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    <innerclass refid="structlibecpint_1_1_e_c_p_integrator" prot="public">libecpint::ECPIntegrator</innerclass>
    <innernamespace refid="namespacelibecpint">libecpint</innernamespace>
      <sectiondef kind="define">
      <memberdef kind="define" id="api_8hpp_1a9c5be1c4ba084c752edba30f62c5da6d" prot="public" static="no">
        <name>H_START</name>
        <param><defname>i</defname></param>
        <param><defname>j</defname></param>
        <param><defname>N</defname></param>
        <initializer>(9*j + 3*(3*N-1)*i - (9*i*(i+1))/2 - 3)</initializer>
        <briefdescription>
<para>returns the index for the ij-th second derivative for a system with N atoms </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
        <inbodydescription>
        </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/>API_HEAD</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="26"><highlight class="normal"></highlight><highlight class="preprocessor">#define<sp/>API_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/>&lt;string&gt;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="31"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&lt;memory&gt;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="32"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&quot;<ref refid="ecpint_8hpp" kindref="compound">ecpint.hpp</ref>&quot;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="33"><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="34"><highlight class="normal"></highlight></codeline>
<codeline lineno="35"><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="36"><highlight class="normal"></highlight></codeline>
<codeline lineno="38" refid="api_8hpp_1a9c5be1c4ba084c752edba30f62c5da6d" refkind="member"><highlight class="preprocessor">#define<sp/>H_START(i,<sp/>j,<sp/>N)<sp/>(9*j<sp/>+<sp/>3*(3*N-1)*i<sp/>-<sp/>(9*i*(i+1))/2<sp/>-<sp/>3)</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="39"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="40" refid="namespacelibecpint_1a37d6807785ad49c55bbe8b56deab2be8" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/>constexpr<sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/><ref refid="namespacelibecpint_1a37d6807785ad49c55bbe8b56deab2be8" kindref="member">TWO_C_TOLERANCE</ref><sp/>=<sp/>1E-12;</highlight></codeline>
<codeline lineno="41"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="57" refid="structlibecpint_1_1_e_c_p_integrator" refkind="compound"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">struct<sp/></highlight><highlight class="normal"><ref refid="structlibecpint_1_1_e_c_p_integrator" kindref="compound">ECPIntegrator</ref><sp/>{</highlight></codeline>
<codeline lineno="58" refid="structlibecpint_1_1_e_c_p_integrator_1ac02c7727c7d543075c20c01a700a2013" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;GaussianShell&gt;<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1ac02c7727c7d543075c20c01a700a2013" kindref="member">shells</ref>;<sp/></highlight></codeline>
<codeline lineno="59" refid="structlibecpint_1_1_e_c_p_integrator_1a3a6607e0994d29857b8cf9f1976cdde5" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="classlibecpint_1_1_e_c_p_basis" kindref="compound">ECPBasis</ref><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a3a6607e0994d29857b8cf9f1976cdde5" kindref="member">ecps</ref>;<sp/></highlight></codeline>
<codeline lineno="60" refid="structlibecpint_1_1_e_c_p_integrator_1ae2533f7a48f4dcb1623d0714848caa91" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::shared_ptr&lt;ECPIntegral&gt;<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1ae2533f7a48f4dcb1623d0714848caa91" kindref="member">ecpint</ref>;<sp/></highlight></codeline>
<codeline lineno="61" refid="structlibecpint_1_1_e_c_p_integrator_1a808c40100c33f9c6697d3ecbd8932073" 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="structlibecpint_1_1_e_c_p_integrator_1a808c40100c33f9c6697d3ecbd8932073" kindref="member">maxLB</ref>;<sp/></highlight></codeline>
<codeline lineno="62" refid="structlibecpint_1_1_e_c_p_integrator_1aa44fa6cfb8034ccad41ce1c78bbe924d" 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="structlibecpint_1_1_e_c_p_integrator_1aa44fa6cfb8034ccad41ce1c78bbe924d" kindref="member">deriv</ref>;<sp/></highlight></codeline>
<codeline lineno="63" refid="structlibecpint_1_1_e_c_p_integrator_1a6ef18fd2dd9e4a4b6990256b4d8a0898" 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="structlibecpint_1_1_e_c_p_integrator_1a6ef18fd2dd9e4a4b6990256b4d8a0898" kindref="member">ncart</ref>;<sp/></highlight></codeline>
<codeline lineno="64" refid="structlibecpint_1_1_e_c_p_integrator_1ad1cd25c9adcb9eddb287337823410229" 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="structlibecpint_1_1_e_c_p_integrator_1ad1cd25c9adcb9eddb287337823410229" kindref="member">natoms</ref>;<sp/></highlight></codeline>
<codeline lineno="65" refid="structlibecpint_1_1_e_c_p_integrator_1af6de4a68a41bfc279353720ef65391d3" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1af6de4a68a41bfc279353720ef65391d3" kindref="member">min_alpha</ref>;<sp/></highlight></codeline>
<codeline lineno="66"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="67" refid="structlibecpint_1_1_e_c_p_integrator_1ae97cfac274e3cf027fee4c400be4a135" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">bool</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1ae97cfac274e3cf027fee4c400be4a135" kindref="member">ecp_is_set</ref>;<sp/></highlight></codeline>
