Install hartree_fock

Packaged Versions of hartree_fock

Ubuntu Debian packages

We provide a Debian package for the Ubuntu LTS Version 22.04 (jammy), which can be installed by following the steps outlined here, and the subsequent command:

sudo apt-get install -y triqs_hartree_fock

Docker

A Docker image including the latest version of hartree_fock is available here. For more information, please see the page on TRIQS Docker.

Compiling hartree_fock from source

Note

To guarantee reproducibility in scientific calculations we strongly recommend the use of a stable release of both TRIQS and its applications.

Prerequisites

The TRIQS library, see TRIQS installation instruction. In the following, we assume that TRIQS is installed in the directory path_to_triqs.

Installation steps

Download the source code of the latest stable version by cloning the TRIQS/hartree_fock repository from GitHub:
```
$ git clone https://github.com/TRIQS/hartree_fock hartree_fock.src
```
Create and move to a new directory where you will compile the code:
```
$ mkdir hartree_fock.build && cd hartree_fock.build
```
Ensure that your shell contains the TRIQS environment variables by sourcing the triqsvars.sh file from your TRIQS installation:
```
$ source path_to_triqs/share/triqs/triqsvars.sh
```
In the build directory call cmake, including any additional custom CMake options, see below:
```
$ cmake ../hartree_fock.src
```
Compile the code, run the tests and install the application:
```
$ make test
$ make install
```

Version compatibility

Keep in mind that the version of hartree_fock must be compatible with your TRIQS library version, see TRIQS website. In particular the Major and Minor Version numbers have to be the same. To use a particular version, go into the directory with the sources, and look at all available versions:

$ cd hartree_fock.src && git tag

Checkout the version of the code that you want:

$ git checkout 2.1.0

and follow steps 2 to 4 above to compile the code.

Custom CMake options

The compilation of hartree_fock can be configured using CMake-options:

cmake ../hartree_fock.src -DOPTION1=value1 -DOPTION2=value2 ...