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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/>ECP_HEAD</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="26"><highlight class="normal"></highlight><highlight class="preprocessor">#define<sp/>ECP_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>
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<codeline lineno="31"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&lt;string&gt;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="32"><highlight class="normal"></highlight><highlight class="preprocessor">#include<sp/>&quot;config.hpp&quot;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="33"><highlight class="normal"></highlight></codeline>
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<codeline lineno="53" refid="structlibecpint_1_1_gaussian_e_c_p_1a75255bfcde88a8f3b3e56c316ec7a99c" 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_gaussian_e_c_p_1a75255bfcde88a8f3b3e56c316ec7a99c" kindref="member">n</ref>;<sp/></highlight></codeline>
<codeline lineno="54" refid="structlibecpint_1_1_gaussian_e_c_p_1a9933bcb032148c4152160a0b70521189" 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_gaussian_e_c_p_1a9933bcb032148c4152160a0b70521189" kindref="member">l</ref>;<sp/></highlight></codeline>
<codeline lineno="55" refid="structlibecpint_1_1_gaussian_e_c_p_1a89433d98899bfcf9e11c40590b9a585e" 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_gaussian_e_c_p_1a89433d98899bfcf9e11c40590b9a585e" kindref="member">a</ref>;<sp/></highlight></codeline>
<codeline lineno="56" refid="structlibecpint_1_1_gaussian_e_c_p_1a4899fa6262f84344b3d0f8c304c8e9f5" 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_gaussian_e_c_p_1a4899fa6262f84344b3d0f8c304c8e9f5" kindref="member">d</ref>;<sp/></highlight></codeline>
<codeline lineno="57"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="59"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_e_c_p_1a03dbff0cd12d8f70f04cfd509c3c8bdd" kindref="member">GaussianECP</ref>();<sp/></highlight></codeline>
<codeline lineno="60"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="68"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_e_c_p_1a03dbff0cd12d8f70f04cfd509c3c8bdd" kindref="member">GaussianECP</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_e_c_p_1a75255bfcde88a8f3b3e56c316ec7a99c" kindref="member">n</ref>,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_e_c_p_1a9933bcb032148c4152160a0b70521189" kindref="member">l</ref>,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_e_c_p_1a89433d98899bfcf9e11c40590b9a585e" kindref="member">a</ref>,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_e_c_p_1a4899fa6262f84344b3d0f8c304c8e9f5" kindref="member">d</ref>);</highlight></codeline>
<codeline lineno="69"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="71"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_e_c_p_1a03dbff0cd12d8f70f04cfd509c3c8bdd" kindref="member">GaussianECP</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_e_c_p" kindref="compound">GaussianECP</ref>&amp;<sp/>other);</highlight></codeline>
<codeline lineno="72"><highlight class="normal"><sp/><sp/><sp/><sp/>};</highlight></codeline>
<codeline lineno="73"><highlight class="normal"></highlight></codeline>
<codeline lineno="77" refid="structlibecpint_1_1_e_c_p" 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" kindref="compound">ECP</ref><sp/>{</highlight></codeline>
<codeline lineno="78" refid="structlibecpint_1_1_e_c_p_1a3934e012fdd055afbcb14d46174861c6" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;GaussianECP&gt;<sp/><ref refid="structlibecpint_1_1_e_c_p_1a3934e012fdd055afbcb14d46174861c6" kindref="member">gaussians</ref>;<sp/></highlight></codeline>
<codeline lineno="79" refid="structlibecpint_1_1_e_c_p_1a36dfdf88f34a7840e7cbfd57046571ad" 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_1a36dfdf88f34a7840e7cbfd57046571ad" kindref="member">N</ref>;<sp/></highlight></codeline>
<codeline lineno="80" refid="structlibecpint_1_1_e_c_p_1a1ca581f31fc7ac7a59dc9fe699caa9a7" 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_1a1ca581f31fc7ac7a59dc9fe699caa9a7" kindref="member">L</ref>;<sp/></highlight></codeline>
<codeline lineno="81" refid="structlibecpint_1_1_e_c_p_1a8fedd3e5bacafd322282a00804448232" 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_1a8fedd3e5bacafd322282a00804448232" kindref="member">atom_id</ref>;<sp/></highlight></codeline>
