File: structlibecpint_1_1_sum_term.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">
  <compounddef id="structlibecpint_1_1_sum_term" kind="struct" language="C++" prot="public">
    <compoundname>libecpint::SumTerm</compoundname>
    <includes refid="generate_8hpp" local="no">generate.hpp</includes>
      <sectiondef kind="public-attrib">
      <memberdef kind="variable" id="structlibecpint_1_1_sum_term_1acdd12a028ce09ff86ebce56c60a9a851" prot="public" static="no" mutable="no">
        <type><ref refid="namespacelibecpint_1a7676a778fedc78dfdc0495c3319a2730" kindref="member">Pair</ref></type>
        <definition>Pair libecpint::SumTerm::SA</definition>
        <argsstring></argsstring>
        <name>SA</name>
        <briefdescription>
<para>(l, m) for spherical harmonic on shellA </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="52" column="6" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="52" bodyend="-1"/>
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        <definition>Pair libecpint::SumTerm::SB</definition>
        <argsstring></argsstring>
        <name>SB</name>
        <briefdescription>
<para>(l, m) for spherical harmonic on shellB </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="53" column="6" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="53" bodyend="-1"/>
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      <memberdef kind="variable" id="structlibecpint_1_1_sum_term_1af395fd40d2608eda353e51724a49fce6" prot="public" static="no" mutable="no">
        <type><ref refid="namespacelibecpint_1af2651847fa01dec731554db1e7b273fd" kindref="member">Triple</ref></type>
        <definition>Triple libecpint::SumTerm::radial</definition>
        <argsstring></argsstring>
        <name>radial</name>
        <briefdescription>
<para>(N, l1, l2) radial integral required </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="54" column="8" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="54" bodyend="-1"/>
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        <type><ref refid="namespacelibecpint_1a4dc36ca1c5a9247d8bfaac304a7df40f" kindref="member">Quintuple</ref></type>
        <definition>Quintuple libecpint::SumTerm::CA</definition>
        <argsstring></argsstring>
        <name>CA</name>
        <briefdescription>
<para>(0, cartesian index, x, y, z) for binomial coefficient on shellA </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="55" column="11" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="55" bodyend="-1"/>
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      <memberdef kind="variable" id="structlibecpint_1_1_sum_term_1ae290762e1ba4fd9551a660240305ff92" prot="public" static="no" mutable="no">
        <type><ref refid="namespacelibecpint_1a4dc36ca1c5a9247d8bfaac304a7df40f" kindref="member">Quintuple</ref></type>
        <definition>Quintuple libecpint::SumTerm::CB</definition>
        <argsstring></argsstring>
        <name>CB</name>
        <briefdescription>
<para>(0, cartesian index, x, y, z) for binomial coefficient on shellB </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="56" column="11" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="56" bodyend="-1"/>
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      <memberdef kind="variable" id="structlibecpint_1_1_sum_term_1a9b9d5414d83dc3ec8661056d3185ebac" prot="public" static="no" mutable="no">
        <type>double</type>
        <definition>double libecpint::SumTerm::ang</definition>
        <argsstring></argsstring>
        <name>ang</name>
        <briefdescription>
<para>Value of product of angular integrals. </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="57" column="8" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="57" bodyend="-1"/>
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      <memberdef kind="variable" id="structlibecpint_1_1_sum_term_1ac62b5da10ab084cc182ef8c3d4a93aec" prot="public" static="no" mutable="no">
        <type>int</type>
        <definition>int libecpint::SumTerm::mu</definition>
        <argsstring></argsstring>
        <name>mu</name>
        <briefdescription>
<para>Value of mu, where the <ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref> ang. momentum is lam, and mu can range from -lam .. lam. </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="58" column="5" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="58" bodyend="-1"/>
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      <memberdef kind="variable" id="structlibecpint_1_1_sum_term_1a3fd014bcda389aedea86bf1a5a9b4e27" prot="public" static="no" mutable="no">
        <type>int</type>