<codeline lineno="68" refid="structlibecpint_1_1_e_c_p_integrator_1a0d3ba3a248daee1e500b5904e1e97884" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">bool</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a0d3ba3a248daee1e500b5904e1e97884" kindref="member">basis_is_set</ref>;<sp/></highlight></codeline>
<codeline lineno="69"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="73" refid="structlibecpint_1_1_e_c_p_integrator_1aae57803f1ae262344dcce39efd824a0f" refkind="member"><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/><ref refid="structlibecpint_1_1_e_c_p_integrator_1aae57803f1ae262344dcce39efd824a0f" kindref="member">integrals</ref>;<sp/></highlight></codeline>
<codeline lineno="74"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="79" refid="structlibecpint_1_1_e_c_p_integrator_1a8ea15ec1778be6d751557260c7140e9d" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;TwoIndex&lt;double&gt;&gt;<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a8ea15ec1778be6d751557260c7140e9d" kindref="member">first_derivs</ref>;</highlight></codeline>
<codeline lineno="80"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="88" refid="structlibecpint_1_1_e_c_p_integrator_1a9774436a43b703d14a06dfb03b87c387" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;TwoIndex&lt;double&gt;&gt;<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a9774436a43b703d14a06dfb03b87c387" kindref="member">second_derivs</ref>;<sp/></highlight></codeline>
<codeline lineno="89"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="92" refid="structlibecpint_1_1_e_c_p_integrator_1af6e771cf61b3df41aa66ed9442f5ba39" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1af6e771cf61b3df41aa66ed9442f5ba39" kindref="member">ECPIntegrator</ref>()<sp/>{<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1ae97cfac274e3cf027fee4c400be4a135" kindref="member">ecp_is_set</ref><sp/>=<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a0d3ba3a248daee1e500b5904e1e97884" kindref="member">basis_is_set</ref><sp/>=<sp/></highlight><highlight class="keyword">false</highlight><highlight class="normal">;<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a808c40100c33f9c6697d3ecbd8932073" kindref="member">maxLB</ref><sp/>=<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a6ef18fd2dd9e4a4b6990256b4d8a0898" kindref="member">ncart</ref><sp/>=<sp/>0;<sp/>}</highlight></codeline>
<codeline lineno="93"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="105"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1afe65e333e1269977c51b9e6a0bea7504" kindref="member">set_gaussian_basis</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>nshells,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/>coords,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/>exponents,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/>coefs,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal">*<sp/>ams,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal">*<sp/>shell_lengths);</highlight></codeline>
<codeline lineno="106"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="118"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1aae5464183e60a6d900080c901a9d5b7c" kindref="member">set_ecp_basis</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>necps,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/>coords,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/>exponents,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/>coefs,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal">*<sp/>ams,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal">*<sp/>ns,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal">*<sp/>shell_lengths);</highlight></codeline>
<codeline lineno="119"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="130"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a3e7ab8064d532345d5b2f2c5ae14b85a" kindref="member">set_ecp_basis_from_library</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>necps,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/>coords,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal">*<sp/>charges,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/>std::vector&lt;std::string&gt;<sp/>&amp;<sp/>names,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/>std::string<sp/>&amp;<sp/>share_dir);</highlight></codeline>
<codeline lineno="131"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="138"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a24c4f1a1c4edb03d7cc6ffa46cc8bb83" kindref="member">update_gaussian_basis_coords</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>nshells,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/>coords);</highlight></codeline>
<codeline lineno="139"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="146"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a87f44a065e7522b385c1486d618f7d6d" kindref="member">update_ecp_basis_coords</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>necps,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/>coords);</highlight></codeline>
