How To Install ergo on Debian 10
Introduction
In this tutorial we learn how to install ergo on Debian 10.
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 Debian 10. 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 Debian. 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 Debian 10
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 Debian 10, we can use the command below:
sudo apt-get -y autoremove ergo
Remove ergo Configurations and Data
To remove ergo configuration and data from Debian 10 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
Dependencies
ergo have the following dependencies:
References
Summary
In this tutorial we learn how to install ergo package on Debian 10 using different package management tools: apt, apt-get and aptitude.