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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/>GSHELL_HEAD</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="26"><highlight class="normal"></highlight><highlight class="preprocessor">#define<sp/>GSHELL_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></codeline>
<codeline lineno="31"><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="32"><highlight class="normal"></highlight></codeline>
<codeline lineno="37" refid="structlibecpint_1_1_gaussian_shell" refkind="compound"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">struct<sp/></highlight><highlight class="normal"><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>{</highlight></codeline>
<codeline lineno="38" refid="structlibecpint_1_1_gaussian_shell_1ac05c0305dc8422cbdc94e668a5e9a09e" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;double&gt;<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1ac05c0305dc8422cbdc94e668a5e9a09e" kindref="member">exps</ref>;<sp/></highlight></codeline>
<codeline lineno="39" refid="structlibecpint_1_1_gaussian_shell_1a1a12d01b4556196b36b8df746fac403d" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>std::vector&lt;double&gt;<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a1a12d01b4556196b36b8df746fac403d" kindref="member">coeffs</ref>;<sp/></highlight></codeline>
<codeline lineno="40"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="42" refid="structlibecpint_1_1_gaussian_shell_1abc5ea045734ff2cc0b09330786904e6b" 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_shell_1abc5ea045734ff2cc0b09330786904e6b" kindref="member">centerVec</ref>;<sp/></highlight></codeline>
<codeline lineno="43" refid="structlibecpint_1_1_gaussian_shell_1a03985413f48acd6ded1e21bcfd7d361b" 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_gaussian_shell_1a03985413f48acd6ded1e21bcfd7d361b" kindref="member">local_ptr</ref>;<sp/></highlight></codeline>
<codeline lineno="44"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="46" refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" 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_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>[3];</highlight></codeline>
<codeline lineno="47"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="48" refid="structlibecpint_1_1_gaussian_shell_1aa6aa70752f7dd2317a67327522971b87" 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_shell_1aa6aa70752f7dd2317a67327522971b87" kindref="member">min_exp</ref>;<sp/></highlight></codeline>
<codeline lineno="49"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="50" refid="structlibecpint_1_1_gaussian_shell_1a562f34e1b1b992e0cffe3a1a0bcf69fc" 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_shell_1a562f34e1b1b992e0cffe3a1a0bcf69fc" kindref="member">l</ref>;<sp/></highlight></codeline>
<codeline lineno="51" refid="structlibecpint_1_1_gaussian_shell_1a68d5d174f719fc851e68022a225bcf21" 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_shell_1a68d5d174f719fc851e68022a225bcf21" kindref="member">atom_id</ref>;<sp/></highlight></codeline>
<codeline lineno="52"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="58"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1af65866f31703254b7733bbf9243dc62c" kindref="member">GaussianShell</ref>(</highlight><highlight class="keywordtype">double</highlight><highlight class="normal">*<sp/>A,<sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a562f34e1b1b992e0cffe3a1a0bcf69fc" kindref="member">l</ref>);</highlight></codeline>
<codeline lineno="59"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="65"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1af65866f31703254b7733bbf9243dc62c" kindref="member">GaussianShell</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/>std::array&lt;double,<sp/>3&gt;<sp/>&amp;<sp/>A,<sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a562f34e1b1b992e0cffe3a1a0bcf69fc" kindref="member">l</ref>);</highlight></codeline>
<codeline lineno="66"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="71" refid="structlibecpint_1_1_gaussian_shell_1a53e3854e0243272183ff783d5443aedd" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a53e3854e0243272183ff783d5443aedd" kindref="member">GaussianShell</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref>&amp;<sp/>other)<sp/>{<sp/></highlight></codeline>
