How To Install ergo on Ubuntu 22.04

In this tutorial we learn how to install ergo on Ubuntu 22.04. ergo is Quantum chemistry program for large-scale calculations

Introduction

In this tutorial we learn how to install ergo on Ubuntu 22.04.

What is ergo

ergo 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)

There are three methods to install ergo on Ubuntu 22.04. 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 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 using apt-get by running the following command:

sudo apt-get -y install ergo

Install ergo Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install ergo using apt by running the following command:

sudo apt -y install ergo

Install ergo 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 using aptitude by running the following command:

sudo aptitude -y install ergo

How To Uninstall ergo on Ubuntu 22.04

To uninstall only the ergo package we can use the following command:

sudo apt-get remove ergo

Uninstall ergo And Its Dependencies

To uninstall ergo and its dependencies that are no longer needed by Ubuntu 22.04, we can use the command below:

sudo apt-get -y autoremove ergo

Remove ergo Configurations and Data

To remove ergo configuration and data from Ubuntu 22.04 we can use the following command:

sudo apt-get -y purge ergo

Remove ergo configuration, data, and all of its dependencies

We can use the following command to remove ergo configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge ergo

References

Summary

In this tutorial we learn how to install ergo package on Ubuntu 22.04 using different package management tools: apt, apt-get and aptitude.