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libXCFun.info | ||
libXCFun.SlackBuild | ||
README | ||
slack-desc |
XCFun is a library of exchange-correlation (XC) functionals to be used in density-functional theory (DFT) codes. XCFun follows a unique implementation strategy which enables the computation of derivatives of the XC functional kernel up to arbitrary order. It does so by relying on forward-mode automatic differentiation.