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<codeline lineno="73"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a1a12d01b4556196b36b8df746fac403d" kindref="member">coeffs</ref><sp/>=<sp/>other.<ref refid="structlibecpint_1_1_gaussian_shell_1a1a12d01b4556196b36b8df746fac403d" kindref="member">coeffs</ref>;</highlight></codeline>
<codeline lineno="74"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1abc5ea045734ff2cc0b09330786904e6b" kindref="member">centerVec</ref><sp/>=<sp/>other.<ref refid="structlibecpint_1_1_gaussian_shell_1abc5ea045734ff2cc0b09330786904e6b" kindref="member">centerVec</ref>;</highlight></codeline>
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<codeline lineno="85"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>}<sp/></highlight></codeline>
<codeline lineno="86"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="92"><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_gaussian_shell_1ad270e1f8bc33397b080644fceb6f4755" kindref="member">addPrim</ref>(</highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a738b66cf3e241c179829616e400b845e" kindref="member">exp</ref>,<sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>c);</highlight></codeline>
<codeline lineno="93"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="95" refid="structlibecpint_1_1_gaussian_shell_1ad9e3f82004442f284beac5b246ae3f82" 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_shell_1ad9e3f82004442f284beac5b246ae3f82" kindref="member">nprimitive</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_gaussian_shell_1ac05c0305dc8422cbdc94e668a5e9a09e" kindref="member">exps</ref>.size();<sp/>}</highlight></codeline>
<codeline lineno="96"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="98" refid="structlibecpint_1_1_gaussian_shell_1ad2f43aaecabbb28ac93ccb327b6b181d" 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_shell_1ad2f43aaecabbb28ac93ccb327b6b181d" kindref="member">ncartesian</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_gaussian_shell_1a562f34e1b1b992e0cffe3a1a0bcf69fc" kindref="member">l</ref>+1)*(<ref refid="structlibecpint_1_1_gaussian_shell_1a562f34e1b1b992e0cffe3a1a0bcf69fc" kindref="member">l</ref>+2))/2;<sp/>}</highlight></codeline>
<codeline lineno="99"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="101" refid="structlibecpint_1_1_gaussian_shell_1a4516bca17cc123b121cc058052b56984" 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_shell_1a4516bca17cc123b121cc058052b56984" 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/><ref refid="structlibecpint_1_1_gaussian_shell_1abc5ea045734ff2cc0b09330786904e6b" kindref="member">centerVec</ref>;<sp/>};</highlight></codeline>
<codeline lineno="102"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="107" refid="structlibecpint_1_1_gaussian_shell_1a738b66cf3e241c179829616e400b845e" 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_shell_1a738b66cf3e241c179829616e400b845e" kindref="member">exp</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_gaussian_shell_1ac05c0305dc8422cbdc94e668a5e9a09e" kindref="member">exps</ref>[i];<sp/>}</highlight></codeline>
<codeline lineno="108"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="113" refid="structlibecpint_1_1_gaussian_shell_1aa05357293d4bdb6d482dbd55ac80a592" 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_shell_1aa05357293d4bdb6d482dbd55ac80a592" kindref="member">coef</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_gaussian_shell_1a1a12d01b4556196b36b8df746fac403d" kindref="member">coeffs</ref>[i];<sp/>}</highlight></codeline>
<codeline lineno="114"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="116" refid="structlibecpint_1_1_gaussian_shell_1a1b813a78cfad1112ac6dd4a18243f1e2" 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_shell_1a1b813a78cfad1112ac6dd4a18243f1e2" kindref="member">am</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_gaussian_shell_1a562f34e1b1b992e0cffe3a1a0bcf69fc" kindref="member">l</ref>;<sp/>}</highlight></codeline>
<codeline lineno="117"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="119" refid="structlibecpint_1_1_gaussian_shell_1ab1e7930b32e4ba26ee00e9747f19dca2" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1ab1e7930b32e4ba26ee00e9747f19dca2" kindref="member">copy</ref>()</highlight><highlight class="keyword"><sp/>const<sp/></highlight><highlight class="normal">{</highlight></codeline>
