CMD + K

integratorxx

Community

D. Williams-Young's reuseable density functional theory (DFT) grid library

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::integratorxx

Usage Tracking

1.0.0
0.1
2 / 8 versions selected
Downloads (Last 6 months): 0

Description

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.

About

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

linux-aarch64
linux-ppc64le
macOS-arm64
macOS-64
win-64
linux-64