Repositories list

• numgrid

  Public
  Numerical integration grid for molecules.

  gridintegrationdft+ 2python-interfacemolecular

  Rust

  •

  Mozilla Public License 2.0

  •14•47•6•1•Updated Oct 15, 2024Oct 15, 2024

• xcfun

  Public
  XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

  dftautomatic-differentiationexchange-correlation-functionals

  C++

  •

  Mozilla Public License 2.0

  •32•58•9•2•Updated Nov 30, 2022Nov 30, 2022

• xcint

  Public
  Exchange-correlation integrator.

  pythoncppfortran+ 1exchange-correlation-integrator

  C++

  •

  Mozilla Public License 2.0

  •2•9•3•0•Updated Jan 25, 2021Jan 25, 2021

• xcauto

  Public
  Arbitrary order exchange-correlation functional derivatives using JAX.

  Python

  •

  Mozilla Public License 2.0

  •1•21•3•0•Updated Jul 12, 2020Jul 12, 2020

• dftlibs.org

  Public
  DFT libraries website.

  HTML

  •0•1•0•0•Updated Feb 2, 2020Feb 2, 2020