Product: Fedora
https://bugzilla.redhat.com/show_bug.cgi?id=903380
Bug ID: 903380
Summary: Review Request: libint2 - A library for efficient
evaluation of electron repulsion integrals
Product: Fedora
Version: rawhide
Component: Package Review
Severity: medium
Priority: medium
Reporter: susi.lehtola(a)iki.fi
Spec URL:
http://theory.physics.helsinki.fi/~jzlehtol/rpms/libint2.spec
SRPM URL:
http://theory.physics.helsinki.fi/~jzlehtol/rpms/libint2-2.0.0-1.607hg.fc...
Description:
LIBINT computes the Coulomb and exchange integrals, which in electronic
structure theory are called electron repulsion integrals (ERIs). This is by
far the most common type of integrals in molecular structure theory.
LIBINT uses recursive schemes that originate in seminal Obara-Saika method and
Head-Gordon and Pople’s variation thereof. The idea of LIBINT is to optimize
computer implementation of such methods by implementing an optimizing compiler
to generate automatically highly-specialized code that runs well on
super-scalar architectures.
Fedora Account System Username:
jussilehtola
Libint2 is API incompatible with Libint 1 which is already in Fedora, so that's
why there is a need for a new package.
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