Fedora EPEL 6 Update: ergo-3.2-2.el6

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Fedora EPEL Update Notification
FEDORA-EPEL-2012-12944
2012-09-21 20:15:01
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Name        : ergo
Product     : Fedora EPEL 6
Version     : 3.2
Release     : 2.el6
URL         : http://www.ergoscf.org
Summary     : A program for large-scale self-consistent field calculations
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.

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Update Information:

First build in Fedora.
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References:

  [ 1 ] Bug #837816 - Review Request: ergo - A program for large-scale self-consistent
field calculations
        https://bugzilla.redhat.com/show_bug.cgi?id=837816
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This update can be installed with the "yum" update programs.  Use
su -c 'yum update ergo' at the command line.
For more information, refer to "Managing Software with yum",
available at http://docs.fedoraproject.org/yum/.

All packages are signed with the Fedora EPEL GPG key.  More details on the
GPG keys used by the Fedora Project can be found at
https://fedoraproject.org/keys
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