<codeline lineno="120"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell" kindref="compound">GaussianShell</ref><sp/>result(<ref refid="structlibecpint_1_1_gaussian_shell_1abc5ea045734ff2cc0b09330786904e6b" kindref="member">centerVec</ref>,<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a562f34e1b1b992e0cffe3a1a0bcf69fc" kindref="member">l</ref>);</highlight></codeline>
<codeline lineno="121"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>result.<ref refid="structlibecpint_1_1_gaussian_shell_1aa6aa70752f7dd2317a67327522971b87" kindref="member">min_exp</ref><sp/>=<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1aa6aa70752f7dd2317a67327522971b87" kindref="member">min_exp</ref>;</highlight></codeline>
<codeline lineno="122"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>result.<ref refid="structlibecpint_1_1_gaussian_shell_1a03985413f48acd6ded1e21bcfd7d361b" kindref="member">local_ptr</ref><sp/>=<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a03985413f48acd6ded1e21bcfd7d361b" kindref="member">local_ptr</ref>;</highlight></codeline>
<codeline lineno="123"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight><highlight class="keywordflow">if</highlight><highlight class="normal"><sp/>(<ref refid="structlibecpint_1_1_gaussian_shell_1a03985413f48acd6ded1e21bcfd7d361b" kindref="member">local_ptr</ref>)<sp/>{</highlight></codeline>
<codeline lineno="124"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>result.<ref refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>[0]<sp/>=<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>[0];</highlight></codeline>
<codeline lineno="125"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>result.<ref refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>[1]<sp/>=<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>[1];</highlight></codeline>
<codeline lineno="126"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>result.<ref refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>[2]<sp/>=<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>[2];</highlight></codeline>
<codeline lineno="127"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>result.<ref refid="structlibecpint_1_1_gaussian_shell_1abc5ea045734ff2cc0b09330786904e6b" kindref="member">centerVec</ref><sp/>=<sp/>result.<ref refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>;</highlight></codeline>
<codeline lineno="128"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>}</highlight></codeline>
<codeline lineno="129"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>result.<ref refid="structlibecpint_1_1_gaussian_shell_1ac05c0305dc8422cbdc94e668a5e9a09e" kindref="member">exps</ref><sp/>=<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1ac05c0305dc8422cbdc94e668a5e9a09e" kindref="member">exps</ref>;</highlight></codeline>
<codeline lineno="130"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>result.<ref refid="structlibecpint_1_1_gaussian_shell_1a1a12d01b4556196b36b8df746fac403d" kindref="member">coeffs</ref><sp/>=<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a1a12d01b4556196b36b8df746fac403d" kindref="member">coeffs</ref>;</highlight></codeline>
<codeline lineno="131"><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/>result;</highlight></codeline>
<codeline lineno="132"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/>}</highlight></codeline>
<codeline lineno="133"><highlight class="normal"><sp/><sp/><sp/><sp/>};</highlight></codeline>
<codeline lineno="134"><highlight class="normal"></highlight></codeline>
<codeline lineno="139" refid="structlibecpint_1_1_shell_pair_data" refkind="compound"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keyword">struct<sp/></highlight><highlight class="normal"><ref refid="structlibecpint_1_1_shell_pair_data" kindref="compound">ShellPairData</ref><sp/>{</highlight></codeline>
