-------------------------------------------------------------------------------- Fedora EPEL Update Notification FEDORA-EPEL-2018-a470b58e20 2018-07-27 14:31:20.295924 --------------------------------------------------------------------------------
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.
-------------------------------------------------------------------------------- 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. -------------------------------------------------------------------------------- References:
[ 1 ] Bug #1555731 - ergo: FTBFS in F28 https://bugzilla.redhat.com/show_bug.cgi?id=1555731 --------------------------------------------------------------------------------
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/htm...
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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