File: gshell_8cpp.xml

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<?xml version='1.0' encoding='UTF-8' standalone='no'?>
<doxygen xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="compound.xsd" version="1.8.20" xml:lang="en-US">
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    <compoundname>gshell.cpp</compoundname>
    <includes refid="gshell_8hpp" local="yes">gshell.hpp</includes>
    <incdepgraph>
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        <label>gshell.hpp</label>
        <link refid="gshell_8hpp"/>
        <childnode refid="3" relation="include">
        </childnode>
        <childnode refid="4" relation="include">
        </childnode>
      </node>
      <node id="3">
        <label>vector</label>
      </node>
      <node id="4">
        <label>array</label>
      </node>
      <node id="1">
        <label>/Users/robertshaw/devfiles/libecpint/src/lib/gshell.cpp</label>
        <link refid="gshell_8cpp"/>
        <childnode refid="2" relation="include">
        </childnode>
      </node>
    </incdepgraph>
    <innernamespace refid="namespacelibecpint">libecpint</innernamespace>
    <briefdescription>
    </briefdescription>
    <detaileddescription>
    </detaileddescription>
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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">#include<sp/>&quot;<ref refid="gshell_8hpp" kindref="compound">gshell.hpp</ref>&quot;</highlight><highlight class="normal"></highlight></codeline>
<codeline lineno="26"><highlight class="normal"></highlight></codeline>
<codeline lineno="27"><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="28"><highlight class="normal"></highlight></codeline>
<codeline lineno="29" refid="structlibecpint_1_1_gaussian_shell_1af65866f31703254b7733bbf9243dc62c" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1af65866f31703254b7733bbf9243dc62c" kindref="member">GaussianShell::GaussianShell</ref>(</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">int</highlight><highlight class="normal"><sp/>_l)<sp/>:<sp/>centerVec(A),<sp/>l(_l),<sp/>local_ptr(false),<sp/>min_exp(100.0)<sp/>{}</highlight></codeline>
<codeline lineno="30" refid="structlibecpint_1_1_gaussian_shell_1a0d0cdfb554bab380d017d834d1f8fd71" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1af65866f31703254b7733bbf9243dc62c" kindref="member">GaussianShell::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="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">int</highlight><highlight class="normal"><sp/>_l)<sp/>:<sp/>l(_l)<sp/>{</highlight></codeline>
<codeline lineno="31"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1abc5ea045734ff2cc0b09330786904e6b" kindref="member">centerVec</ref><sp/>=<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>;</highlight></codeline>
<codeline lineno="32"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a03985413f48acd6ded1e21bcfd7d361b" kindref="member">local_ptr</ref><sp/>=<sp/></highlight><highlight class="keyword">true</highlight><highlight class="normal">;</highlight></codeline>
<codeline lineno="33"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>[0]<sp/>=<sp/>A[0];</highlight></codeline>
<codeline lineno="34"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>[1]<sp/>=<sp/>A[1];</highlight></codeline>
<codeline lineno="35"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a07263b49e7a05fec696c523e5816e554" kindref="member">localCenter</ref>[2]<sp/>=<sp/>A[2];</highlight></codeline>
<codeline lineno="36"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1aa6aa70752f7dd2317a67327522971b87" kindref="member">min_exp</ref><sp/>=<sp/>100.0;</highlight></codeline>
<codeline lineno="37"><highlight class="normal"><sp/><sp/><sp/><sp/>}</highlight></codeline>
<codeline lineno="38"><highlight class="normal"></highlight></codeline>
<codeline lineno="39" refid="structlibecpint_1_1_gaussian_shell_1ad270e1f8bc33397b080644fceb6f4755" refkind="member"><highlight class="normal"><sp/><sp/><sp/><sp/></highlight><highlight class="keywordtype">void</highlight><highlight class="normal"><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1ad270e1f8bc33397b080644fceb6f4755" kindref="member">GaussianShell::addPrim</ref>(</highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>e,<sp/></highlight><highlight class="keyword">const</highlight><highlight class="normal"><sp/></highlight><highlight class="keywordtype">double</highlight><highlight class="normal"><sp/>c)<sp/>{</highlight></codeline>
<codeline lineno="40"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1ac05c0305dc8422cbdc94e668a5e9a09e" kindref="member">exps</ref>.push_back(e);</highlight></codeline>
<codeline lineno="41"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1a1a12d01b4556196b36b8df746fac403d" kindref="member">coeffs</ref>.push_back(c);</highlight></codeline>
<codeline lineno="42"><highlight class="normal"><sp/><sp/><sp/><sp/><sp/><sp/><sp/><sp/><ref refid="structlibecpint_1_1_gaussian_shell_1aa6aa70752f7dd2317a67327522971b87" kindref="member">min_exp</ref><sp/>=<sp/>e<sp/>&lt;<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1aa6aa70752f7dd2317a67327522971b87" kindref="member">min_exp</ref><sp/>?<sp/>e<sp/>:<sp/><ref refid="structlibecpint_1_1_gaussian_shell_1aa6aa70752f7dd2317a67327522971b87" kindref="member">min_exp</ref>;</highlight></codeline>
<codeline lineno="43"><highlight class="normal"><sp/><sp/><sp/><sp/>}</highlight></codeline>
<codeline lineno="44"><highlight class="normal"></highlight></codeline>
<codeline lineno="45"><highlight class="normal">}</highlight></codeline>
    </programlisting>
    <location file="/Users/robertshaw/devfiles/libecpint/src/lib/gshell.cpp"/>
  </compounddef>
</doxygen>