<codeline lineno="140" refid="structlibecpint_1_1_shell_pair_data_1a55c45f1c204af209b42a1b02697e4c1d" 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_shell_pair_data_1a55c45f1c204af209b42a1b02697e4c1d" kindref="member">LA</ref>;<sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="141" refid="structlibecpint_1_1_shell_pair_data_1ac5e107efbf69f950bb7e0bf70df1e1fc" 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_shell_pair_data_1ac5e107efbf69f950bb7e0bf70df1e1fc" kindref="member">LB</ref>;<sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="142" refid="structlibecpint_1_1_shell_pair_data_1ab98896b5598353c208092f517f500fc9" 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_shell_pair_data_1ab98896b5598353c208092f517f500fc9" kindref="member">maxLBasis</ref>;<sp/><sp/></highlight></codeline>
<codeline lineno="143" refid="structlibecpint_1_1_shell_pair_data_1a94ebbd7fee35f60f77492663e13e715f" 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_shell_pair_data_1a94ebbd7fee35f60f77492663e13e715f" kindref="member">ncartA</ref>;<sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="144" refid="structlibecpint_1_1_shell_pair_data_1a7375bb4a1a452df895172f9731c8fa32" 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_shell_pair_data_1a7375bb4a1a452df895172f9731c8fa32" kindref="member">ncartB</ref>;<sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="145" refid="structlibecpint_1_1_shell_pair_data_1ac43603240b081b43b4f512d1b1acc31a" 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_shell_pair_data_1ac43603240b081b43b4f512d1b1acc31a" kindref="member">A</ref>[3];<sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="146" refid="structlibecpint_1_1_shell_pair_data_1a20bca75c83dc42e380791903c829afce" 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_shell_pair_data_1a20bca75c83dc42e380791903c829afce" kindref="member">B</ref>[3];<sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="147" refid="structlibecpint_1_1_shell_pair_data_1a84c698aa2367eabcef0b4317c69f5a42" 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_shell_pair_data_1a84c698aa2367eabcef0b4317c69f5a42" kindref="member">A2</ref>;<sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="148" refid="structlibecpint_1_1_shell_pair_data_1a1fc38f370c8ff674e6cfeefeaf975088" 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_shell_pair_data_1a1fc38f370c8ff674e6cfeefeaf975088" kindref="member">Am</ref>;<sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="149" refid="structlibecpint_1_1_shell_pair_data_1a9600ebca9c4bcc09c6fdae223ec9fb09" 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_shell_pair_data_1a9600ebca9c4bcc09c6fdae223ec9fb09" kindref="member">B2</ref>;<sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="150" refid="structlibecpint_1_1_shell_pair_data_1ac062ca4fde545f74f14601cb6cac1587" 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_shell_pair_data_1ac062ca4fde545f74f14601cb6cac1587" kindref="member">Bm</ref>;<sp/><sp/><sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="151" refid="structlibecpint_1_1_shell_pair_data_1a3f78ab3a033791dbd8a6cd676c2a904d" 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_shell_pair_data_1a3f78ab3a033791dbd8a6cd676c2a904d" kindref="member">RAB2</ref>;<sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="152" refid="structlibecpint_1_1_shell_pair_data_1ab2f6be977b253b7726a8082af3ed00e8" 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_shell_pair_data_1ab2f6be977b253b7726a8082af3ed00e8" kindref="member">RABm</ref>;<sp/><sp/><sp/><sp/></highlight></codeline>
<codeline lineno="153" refid="structlibecpint_1_1_shell_pair_data_1aac24de62e12b6daa7c5f7280c50c26f0" 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_shell_pair_data_1aac24de62e12b6daa7c5f7280c50c26f0" kindref="member">A_on_ecp</ref>;<sp/><sp/></highlight></codeline>
<codeline lineno="154" refid="structlibecpint_1_1_shell_pair_data_1ad1041f05603bf28fcb8e29074702be18" 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_shell_pair_data_1ad1041f05603bf28fcb8e29074702be18" kindref="member">B_on_ecp</ref>;<sp/><sp/></highlight></codeline>
<codeline lineno="155"><highlight class="normal"><sp/><sp/><sp/><sp/>};</highlight></codeline>
<codeline lineno="156"><highlight class="normal"></highlight></codeline>
<codeline lineno="157"><highlight class="normal">}</highlight></codeline>
<codeline lineno="158"><highlight class="normal"></highlight></codeline>
<codeline lineno="159"><highlight class="normal"></highlight><highlight class="preprocessor">#endif</highlight></codeline>
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