DFT libraries

Pinned Repositories

dftlibs.org
DFT libraries website.
Language:HTML1 4 10
numgrid
Numerical integration grid for molecules.
Language:Rust49 6 4414
xcauto
Arbitrary order exchange-correlation functional derivatives using JAX.
Language:Python22 2 51
xcfun
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
Language:C++59 10 6432
xcint
Exchange-correlation integrator.
Language:C++10 5 172

DFT libraries's Repositories

dftlibs/xcfun
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
Language:C++59 10 6432
dftlibs/numgrid
Numerical integration grid for molecules.
Language:Rust49 6 4414
dftlibs/xcauto
Arbitrary order exchange-correlation functional derivatives using JAX.
Language:Python22 2 51
dftlibs/xcint
Exchange-correlation integrator.
Language:C++10 5 172
dftlibs/dftlibs.org
DFT libraries website.
Language:HTML1 4 10