<codeline lineno="147"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="153"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1af1c1b928e3ec5835f77fb45dc763a6ed" kindref="member">init</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>deriv_<sp/>=<sp/>0);</highlight></codeline>
<codeline lineno="154"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="159"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a976359474d2e8e171f47a8fc7cf7cd79" kindref="member">compute_integrals</ref>();</highlight></codeline>
<codeline lineno="160"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="164"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a21c6c8925b7e17761f2960e1145c8589" kindref="member">compute_first_derivs</ref>();</highlight></codeline>
<codeline lineno="165"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="170"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a305804a9bbc02bedfe95b7557c4b0b8d" kindref="member">compute_second_derivs</ref>();</highlight></codeline>
<codeline lineno="171"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="175" refid="structlibecpint_1_1_e_c_p_integrator_1a13c17ee1abc0f2a235d7d105ceea90a2" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::shared_ptr&lt;std::vector&lt;double&gt;&gt;<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a13c17ee1abc0f2a235d7d105ceea90a2" kindref="member">get_integrals</ref>()<sp/>{<sp/></highlight><highlight class="keywordflow">return</highlight><highlight class="normal"><sp/>std::make_shared&lt;std::vector&lt;double&gt;&gt;(<ref refid="structlibecpint_1_1_e_c_p_integrator_1aae57803f1ae262344dcce39efd824a0f" kindref="member">integrals</ref>.<ref refid="structlibecpint_1_1_two_index_1aeac1fc5f3983b9741fa4c7e5d8f6a7da" kindref="member">data</ref>);<sp/>}</highlight></codeline>
<codeline lineno="176"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="180" refid="structlibecpint_1_1_e_c_p_integrator_1a5e2237df9afff5f3c897afd64a2b7817" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;std::shared_ptr&lt;std::vector&lt;double&gt;&gt;&gt;<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a5e2237df9afff5f3c897afd64a2b7817" kindref="member">get_first_derivs</ref>()<sp/>{</highlight></codeline>
<codeline lineno="181"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;std::shared_ptr&lt;std::vector&lt;double&gt;&gt;&gt;<sp/>results;</highlight></codeline>
<codeline lineno="182"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordflow">for</highlight><highlight class="normal"><sp/>(</highlight><highlight class="keyword">auto</highlight><highlight class="normal">&amp;<sp/>v<sp/>:<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a8ea15ec1778be6d751557260c7140e9d" kindref="member">first_derivs</ref>)<sp/>results.push_back(std::make_shared&lt;std::vector&lt;double&gt;&gt;(v.data));</highlight></codeline>
<codeline lineno="183"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordflow">return</highlight><highlight class="normal"><sp/>results;</highlight></codeline>
<codeline lineno="184"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>}</highlight></codeline>
<codeline lineno="185"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="189" refid="structlibecpint_1_1_e_c_p_integrator_1a6f48f98e09ce42b688d68a02f660f1ed" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;std::shared_ptr&lt;std::vector&lt;double&gt;&gt;&gt;<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a6f48f98e09ce42b688d68a02f660f1ed" kindref="member">get_second_derivs</ref>()<sp/>{</highlight></codeline>
<codeline lineno="190"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;std::shared_ptr&lt;std::vector&lt;double&gt;&gt;&gt;<sp/>results;</highlight></codeline>
<codeline lineno="191"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordflow">for</highlight><highlight class="normal"><sp/>(</highlight><highlight class="keyword">auto</highlight><highlight class="normal">&amp;<sp/>v<sp/>:<sp/><ref refid="structlibecpint_1_1_e_c_p_integrator_1a9774436a43b703d14a06dfb03b87c387" kindref="member">second_derivs</ref>)<sp/>results.push_back(std::make_shared&lt;std::vector&lt;double&gt;&gt;(v.data));</highlight></codeline>
<codeline lineno="192"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordflow">return</highlight><highlight class="normal"><sp/>results;</highlight></codeline>
<codeline lineno="193"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>}</highlight></codeline>
<codeline lineno="194"><highlight class="normal"><sp/><sp/><sp/><sp/>};</highlight></codeline>
<codeline lineno="195"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="196"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/><ref refid="namespacelibecpint_1ad93011f81c46d555725bff0a0fc5aaf6" kindref="member">shell_bound</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>la,<sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>alpha,<sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>A2,<sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>eta);</highlight></codeline>
<codeline lineno="197"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="198"><highlight class="normal">}</highlight></codeline>
<codeline lineno="199"><highlight class="normal"></highlight></codeline>
<codeline lineno="200"><highlight class="normal"></highlight><highlight class="preprocessor">#endif</highlight></codeline>
    </programlisting>
    <location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/api.hpp"/>
  </compounddef>
</doxygen>