        <definition>int libecpint::SumTerm::na</definition>
        <argsstring></argsstring>
        <name>na</name>
        <briefdescription>
<para>Index of cartesian function on shellA, in alpha order. </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="59" column="5" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="59" bodyend="-1"/>
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      <memberdef kind="variable" id="structlibecpint_1_1_sum_term_1ab415fd3701f506f0bac1df48ba5376e2" prot="public" static="no" mutable="no">
        <type>int</type>
        <definition>int libecpint::SumTerm::nb</definition>
        <argsstring></argsstring>
        <name>nb</name>
        <briefdescription>
<para>Index of cartesian function on shellB, in alpha order. </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="60" column="5" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="60" bodyend="-1"/>
      </memberdef>
      </sectiondef>
      <sectiondef kind="public-func">
      <memberdef kind="function" id="structlibecpint_1_1_sum_term_1a35693062da303112e9ef87378173ea2b" prot="public" static="no" const="yes" explicit="no" inline="yes" virt="non-virtual">
        <type>bool</type>
        <definition>bool libecpint::SumTerm::operator&lt;</definition>
        <argsstring>(const SumTerm &amp;s) const</argsstring>
        <name>operator&lt;</name>
        <param>
          <type>const <ref refid="structlibecpint_1_1_sum_term" kindref="compound">SumTerm</ref> &amp;</type>
          <declname>s</declname>
        </param>
        <briefdescription>
        </briefdescription>
        <detaileddescription>
<para>orders <ref refid="structlibecpint_1_1_sum_term" kindref="compound">SumTerm</ref>&apos;s by mu, then by radial indices, then by angular integral value <parameterlist kind="param"><parameteritem>
<parameternamelist>
<parametername>s</parametername>
</parameternamelist>
<parameterdescription>
<para>- term to compare with </para>
</parameterdescription>
</parameteritem>
</parameterlist>
<simplesect kind="return"><para>true if this term is less than the given term </para>
</simplesect>
</para>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="67" column="1" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="67" bodyend="75"/>
      </memberdef>
      <memberdef kind="function" id="structlibecpint_1_1_sum_term_1a8df4a27f67009537d91520791e6452ac" prot="public" static="no" const="yes" explicit="no" inline="yes" virt="non-virtual">
        <type>bool</type>
        <definition>bool libecpint::SumTerm::operator&lt;=</definition>
        <argsstring>(const SumTerm &amp;s) const</argsstring>
        <name>operator&lt;=</name>
        <param>
          <type>const <ref refid="structlibecpint_1_1_sum_term" kindref="compound">SumTerm</ref> &amp;</type>
          <declname>s</declname>
        </param>
        <briefdescription>
        </briefdescription>
        <detaileddescription>
<para><simplesect kind="return"><para>true if this term is less than or equal to the given term </para>
</simplesect>
</para>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="78" column="1" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="78" bodyend="80"/>
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      <memberdef kind="function" id="structlibecpint_1_1_sum_term_1a08c92f841d6a0c41cfb224201d2e6a81" prot="public" static="no" const="yes" explicit="no" inline="yes" virt="non-virtual">
        <type>bool</type>
        <definition>bool libecpint::SumTerm::operator==</definition>
        <argsstring>(const SumTerm &amp;s) const</argsstring>
        <name>operator==</name>
        <param>
          <type>const <ref refid="structlibecpint_1_1_sum_term" kindref="compound">SumTerm</ref> &amp;</type>
          <declname>s</declname>
        </param>
        <briefdescription>
        </briefdescription>
        <detaileddescription>
<para><simplesect kind="return"><para>true if the mu and radial indices are equal </para>
</simplesect>
</para>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="83" column="6" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="83" bodyend="85"/>
      </memberdef>
      <memberdef kind="function" id="structlibecpint_1_1_sum_term_1a18fd43d8e6246cc3d05200375af7a2d6" prot="public" static="no" const="yes" explicit="no" inline="yes" virt="non-virtual">
        <type>int</type>
        <definition>int libecpint::SumTerm::ca_index</definition>
        <argsstring>() const</argsstring>
        <name>ca_index</name>
        <briefdescription>
        </briefdescription>
        <detaileddescription>
<para><simplesect kind="return"><para>the compressed index of CA </para>
</simplesect>
