1aba908eb13b8af1c8e75985689e261b52" kindref="member">skipped</ref>,<sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1aae5da3068b091751bb508d88aed0fe01" kindref="member">zero</ref>,<sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1ad5e0dad126b9c0631dd3afe137c58d64" kindref="member">nonzero</ref>;</highlight></codeline>
<codeline lineno="78"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="85"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1ac87491d54072488ef0862d9e2d0b0853" kindref="member">makeC</ref>(<ref refid="structlibecpint_1_1_five_index" kindref="compound">FiveIndex&lt;double&gt;</ref><sp/>&amp;C,<sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>L,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>*A)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="86"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="93"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1ae5871ce6997e2893ff6a8bd24fe236b0" kindref="member">ECPIntegral</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>maxLB,<sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>maxLU,<sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>deriv=0);</highlight></codeline>
<codeline lineno="94"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="106"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1a06dd2e29925e83c5fe29b5d14eadf66b" kindref="member">type1</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref>&amp;<sp/>U,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellA,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellB,</highlight></codeline>
<codeline lineno="107"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_shell_pair_data" kindref="compound">ShellPairData</ref><sp/>&amp;data,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_five_index" kindref="compound">FiveIndex&lt;double&gt;</ref><sp/>&amp;CA,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_five_index" kindref="compound">FiveIndex&lt;double&gt;</ref><sp/>&amp;CB,</highlight></codeline>
<codeline lineno="108"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_radial_integral_1_1_parameters" kindref="compound">RadialIntegral::Parameters</ref><sp/>&amp;<sp/>parameters,<sp/><ref refid="structlibecpint_1_1_two_index" kindref="compound">TwoIndex&lt;double&gt;</ref><sp/>&amp;values)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="109"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="122"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1a5cc59f53c27c3e7c195afadf102cd394" kindref="member">type2</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>l,</highlight></codeline>
<codeline lineno="123"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref>&amp;<sp/>U,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellA,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellB,</highlight></codeline>
<codeline lineno="124"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_shell_pair_data" kindref="compound">ShellPairData</ref><sp/>&amp;data,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_five_index" kindref="compound">FiveIndex&lt;double&gt;</ref><sp/>&amp;CA,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_five_index" kindref="compound">FiveIndex&lt;double&gt;</ref><sp/>&amp;CB,</highlight></codeline>
<codeline lineno="125"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_radial_integral_1_1_parameters" kindref="compound">RadialIntegral::Parameters</ref><sp/>&amp;<sp/>parameters,<sp/><ref refid="structlibecpint_1_1_three_index" kindref="compound">ThreeIndex&lt;double&gt;</ref><sp/>&amp;values)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="126"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="127"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1a8f3537112c03c75e4745f57977b4e6ee" kindref="member">estimate_type2</ref>(</highlight></codeline>
<codeline lineno="128"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref>&amp;<sp/>U,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellA,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellB,</highlight></codeline>
<codeline lineno="129"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_shell_pair_data" kindref="compound">ShellPairData</ref><sp/>&amp;data,<sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/>results)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="130"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="142"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1aefe90ea26c932064396e5b1cafecdc7c" kindref="member">compute_shell_pair</ref>(</highlight></codeline>
<codeline lineno="143"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref><sp/>&amp;U,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellA,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellB,</highlight></codeline>
<codeline lineno="144"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_two_index" kindref="compound">TwoIndex&lt;double&gt;</ref><sp/>&amp;values,<sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>shiftA<sp/>=<sp/>0,<sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>shiftB<sp/>=<sp/>0)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="145"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="158"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1aed236dd4e66196f85bc11a398897602a" kindref="member">compute_shell_pair_derivative</ref>(</highlight></codeline>
<codeline lineno="159"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref><sp/>&amp;U,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellA,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellB,</highlight></codeline>
<codeline lineno="160"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::array&lt;<ref refid="structlibecpint_1_1_two_index" kindref="compound">TwoIndex&lt;double&gt;</ref>,<sp/>9&gt;<sp/>&amp;results)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="161"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="176"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1a7c15127045f4a6ea84d2440664ab659b" kindref="member">compute_shell_pair_second_derivative</ref>(</highlight></codeline>
<codeline lineno="177"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref><sp/>&amp;U,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellA,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellB,</highlight></codeline>
<codeline lineno="178"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::array&lt;<ref refid="structlibecpint_1_1_two_index" kindref="compound">TwoIndex&lt;double&gt;</ref>,<sp/>45&gt;<sp/>&amp;results)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="179"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="190"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1a6ec52d533d7359b4d5e824977ef4097e" kindref="member">left_shell_derivative</ref>(</highlight></codeline>
<codeline lineno="191"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref><sp/>&amp;U,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellA,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellB,</highlight></codeline>
<codeline lineno="192"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::array&lt;<ref refid="structlibecpint_1_1_two_index" kindref="compound">TwoIndex&lt;double&gt;</ref>,<sp/>3&gt;<sp/>&amp;results)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="193"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="204"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1aaa4a5ba77942b3f26e965ba3db90348f" kindref="member">left_shell_second_derivative</ref>(</highlight></codeline>
<codeline lineno="205"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref><sp/>&amp;U,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellA,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellB,</highlight></codeline>
<codeline lineno="206"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::array&lt;<ref refid="structlibecpint_1_1_two_index" kindref="compound">TwoIndex&lt;double&gt;</ref>,<sp/>6&gt;<sp/>&amp;results)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="207"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="218"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_integral_1a46cb1305f88bae416a513852fcfd0a9f" kindref="member">mixed_second_derivative</ref>(</highlight></codeline>
<codeline lineno="219"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref><sp/>&amp;U,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellA,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>&amp;shellB,</highlight></codeline>
<codeline lineno="220"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::array&lt;<ref refid="structlibecpint_1_1_two_index" kindref="compound">TwoIndex&lt;double&gt;</ref>,<sp/>9&gt;<sp/>&amp;results)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="221"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="222"><highlight class="normal"><sp/><sp/><sp/><sp/>};</highlight></codeline>
<codeline lineno="223"><highlight class="normal"></highlight></codeline>
<codeline lineno="224"><highlight class="normal">}</highlight></codeline>
<codeline lineno="225"><highlight class="normal"></highlight><highlight class="preprocessor">#endif</highlight></codeline>
    </programlisting>
    <location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/ecpint.hpp"/>
  </compounddef>
</doxygen>
