nabbelbabbel / libecpint

A C++ library for the efficient evaluation of integrals over effective core potentials.

Libecpint 1.0.0

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.

New in first full release

• Analytical 1st and 2nd derivatives;
• Integration now >10x faster;
• New, high level API, with ECP library;
• Automated testing suite.

Dependencies

• A modern C++ compiler, at least C++11 standard library is required. This has currently only been tested with GCC (6.3.0 and above, but will in theory work with any > 4.9) and clang (9.0.0 and above). Intel compilers have been known to cause issues.
• CMake/CTest build tools
• Python (2.7 or above, including 3 and higher)

Additionally, if you wish to regenerate the radial code (see below), Python >=3.6 is required with numpy and sympy.

Documentation

Please refer to the main documentation here.

Acknowledging usage

If you use this library in your program and find it helpful, that's great! Any feedback would be much appreciated. If you publish results using this library, please consider citing the following paper detailing the implementation:

R. A. Shaw, J. G. Hill, J. Chem. Phys. 147, 074108 (2017); doi: 10.1063/1.4986887

A full bibtex citation can be found in CITATION in the main directory.