<codeline lineno="82" refid="structlibecpint_1_1_e_c_p_1a8072e7e01ac6f76d8b1a704581fcefd1" 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_1a8072e7e01ac6f76d8b1a704581fcefd1" kindref="member">min_exp</ref>;<sp/></highlight></codeline>
<codeline lineno="83" refid="structlibecpint_1_1_e_c_p_1a265c9db1f48ad60398265d29ac915457" 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_1a265c9db1f48ad60398265d29ac915457" kindref="member">min_exp_l</ref>[LIBECPINT_MAX_L+1];<sp/></highlight></codeline>
<codeline lineno="84" refid="structlibecpint_1_1_e_c_p_1ad2dd3b092c83374688c51093d824e6af" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_e_c_p_1ad2dd3b092c83374688c51093d824e6af" kindref="member">l_starts</ref>[LIBECPINT_MAX_L+2];<sp/></highlight></codeline>
<codeline lineno="85"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="86" refid="structlibecpint_1_1_e_c_p_1a180a9879527c372a58155240adf2c158" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::array&lt;double,<sp/>3&gt;<sp/><ref refid="structlibecpint_1_1_e_c_p_1a180a9879527c372a58155240adf2c158" kindref="member">center_</ref>;<sp/></highlight></codeline>
<codeline lineno="87"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="89"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_e_c_p_1af4dca32df3ef9f0b16c9942aebaa30b9" kindref="member">ECP</ref>();</highlight></codeline>
<codeline lineno="90"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="95"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_e_c_p_1af4dca32df3ef9f0b16c9942aebaa30b9" kindref="member">ECP</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>*_center);</highlight></codeline>
<codeline lineno="96"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="98"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_e_c_p_1af4dca32df3ef9f0b16c9942aebaa30b9" kindref="member">ECP</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref><sp/>&amp;other);</highlight></codeline>
<codeline lineno="99"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="108"><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_1ad2260227632e534423cbeb0bbd448ec9" kindref="member">addPrimitive</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>n,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><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"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>d,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">bool</highlight><highlight class="normal"><sp/>needSort<sp/>=<sp/></highlight><highlight class="keyword">true</highlight><highlight class="normal">);</highlight></codeline>
<codeline lineno="109"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="111" refid="structlibecpint_1_1_e_c_p_1a67b0097de7275b589d8fb104559c85f2" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/><ref refid="structlibecpint_1_1_e_c_p_1a67b0097de7275b589d8fb104559c85f2" kindref="member">center</ref>()</highlight><highlight class="keyword"><sp/>const<sp/></highlight><highlight class="normal">{<sp/></highlight><highlight class="keywordflow">return</highlight><highlight class="normal"><sp/>&amp;<ref refid="structlibecpint_1_1_e_c_p_1a180a9879527c372a58155240adf2c158" kindref="member">center_</ref>[0];<sp/>}</highlight></codeline>
<codeline lineno="112"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="114"><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_1a8806b1257ab2bcc65171c98e155293d7" kindref="member">setPos</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>x,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>y,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>z);</highlight></codeline>
<codeline lineno="115"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="117"><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_1a033d4d18c168f3052a298b1d32035dde" kindref="member">sort</ref>();<sp/></highlight></codeline>
<codeline lineno="118"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="124" refid="structlibecpint_1_1_e_c_p_1a9b17e65c73b6671205b3295e2d2c52f8" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_e_c_p" kindref="compound">GaussianECP</ref>&amp;<sp/><ref refid="structlibecpint_1_1_e_c_p_1a9b17e65c73b6671205b3295e2d2c52f8" kindref="member">getGaussian</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>i)<sp/>{<sp/></highlight><highlight class="keywordflow">return</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_1a3934e012fdd055afbcb14d46174861c6" kindref="member">gaussians</ref>[i];<sp/>}</highlight></codeline>
