integratorxx
D. Williams-Young's reuseable density functional theory (DFT) grid library
D. Williams-Young's reuseable density functional theory (DFT) grid library
To install this package, run one of the following:
IntegratorXX is a modern C++ library for the generation of atomic and molecular grids for quantum chemistry calculations. Among the most important applications of these grids is the evaluation of exchange--correlation (XC) related quantities (energies, potentials, etc) required for density functional theory calculations. IntegratorXX provides a uniform interface for the generation of primitive, radial and solid angle quadratures, as well as their combination into spherical grids.
Summary
D. Williams-Young's reuseable density functional theory (DFT) grid library
Last Updated
Feb 11, 2026 at 17:05
License
BSD-3-Clause
Supported Platforms
GitHub Repository
https://github.com/wavefunction91/IntegratorXX