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<compounddef id="structlibecpint_1_1_shell_pair_data" kind="class" language="C++" prot="public">
<compoundname>libecpint::ShellPairData</compoundname>
<includes refid="gshell_8hpp" local="no">gshell.hpp</includes>
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<memberdef kind="variable" id="structlibecpint_1_1_shell_pair_data_1a55c45f1c204af209b42a1b02697e4c1d" prot="public" static="no" mutable="no">
<type>int</type>
<definition>int libecpint::ShellPairData::LA</definition>
<argsstring></argsstring>
<name>LA</name>
<briefdescription>
<para>Angular momentum of shellA, shifted if deriv > 0. </para>
</briefdescription>
<detaileddescription>
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<type>int</type>
<definition>int libecpint::ShellPairData::LB</definition>
<argsstring></argsstring>
<name>LB</name>
<briefdescription>
<para>Angular momentum of shellB, shifted if deriv > 0. </para>
</briefdescription>
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<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" line="141" column="5" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" bodystart="141" bodyend="-1"/>
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<type>int</type>
<definition>int libecpint::ShellPairData::maxLBasis</definition>
<argsstring></argsstring>
<name>maxLBasis</name>
<briefdescription>
<para>Maximum angular momentum in the orbital basis. </para>
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<definition>int libecpint::ShellPairData::ncartA</definition>
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<name>ncartA</name>
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<para>No. of cartesian BFs in shellA. </para>
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<definition>int libecpint::ShellPairData::ncartB</definition>
<argsstring></argsstring>
<name>ncartB</name>
<briefdescription>
<para>No. of cartesian BFs in shellB <linebreak/>
</para>
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<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" line="144" column="5" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" bodystart="144" bodyend="-1"/>
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<type>double</type>
<definition>double libecpint::ShellPairData::A[3]</definition>
<argsstring>[3]</argsstring>
<name>A</name>
<briefdescription>
<para>xyz coords of shellA relative to <ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref> </para>
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<type>double</type>
<definition>double libecpint::ShellPairData::B[3]</definition>
<argsstring>[3]</argsstring>
<name>B</name>
<briefdescription>
<para>xyz coords of shellB relative to <ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref> </para>
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<type>double</type>
<definition>double libecpint::ShellPairData::A2</definition>
<argsstring></argsstring>
<name>A2</name>
<briefdescription>
<para>Square of distance from <ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref> to shellA. </para>
</briefdescription>
<detaileddescription>
</detaileddescription>
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<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" line="147" column="8" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" bodystart="147" bodyend="-1"/>
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<type>double</type>
<definition>double libecpint::ShellPairData::Am</definition>
<argsstring></argsstring>
<name>Am</name>
<briefdescription>
<para>Magnitude of distance from <ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref> to shellA. </para>
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<type>double</type>
<definition>double libecpint::ShellPairData::B2</definition>
<argsstring></argsstring>
<name>B2</name>
<briefdescription>
<para>Square of distance from <ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref> to shellB. </para>
</briefdescription>
<detaileddescription>
</detaileddescription>
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<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" line="149" column="8" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" bodystart="149" bodyend="-1"/>
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<type>double</type>
<definition>double libecpint::ShellPairData::Bm</definition>
<argsstring></argsstring>
<name>Bm</name>
<briefdescription>
<para>Magnitude of distance from <ref refid="structlibecpint_1_1_e_c_p" kindref="compound">ECP</ref> to shellB. </para>
</briefdescription>
<detaileddescription>
</detaileddescription>
<inbodydescription>
</inbodydescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" line="150" column="8" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" bodystart="150" bodyend="-1"/>
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<type>double</type>
<definition>double libecpint::ShellPairData::RAB2</definition>
<argsstring></argsstring>
<name>RAB2</name>
<briefdescription>
<para>Square of distance between shells A and B. </para>
</briefdescription>
<detaileddescription>
</detaileddescription>
<inbodydescription>
</inbodydescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" line="151" column="8" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" bodystart="151" bodyend="-1"/>
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<type>double</type>
<definition>double libecpint::ShellPairData::RABm</definition>
<argsstring></argsstring>
<name>RABm</name>
<briefdescription>
<para>Magnitude of distance between shells A and B. </para>
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</detaileddescription>
<inbodydescription>
</inbodydescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" line="152" column="8" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" bodystart="152" bodyend="-1"/>
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<type>bool</type>
<definition>bool libecpint::ShellPairData::A_on_ecp</definition>
<argsstring></argsstring>
<name>A_on_ecp</name>
<briefdescription>
<para>True if Am == 0. </para>
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<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" line="153" column="6" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" bodystart="153" bodyend="-1"/>
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<type>bool</type>
<definition>bool libecpint::ShellPairData::B_on_ecp</definition>
<argsstring></argsstring>
<name>B_on_ecp</name>
<briefdescription>
<para>True if Bm == 0. </para>
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<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" line="154" column="6" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" bodystart="154" bodyend="-1"/>
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<briefdescription>
<para>Stores the (shifted, for derivs) angular momenta, number of cartesians in a shell pair, and shifted centers. </para>
</briefdescription>
<detaileddescription>
</detaileddescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" line="139" column="1" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/gshell.hpp" bodystart="139" bodyend="155"/>
<listofallmembers>
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<member refid="structlibecpint_1_1_shell_pair_data_1a84c698aa2367eabcef0b4317c69f5a42" prot="public" virt="non-virtual"><scope>libecpint::ShellPairData</scope><name>A2</name></member>
<member refid="structlibecpint_1_1_shell_pair_data_1aac24de62e12b6daa7c5f7280c50c26f0" prot="public" virt="non-virtual"><scope>libecpint::ShellPairData</scope><name>A_on_ecp</name></member>
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<member refid="structlibecpint_1_1_shell_pair_data_1a20bca75c83dc42e380791903c829afce" prot="public" virt="non-virtual"><scope>libecpint::ShellPairData</scope><name>B</name></member>
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<member refid="structlibecpint_1_1_shell_pair_data_1ab98896b5598353c208092f517f500fc9" prot="public" virt="non-virtual"><scope>libecpint::ShellPairData</scope><name>maxLBasis</name></member>
<member refid="structlibecpint_1_1_shell_pair_data_1a94ebbd7fee35f60f77492663e13e715f" prot="public" virt="non-virtual"><scope>libecpint::ShellPairData</scope><name>ncartA</name></member>
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|
