https://bugzilla.redhat.com/show_bug.cgi?id=837816
Bug ID: 837816
QA Contact: [email protected]
Severity: medium
Version: rawhide
Priority: medium
CC: [email protected],
[email protected]
Assignee: [email protected]
Summary: Review Request: ergo - A program for large-scale
self-consistent field calculations
Regression: ---
Story Points: ---
Classification: Fedora
OS: Linux
Reporter: [email protected]
Type: ---
Documentation: ---
Hardware: All
Mount Type: ---
Status: NEW
Component: Package Review
Product: Fedora
Spec URL:
http://theory.physics.helsinki.fi/~jzlehtol/rpms/ergo.spec
SRPM URL:
http://theory.physics.helsinki.fi/~jzlehtol/rpms/ergo-3.2-1.fc17.src.rpm
Fedora Account System Username: jussilehtola
Description:
Ergo is a quantum chemistry program for large-scale self-consistent
field calculations.
Key features of the Ergo program:
* Performs electronic structure calculations using Hartree-Fock and
Kohn-Sham density functional theory.
* Uses Gaussian basis sets.
* Both core and valence electrons are included in the calculations.
* Both restricted and unrestricted models are implemented for energy
calculations.
* Implements a broad range of both pure and hybrid Kohn-Sham density
functionals.
* Employs modern linear scaling techniques like fast multipole
methods, hierarchic sparse matrix algebra, density matrix
purification, and efficient integral screening.
* Linear scaling is achieved not only in terms of CPU usage but also
memory utilization.
* The time consuming parts of the code are currently parallelized
using the shared-memory paradigm.
Linear response calculations of polarizabilities and excitation energies are
possible for the restricted reference density, although complete linear scaling
is in the current implementation not achieved since full dense matrices are
still used in parts of the linear response implementation.
rpmlint output:
ergo.src: W: spelling-error %description -l en_US functionals -> functional,
functional s, functionary
ergo.src: W: spelling-error %description -l en_US multipole -> multiple
ergo.src: W: spelling-error %description -l en_US parallelized -> paralleled,
palatalized, pluralized
ergo.src: W: spelling-error %description -l en_US polarizabilities ->
polarities
ergo.x86_64: W: spelling-error %description -l en_US functionals -> functional,
functional s, functionary
ergo.x86_64: W: spelling-error %description -l en_US multipole -> multiple
ergo.x86_64: W: spelling-error %description -l en_US parallelized ->
paralleled, palatalized, pluralized
ergo.x86_64: W: spelling-error %description -l en_US polarizabilities ->
polarities
ergo.x86_64: W: no-manual-page-for-binary bin2m
ergo.x86_64: W: no-manual-page-for-binary ergo
4 packages and 0 specfiles checked; 0 errors, 10 warnings.
These can all be ignored.
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