<?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="indexpage" kind="page">
    <compoundname>index</compoundname>
    <title>Libecpint 1.0.2</title>
    <briefdescription>
    </briefdescription>
    <detaileddescription>
<para><anchor id="index_1md__Users_robertshaw_devfiles_libecpint_README"/> <ulink url="https://dev.azure.com/robertshaw383/libecpint/_build/latest?definitionId=2&amp;branchName=master"><image type="html" name="https://dev.azure.com/robertshaw383/libecpint/_apis/build/status/robashaw.libecpint?branchName=master" inline="yes"></image>
</ulink> <ulink url="https://codecov.io/gh/robashaw/libecpint"><image type="html" name="https://codecov.io/gh/robashaw/libecpint/branch/master/graph/badge.svg" inline="yes"></image>
</ulink> <ulink url="https://libecpint.readthedocs.io/en/latest/index.html"><image type="html" name="https://readthedocs.org/projects/libecpint/badge/?version=latest" inline="yes"></image>
</ulink> [<image type="html" name="https://www.code-inspector.com/project/15206/status/svg" inline="yes"></image>
]()</para>
<para>Libecpint is a C++ library for the efficient evaluation of integrals over ab initio effective core potentials, using a mixture of generated, recursive code and Gauss-Chebyshev quadrature. It is designed to be standalone and generic, and is now in its first stable release. If you experience any problems please raise an issue here; contributions and suggestions are also welcome.</para>
<para><heading level="1">New in first full release</heading>
</para>
<para><itemizedlist>
<listitem><para>Analytical 1st and 2nd derivatives;</para>
</listitem><listitem><para>Integration now &gt;10x faster;</para>
</listitem><listitem><para>New, high level API, with ECP library;</para>
</listitem><listitem><para>Automated testing suite.</para>
</listitem></itemizedlist>
</para>
<para><heading level="2">Patch 1</heading>
</para>
<para><itemizedlist>
<listitem><para>Bug fix in screening of on-ECP type 2 integrals</para>
</listitem><listitem><para>Improvements in CMake build steps, thanks to nabbelbabbel/moritzBens</para>
</listitem></itemizedlist>
</para>
<para><heading level="2">Patch 2</heading>
</para>
<para><itemizedlist>
<listitem><para>Fix for memory leaks in derivative routines</para>
</listitem><listitem><para>Minor changes to CMake files</para>
</listitem></itemizedlist>
</para>
<para><heading level="1">Dependencies</heading>
</para>
<para><itemizedlist>
<listitem><para>A modern C++ compiler, at least C++11 standard library is required. This has been tested with:<itemizedlist>
<listitem><para>gcc (v6.3.0 and above)</para>
</listitem><listitem><para>clang (v10.0.0 and above), you may need the CXX flag &quot;-std=c++14&quot;</para>
</listitem><listitem><para>icpc (v20.2.1), may also need the CXX flag &quot;-std=c++14&quot;</para>
</listitem></itemizedlist>
</para>
</listitem><listitem><para>CMake/CTest build tools (v3.12 and higher)</para>
</listitem><listitem><para>Python (2.7 or above, including 3 and higher)</para>
</listitem></itemizedlist>
</para>
<para>Additionally, if you wish to regenerate the radial code (see below), Python &gt;=3.6 is required with numpy and sympy.</para>
<para><heading level="1">Documentation</heading>
</para>
<para>Please refer to the main documentation <ulink url="https://libecpint.readthedocs.io/en/latest/index.html">here</ulink>.</para>
<para><heading level="1">Acknowledging usage</heading>
</para>
<para>If you use this library in your program and find it helpful, that&apos;s great! Any feedback would be much appreciated. If you publish results using this library, please consider citing the following paper detailing the implementation:</para>
<para>R. A. Shaw, J. G. Hill, J. Chem. Phys. 147, 074108 (2017); doi: <ulink url="http://dx.doi.org/10.1063/1.4986887">10.1063/1.4986887</ulink></para>
<para>A full bibtex citation can be found in CITATION in the main directory. </para>
    </detaileddescription>
  </compounddef>
</doxygen>
