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DFT libraries (dftlibs)

DFT libraries

dftlibs

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DFT libraries's repositories

xcfun

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

Language:C++License:MPL-2.0Stargazers:57Issues:11Issues:64

numgrid

Numerical integration grid for molecules.

Language:RustLicense:MPL-2.0Stargazers:47Issues:7Issues:44

xcauto

Arbitrary order exchange-correlation functional derivatives using JAX.

Language:PythonLicense:MPL-2.0Stargazers:21Issues:2Issues:5

xcint

Exchange-correlation integrator.

Language:C++License:MPL-2.0Stargazers:9Issues:5Issues:17

dftlibs.org

DFT libraries website.

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