</para>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="88" column="5" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="88" bodyend="91"/>
      </memberdef>
      <memberdef kind="function" id="structlibecpint_1_1_sum_term_1a64a6eadd1b210f7721089243c3db2284" prot="public" static="no" const="yes" explicit="no" inline="yes" virt="non-virtual">
        <type>int</type>
        <definition>int libecpint::SumTerm::cb_index</definition>
        <argsstring>() const</argsstring>
        <name>cb_index</name>
        <briefdescription>
        </briefdescription>
        <detaileddescription>
<para><simplesect kind="return"><para>the compressed index of CB </para>
</simplesect>
</para>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="94" column="5" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="94" bodyend="97"/>
      </memberdef>
      <memberdef kind="function" id="structlibecpint_1_1_sum_term_1a783add2e2755ddd587cedc0b3baa36cf" prot="public" static="no" const="no" explicit="no" inline="yes" virt="non-virtual">
        <type>std::string</type>
        <definition>std::string libecpint::SumTerm::to_string</definition>
        <argsstring>(bool full=true)</argsstring>
        <name>to_string</name>
        <param>
          <type>bool</type>
          <declname>full</declname>
          <defval>true</defval>
        </param>
        <briefdescription>
<para>Converts term to string with compressed indices. </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="100" column="13" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="100" bodyend="112"/>
      </memberdef>
      <memberdef kind="function" id="structlibecpint_1_1_sum_term_1a0ec4efd18783c328e8baaa243748c417" prot="public" static="no" const="yes" explicit="no" inline="yes" virt="non-virtual">
        <type><ref refid="namespacelibecpint_1a48b53f3b6bfb449ec300ab57fc03763c" kindref="member">Heptuple</ref></type>
        <definition>Heptuple libecpint::SumTerm::compare</definition>
        <argsstring>(const SumTerm &amp;s) const</argsstring>
        <name>compare</name>
        <param>
          <type>const <ref refid="structlibecpint_1_1_sum_term" kindref="compound">SumTerm</ref> &amp;</type>
          <declname>s</declname>
        </param>
        <briefdescription>
        </briefdescription>
        <detaileddescription>
<para>Compares two <ref refid="structlibecpint_1_1_sum_term" kindref="compound">SumTerm</ref> objects <parameterlist kind="param"><parameteritem>
<parameternamelist>
<parametername>s</parametername>
</parameternamelist>
<parameterdescription>
<para>- the <ref refid="structlibecpint_1_1_sum_term" kindref="compound">SumTerm</ref> to compare with </para>
</parameterdescription>
</parameteritem>
</parameterlist>
<simplesect kind="return"><para>a tuple of equalities (0 = false, 1 = true) in the order {mu, radial, SA, SB, ang, CA, CB} </para>
</simplesect>
</para>
        </detaileddescription>
        <inbodydescription>
        </inbodydescription>
        <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="119" column="10" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="119" bodyend="129"/>
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        <type>friend std::ostream &amp;</type>
        <definition>std::ostream&amp; operator&lt;&lt;</definition>
        <argsstring>(std::ostream &amp;os, const SumTerm &amp;s)</argsstring>
        <name>operator&lt;&lt;</name>
        <param>
          <type>std::ostream &amp;</type>
          <declname>os</declname>
        </param>
        <param>
          <type>const <ref refid="structlibecpint_1_1_sum_term" kindref="compound">SumTerm</ref> &amp;</type>
          <declname>s</declname>
        </param>
        <briefdescription>
<para>Prints out a <ref refid="structlibecpint_1_1_sum_term" kindref="compound">SumTerm</ref> without compressing the indices - currently preferred. </para>
        </briefdescription>
        <detaileddescription>
        </detaileddescription>
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        </inbodydescription>
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      </memberdef>
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    <briefdescription>
<para>Stores details of terms in <ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref> integral expansion. </para>
    </briefdescription>
    <detaileddescription>
    </detaileddescription>
    <location file="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" line="50" column="1" bodyfile="/Users/robertshaw/devfiles/libecpint/include/generate.hpp" bodystart="50" bodyend="134"/>
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</doxygen>