https://bugzilla.redhat.com/show_bug.cgi?id=1961309
Bug ID: 1961309
Summary: Review Request: xcfun - A library of approximate
exchange-correlation functionals
Product: Fedora
Version: rawhide
Hardware: All
OS: Linux
Status: NEW
Component: Package Review
Severity: medium
Priority: medium
Assignee: [email protected]
Reporter: [email protected]
QA Contact: [email protected]
CC: [email protected]
Target Milestone: ---
Classification: Fedora
Spec URL: https://jussilehtola.fedorapeople.org/xcfun.spec
SRPM URL: https://jussilehtola.fedorapeople.org/xcfun-2.1.1-1.fc34.src.rpm
Fedora Account System Username: jussilehtola
Description:
XCFun is a library of approximate exchange-correlation functionals,
used in the Density Functional Theory description of electronic
structure. Because XCFun is based on automatic differentiation the
library can provide arbitrary order derivatives of all supported
functionals. Only the exchange-correlation energy expression needs to
be implemented, which is a huge gain in productivity (and also
efficiency). For this reason the library is very well suited for high
order time dependent DFT or for the development of new functionals.
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