PPMIL: Pure Python Molecular Orbital Library

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PPMIL is a pure Python package for solving one- and two-electron integrals using Cartesian Gaussian basis functions as encountered in electronic structure calculations. PPMIL has been created as the counterpart of PyQInt that explicitly does not contain a Cython back-end and as such has a more lenient set of dependencies.

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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