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<type>int</type>
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<para>Maximum angular momentum. </para>
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<para>Number of abscissae. </para>
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<para>Order to which the Bessel series is expanded. </para>
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<para>N/16.0. </para>
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</detaileddescription>
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<definition>double** libecpint::BesselFunction::K</definition>
<argsstring></argsstring>
<name>K</name>
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<para>Bessel function values. </para>
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<detaileddescription>
</detaileddescription>
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<type>double ***</type>
<definition>double*** libecpint::BesselFunction::dK</definition>
<argsstring></argsstring>
<name>dK</name>
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<para>Bessel function derivatives. </para>
</briefdescription>
<detaileddescription>
</detaileddescription>
<inbodydescription>
</inbodydescription>
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<type>double *</type>
<definition>double* libecpint::BesselFunction::C</definition>
<argsstring></argsstring>
<name>C</name>
<briefdescription>
<para>Coefficients of derivatives of the Bessel function. </para>
</briefdescription>
<detaileddescription>
</detaileddescription>
<inbodydescription>
</inbodydescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" line="56" column="8" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" bodystart="56" bodyend="-1"/>
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<type>int</type>
<definition>int libecpint::BesselFunction::tabulate</definition>
<argsstring>(double accuracy)</argsstring>
<name>tabulate</name>
<param>
<type>double</type>
<declname>accuracy</declname>
</param>
<briefdescription>
</briefdescription>
<detaileddescription>
<para>Pretabulates the Bessel function (and derivs) to a given accuracy. <parameterlist kind="param"><parameteritem>
<parameternamelist>
<parametername>accuracy</parametername>
</parameternamelist>
<parameterdescription>
<para>- the tolerance at which a value is considered converged </para>
</parameterdescription>
</parameteritem>
</parameterlist>
<simplesect kind="return"><para>zero if successful, -1 if not converged </para>
</simplesect>
</para>
</detaileddescription>
<inbodydescription>
</inbodydescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" line="63" column="5" bodyfile="/Users/robertshaw/devfiles/libecpint/src/lib/bessel.cpp" bodystart="69" bodyend="136"/>
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<type></type>
<definition>libecpint::BesselFunction::BesselFunction</definition>
<argsstring>()</argsstring>
<name>BesselFunction</name>
<briefdescription>
<para>Default constructor. Creates a blank object. </para>
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<detaileddescription>
</detaileddescription>
<inbodydescription>
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<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" line="67" column="1" bodyfile="/Users/robertshaw/devfiles/libecpint/src/lib/bessel.cpp" bodystart="34" bodyend="34"/>
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<type></type>
<definition>libecpint::BesselFunction::BesselFunction</definition>
<argsstring>(int lMax, int N, int order, double accuracy)</argsstring>
<name>BesselFunction</name>
<param>
<type>int</type>
<declname>lMax</declname>
</param>
<param>
<type>int</type>
<declname>N</declname>
</param>
<param>
<type>int</type>
<declname>order</declname>
</param>
<param>
<type>double</type>
<declname>accuracy</declname>
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<para>Specified constructor. Will call init with given arguments. </para>
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<detaileddescription>
</detaileddescription>
<inbodydescription>
</inbodydescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" line="70" column="1" bodyfile="/Users/robertshaw/devfiles/libecpint/src/lib/bessel.cpp" bodystart="35" bodyend="38"/>
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<type></type>
<definition>libecpint::BesselFunction::~BesselFunction</definition>
<argsstring>()</argsstring>
<name>~BesselFunction</name>
<briefdescription>
<para>Destructor, cleans up K and C. </para>
</briefdescription>
<detaileddescription>
</detaileddescription>
<inbodydescription>
</inbodydescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" line="73" column="1" bodyfile="/Users/robertshaw/devfiles/libecpint/src/lib/bessel.cpp" bodystart="62" bodyend="66"/>
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<type>void</type>
<definition>void libecpint::BesselFunction::init</definition>
<argsstring>(int lMax, int N, int order, double accuracy)</argsstring>
<name>init</name>
<param>
<type>int</type>
<declname>lMax</declname>
</param>
<param>
<type>int</type>
<declname>N</declname>
</param>
<param>
<type>int</type>
<declname>order</declname>
</param>
<param>
<type>double</type>
<declname>accuracy</declname>
</param>
<briefdescription>
</briefdescription>
<detaileddescription>
<para>Initialises and pretabulates the <ref refid="classlibecpint_1_1_bessel_function" kindref="compound">BesselFunction</ref> up to the given angular momentum. <parameterlist kind="param"><parameteritem>
<parameternamelist>
<parametername>lMax</parametername>
</parameternamelist>
<parameterdescription>
<para>- the maximum angular momentum needed </para>
</parameterdescription>
</parameteritem>
<parameteritem>
<parameternamelist>
<parametername>N</parametername>
</parameternamelist>
<parameterdescription>
<para>- the maximum number of points to be used in pretabulation, suggested 1600 </para>
</parameterdescription>
</parameteritem>
<parameteritem>
<parameternamelist>
