How To Install ergo-data on Ubuntu 20.04
Introduction
In this tutorial we learn how to install ergo-data
on Ubuntu 20.04.
What is ergo-data
ergo-data is:
ErgoSCF is a quantum chemistry program for large-scale self-consistent field calculations. It 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. It uses Gaussian basis sets.
It can compute single-point energies for the following methods:
- Restricted and unrestricted Hartree-Fock (HF) theory
- Restricted and unrestricted Kohn-Sham density functional theory (DFT)
- Full Configuration-Interaction (FCI)
The following Exchange-Correlational (XC) density functionals are included:
- Local Density Approximation (LDA)
- Gradient-corrected (GGA) XC functionals BLYP, BP86, PW91 and PBE
- Hybrid XC functionals B3LYP, BHandHLYP, PBE0 and CAMB3LYP
Further features include:
- Linear response calculations (polarizabilities and excitation energies) for restricted reference densities
- External electric fields
- Electron dynamics via Time-Dependent Hartree-Fock (TDHF)
This package contains data for ergo.
There are three methods to install ergo-data
on Ubuntu 20.04. We can use apt-get
, apt
and aptitude
. In the following sections we will describe each method. You can choose one of them.
Install ergo-data Using apt-get
Update apt database with apt-get
using the following command.
sudo apt-get update
After updating apt database, We can install ergo-data
using apt-get
by running the following command:
sudo apt-get -y install ergo-data
Install ergo-data Using apt
Update apt database with apt
using the following command.
sudo apt update
After updating apt database, We can install ergo-data
using apt
by running the following command:
sudo apt -y install ergo-data
Install ergo-data Using aptitude
If you want to follow this method, you might need to install aptitude first since aptitude is usually not installed by default on Ubuntu. Update apt database with aptitude
using the following command.
sudo aptitude update
After updating apt database, We can install ergo-data
using aptitude
by running the following command:
sudo aptitude -y install ergo-data
How To Uninstall ergo-data on Ubuntu 20.04
To uninstall only the ergo-data
package we can use the following command:
sudo apt-get remove ergo-data
Uninstall ergo-data And Its Dependencies
To uninstall ergo-data
and its dependencies that are no longer needed by Ubuntu 20.04, we can use the command below:
sudo apt-get -y autoremove ergo-data
Remove ergo-data Configurations and Data
To remove ergo-data
configuration and data from Ubuntu 20.04 we can use the following command:
sudo apt-get -y purge ergo-data
Remove ergo-data configuration, data, and all of its dependencies
We can use the following command to remove ergo-data
configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge ergo-data
References
Summary
In this tutorial we learn how to install ergo-data
package on Ubuntu 20.04 using different package management tools: apt
, apt-get
and aptitude
.