<codeline lineno="125" refid="structlibecpint_1_1_e_c_p_1a0f63ed68d975c8c4cbe782f6fea3dbed" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_e_c_p" kindref="compound">GaussianECP</ref>&amp;<sp/><ref refid="structlibecpint_1_1_e_c_p_1a0f63ed68d975c8c4cbe782f6fea3dbed" kindref="member">getGaussian</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>i)</highlight><highlight class="keyword"><sp/>const<sp/></highlight><highlight class="normal">{<sp/></highlight><highlight class="keywordflow">return</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_1a3934e012fdd055afbcb14d46174861c6" kindref="member">gaussians</ref>[i];<sp/>}</highlight></codeline>
<codeline lineno="128"><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_1a1eb8f3a9515a591efc9e3da28ba0a9c2" kindref="member">getN</ref>()</highlight><highlight class="keyword"><sp/>const<sp/></highlight><highlight class="normal">{<sp/></highlight><highlight class="keywordflow">return</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_1a36dfdf88f34a7840e7cbfd57046571ad" kindref="member">N</ref>;<sp/>}</highlight></codeline>
<codeline lineno="130"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="132"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">bool</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_1a6f3c3cbf7401f8559be5c0616f21cb2b" kindref="member">noType1</ref>()<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="133"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="140"><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_1ab39cb4ebd35a98586065f84271ac01aa" kindref="member">evaluate</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>r,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>l)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="141"><highlight class="normal"><sp/><sp/></highlight></codeline>
<codeline lineno="143" refid="structlibecpint_1_1_e_c_p_1a8c9d96f791a742fe18616c8361d6ad0b" 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_1a8c9d96f791a742fe18616c8361d6ad0b" kindref="member">getL</ref>()</highlight><highlight class="keyword"><sp/>const<sp/></highlight><highlight class="normal">{<sp/></highlight><highlight class="keywordflow">return</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_e_c_p_1a1ca581f31fc7ac7a59dc9fe699caa9a7" kindref="member">L</ref>;<sp/>}</highlight></codeline>
<codeline lineno="144"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="145"><highlight class="normal"><sp/><sp/><sp/><sp/>};</highlight></codeline>
<codeline lineno="146"><highlight class="normal"></highlight></codeline>
<codeline lineno="150" refid="classlibecpint_1_1_e_c_p_basis" 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_basis" kindref="compound">ECPBasis</ref><sp/>{</highlight></codeline>
<codeline lineno="151"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">private</highlight><highlight class="normal">:</highlight></codeline>
<codeline lineno="152" refid="classlibecpint_1_1_e_c_p_basis_1ace1af0a6c1ca994b54d877c32d47cec6" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;ECP&gt;<sp/><ref refid="classlibecpint_1_1_e_c_p_basis_1ace1af0a6c1ca994b54d877c32d47cec6" kindref="member">basis</ref>;<sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="153" refid="classlibecpint_1_1_e_c_p_basis_1a70460015e701f21f3736188d7fdfff54" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;int&gt;<sp/><ref refid="classlibecpint_1_1_e_c_p_basis_1a70460015e701f21f3736188d7fdfff54" kindref="member">atomList</ref>;<sp/></highlight></codeline>
<codeline lineno="154" refid="classlibecpint_1_1_e_c_p_basis_1a17a416202956ac683308a54816b9b0a7" 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_basis_1a17a416202956ac683308a54816b9b0a7" kindref="member">N</ref>;<sp/></highlight></codeline>
<codeline lineno="155" refid="classlibecpint_1_1_e_c_p_basis_1abeabb84d5402d144b288a9c17d8b1bf2" 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_basis_1abeabb84d5402d144b288a9c17d8b1bf2" kindref="member">maxL</ref>;<sp/></highlight></codeline>
<codeline lineno="156"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="157"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">public</highlight><highlight class="normal">:</highlight></codeline>
<codeline lineno="159"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="classlibecpint_1_1_e_c_p_basis_1ae8a0aec737135fbc3cb04db819f90d11" kindref="member">ECPBasis</ref>();<sp/></highlight></codeline>
<codeline lineno="160"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="162" refid="classlibecpint_1_1_e_c_p_basis_1a14e29c3855ad997b10c8e512bc63bdbc" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::map&lt;int,<sp/>int&gt;<sp/><ref refid="classlibecpint_1_1_e_c_p_basis_1a14e29c3855ad997b10c8e512bc63bdbc" kindref="member">core_electrons</ref>;</highlight></codeline>
