PPMIL: Pure Python Molecular Integral Library
PPMIL is a pure-Python library for computing one- and two-electron integrals over Cartesian Gaussian basis functions, as commonly required in electronic structure calculations. It was developed as a counterpart to PyQInt. Unlike PyQInt, PPMIL does not rely on a Cython back end. While this design choice results in lower computational performance, it aims to improve usability and accessibility by leveraging only the Python programming language.
Warning
PPMIL is stil very much in development. Do not use it for any production purposes.
PPMIL currently supports the following type of integrals:
Overlap integrals
Dipole integrals
Kinetic integrals
Nuclear integrals
Two-electron integrals
PPMIL has been developed at the Eindhoven University of Technology, Netherlands. PPMIL and its development are hosted on github. Bugs and feature requests are ideally submitted via the github issue tracker.
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