Information about the package, ergo, which is shipped with common Linux distributions. The ergo package is designed for, A program for large-scale self-consistent field calculations.
Package Name:
ergo
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.
Architecture:
x86_64
Version:
3.2.1
Release:
1.el6
Size:
1.5 M
Repository:
epel
From Repository:
Licence:
GPLv3+
Control the ergo package with the following handy commands outlined below.
yum install ergo
This command will install ergo on the server.
yum remove ergo
This command will un-install ergo on the server. When you run this command, you will be asked if you are sure that you want to remove ergo, so you have to manually confirm that you want to do this.
yum -y remove ergo
This command will un-install ergo on the server. When you run this command with th e -y flag, you will not be prompted to check that you are sure you want to remove the package - so be sure you absolutely want to remove ergo when using the -y flag.
yum update ergo
This command will update ergo to the latest version. When you run this command, you will be asked if you are sure that you want to remove ergo, so you have to manually confirm that you want to do this.
yum -y update ergo
This command will update ergo to the latest version. When you run this command with the -y flag, you will not be prompted to check that you are sure you want to remove the package - so be sure you absolutely want to remove ergo when using the -y flag.
yum info ergo
This command will show you core information about the ergo package.
yum deplist ergo
This command will show you the dependencies for ergo. Thankfully, when using Yum, if dependencies are required, these are also installed at the same time so you don't have to worry too much about that.
yum check-update ergo
This command will check if there is an update waiting on ergo. When you run this command this will return nothing if there is nothing to update, or, will return the package name if the package is due to be updated.