<parametername>order</parametername>
</parameternamelist>
<parameterdescription>
<para>- the order at which the expansion is cut off, suggested 200 </para>
</parameterdescription>
</parameteritem>
<parameteritem>
<parameternamelist>
<parametername>accuracy</parametername>
</parameternamelist>
<parameterdescription>
<para>- the tolerance below which a value is considered converged </para>
</parameterdescription>
</parameteritem>
</parameterlist>
</para>
</detaileddescription>
<inbodydescription>
</inbodydescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" line="82" column="6" bodyfile="/Users/robertshaw/devfiles/libecpint/src/lib/bessel.cpp" bodystart="40" bodyend="60"/>
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<type>void</type>
<definition>void libecpint::BesselFunction::calculate</definition>
<argsstring>(double z, int maxL, std::vector< double > &values) const</argsstring>
<name>calculate</name>
<param>
<type>double</type>
<declname>z</declname>
</param>
<param>
<type>int</type>
<declname>maxL</declname>
</param>
<param>
<type>std::vector< double > &</type>
<declname>values</declname>
</param>
<briefdescription>
</briefdescription>
<detaileddescription>
<para>Calculates the Bessel function values at a given point up to a given angular momentum <parameterlist kind="param"><parameteritem>
<parameternamelist>
<parametername>z</parametername>
</parameternamelist>
<parameterdescription>
<para>- point at which to evaluate </para>
</parameterdescription>
</parameteritem>
<parameteritem>
<parameternamelist>
<parametername>maxL</parametername>
</parameternamelist>
<parameterdescription>
<para>- maximum angular momentum needed; must be <= lMax for object </para>
</parameterdescription>
</parameteritem>
<parameteritem>
<parameternamelist>
<parametername>values</parametername>
</parameternamelist>
<parameterdescription>
<para>- reference to vector in which to put the values for l = 0 to maxL </para>
</parameterdescription>
</parameteritem>
</parameterlist>
</para>
</detaileddescription>
<inbodydescription>
</inbodydescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" line="90" column="6" bodyfile="/Users/robertshaw/devfiles/libecpint/src/lib/bessel.cpp" bodystart="150" bodyend="210"/>
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<memberdef kind="function" id="classlibecpint_1_1_bessel_function_1af57fdb4f579bc758bf97d156ce5e9dfa" prot="public" static="no" const="yes" explicit="no" inline="no" virt="non-virtual">
<type>double</type>
<definition>double libecpint::BesselFunction::calculate</definition>
<argsstring>(double z, int L) const</argsstring>
<name>calculate</name>
<param>
<type>double</type>
<declname>z</declname>
</param>
<param>
<type>int</type>
<declname>L</declname>
</param>
<briefdescription>
</briefdescription>
<detaileddescription>
<para>Calculates the Bessel function value at a given point for a single angular momentum <parameterlist kind="param"><parameteritem>
<parameternamelist>
<parametername>z</parametername>
</parameternamelist>
<parameterdescription>
<para>- point at which to evaluate </para>
</parameterdescription>
</parameteritem>
<parameteritem>
<parameternamelist>
<parametername>L</parametername>
</parameternamelist>
<parameterdescription>
<para>- angular momentum needed; must be <= lMax for object </para>
</parameterdescription>
</parameteritem>
</parameterlist>
</para>
</detaileddescription>
<inbodydescription>
</inbodydescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" line="97" column="8" bodyfile="/Users/robertshaw/devfiles/libecpint/src/lib/bessel.cpp" bodystart="214" bodyend="242"/>
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<type>double</type>
<definition>double libecpint::BesselFunction::upper_bound</definition>
<argsstring>(double z, int L) const</argsstring>
<name>upper_bound</name>
<param>
<type>double</type>
<declname>z</declname>
</param>
<param>
<type>int</type>
<declname>L</declname>
</param>
<briefdescription>
</briefdescription>
<detaileddescription>
<para>Calculates an upper bound to the Bessel function value at a given point for a given angular momentum <parameterlist kind="param"><parameteritem>
<parameternamelist>
<parametername>z</parametername>
</parameternamelist>
<parameterdescription>
<para>- point at which to evaluate </para>
</parameterdescription>
</parameteritem>
<parameteritem>
<parameternamelist>
<parametername>L</parametername>
</parameternamelist>
<parameterdescription>
<para>- angular momentum needed; must be <= lMax for object </para>
</parameterdescription>
</parameteritem>
</parameterlist>
</para>
</detaileddescription>
<inbodydescription>
</inbodydescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" line="104" column="8" bodyfile="/Users/robertshaw/devfiles/libecpint/src/lib/bessel.cpp" bodystart="139" bodyend="146"/>
</memberdef>
</sectiondef>
<briefdescription>
<para>Computes a modified spherical Bessel function of the first kind. </para>
</briefdescription>
<detaileddescription>
<para>Uses pretabulation to calculate the Bessel function up to a given maximum angular momentum. Values are interpolated using local Taylor series.</para>
<para>REFERENCES: R. Flores-Moreno et al., J. Comput. Chem. 27 (2006), 1009 L.E. McMurchie, E. Davidson, J. Comput. Phys. 44 (1981), 289 </para>
</detaileddescription>
<location file="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" line="46" column="1" bodyfile="/Users/robertshaw/devfiles/libecpint/include/libecpint/bessel.hpp" bodystart="47" bodyend="105"/>
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<member refid="classlibecpint_1_1_bessel_function_1a97e20ff7a5f9cf1f23cb6b07572344d9" prot="public" virt="non-virtual"><scope>libecpint::BesselFunction</scope><name>upper_bound</name></member>
<member refid="classlibecpint_1_1_bessel_function_1af42c649bd46884942a9737e8cffaa78d" prot="public" virt="non-virtual"><scope>libecpint::BesselFunction</scope><name>~BesselFunction</name></member>
</listofallmembers>
</compounddef>
</doxygen>
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