<codeline lineno="163"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="169"><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_basis_1a291a8c9b89978f5ef18e13950ba0005e" kindref="member">addECP</ref>(</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/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>atom);</highlight></codeline>
<codeline lineno="170"><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/><ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref>&amp;<sp/><ref refid="classlibecpint_1_1_e_c_p_basis_1a4c1f64e6931407d02e3a4732e83c65b9" kindref="member">getECP</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>i);</highlight></codeline>
<codeline lineno="177"><highlight class="normal"><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/><ref refid="classlibecpint_1_1_e_c_p_basis_1a4c1f64e6931407d02e3a4732e83c65b9" kindref="member">getECP</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>i)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="184"><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_basis_1a55e30460bed3e1de7c04b7b6a8089c2e" kindref="member">getECPCore</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/><ref refid="namespaceunrol__radial_1a032ec358895dd239986cf46342a0de86" kindref="member">q</ref>)<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="185"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="190" refid="classlibecpint_1_1_e_c_p_basis_1a35a2fa42d1d1fd9b9418aa88c3fe6a4d" 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_basis_1a35a2fa42d1d1fd9b9418aa88c3fe6a4d" kindref="member">getAtom</ref>(</highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>i)</highlight><highlight class="keyword"><sp/>const<sp/></highlight><highlight class="normal">{<sp/></highlight><highlight class="keywordflow">return</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_basis_1a70460015e701f21f3736188d7fdfff54" kindref="member">atomList</ref>[i];<sp/>}</highlight></codeline>
<codeline lineno="191"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="193" refid="classlibecpint_1_1_e_c_p_basis_1af44efe193f718cef4986fccde8045c8a" 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_basis_1af44efe193f718cef4986fccde8045c8a" kindref="member">getMaxL</ref>()</highlight><highlight class="keyword"><sp/>const<sp/></highlight><highlight class="normal">{<sp/></highlight><highlight class="keywordflow">return</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_basis_1abeabb84d5402d144b288a9c17d8b1bf2" kindref="member">maxL</ref>;<sp/>}</highlight></codeline>
<codeline lineno="194"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="196" refid="classlibecpint_1_1_e_c_p_basis_1aa98f477ed0dee4a97de5f0178ade6409" 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_basis_1aa98f477ed0dee4a97de5f0178ade6409" kindref="member">getN</ref>()</highlight><highlight class="keyword"><sp/>const<sp/></highlight><highlight class="normal">{<sp/></highlight><highlight class="keywordflow">return</highlight><highlight class="normal"><sp/><ref refid="classlibecpint_1_1_e_c_p_basis_1a17a416202956ac683308a54816b9b0a7" kindref="member">N</ref>;<sp/>}</highlight></codeline>
<codeline lineno="197"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="203"><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_basis_1ae92974143d21b4cc19ef6afde7e54163" kindref="member">addECP_from_file</ref>(</highlight></codeline>
<codeline lineno="204"><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/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/><ref refid="namespaceunrol__radial_1a032ec358895dd239986cf46342a0de86" kindref="member">q</ref>,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/>std::array&lt;double,<sp/>3&gt;<sp/>&amp;<sp/>coords,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/>std::string<sp/>&amp;<sp/>filename);</highlight></codeline>
<codeline lineno="205"><highlight class="normal"><sp/><sp/><sp/><sp/>};</highlight></codeline>
<codeline lineno="206"><highlight class="normal"></highlight></codeline>
<codeline lineno="207"><highlight class="normal">}</highlight></codeline>
<codeline lineno="208"><highlight class="normal"></highlight></codeline>
<codeline lineno="209"><highlight class="normal"></highlight><highlight class="preprocessor">#endif</highlight></codeline>
    </programlisting>
    <location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/ecp.hpp"/>
  </compounddef>
</doxygen>
