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Fedora EPEL Update Notification
FEDORA-EPEL-2018-a470b58e20
2018-07-27 14:31:20.295924
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Name : ergo
Product : Fedora EPEL 7
Version : 3.7
Release : 1.el7
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:
Changes since 3.4: - Bugfixes and code cleanup. - Improved method for on-the-
fly computation of HOMO and LUMO orbitals during purification procedure (see
http://dx.doi.org/10.1021/acs.jctc.7b00968). - New parameterless stopping
criterion for purification (see
http://arxiv.org/abs/1507.02087). -
Accelerated purification method implemented (see
http://dx.doi.org/10.1021/ct2001705). - New HOMO/LUMO eigenvalue estimates
implemented (see
http://dx.doi.org/10.1137/130911585). - Improved method for
computation of HOMO and LUMO orbitals.
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References:
[ 1 ] Bug #1555731 - ergo: FTBFS in F28
https://bugzilla.redhat.com/show_bug.cgi?id=1555731
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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 "YUM", available at
https://access.redhat.com/documentation/en-US/Red_Hat_Enterprise_Linux/7/...
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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