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For performing Koopmans spectral functional calculations with Quantum ESPRESSO
This repository contains...
| bin/ executables (N.B. this directory does not need to be added to $PATH)
| docs/ documentation (see https://koopmans-functionals.org/)
| src/ source code
| quantum_espresso/ modified versions of Quantum ESPRESSO that contain implementations of the Koopmans functionals
| pseudos/ pseudopotentials
| requirements/ python dependencies
| tests/ test suite
| tutorials/ tutorials
Quick installation
^^^^^^^^^^^^^^^^^^
For a quick installation one can simply run make; sudo make install
Detailed installation ^^^^^^^^^^^^^^^^^^^^^
Setting up a virtual environment """"""""""""""""""""""""""""""""
You are encouraged (but it is not necessary) to first create and activate a virtual environment as follows:
.. code-block:: bash
sudo apt-get install python3-pip pip3 install virtualenv virtualenv ~/venvs/koopmans source ~/venvs/koopmans/bin/activate
Note that koopmans requires python v3.7 or later. If your computer's version of python3 corresponds to an earlier version, install python v3.7 or later, and then direct virtualenv to create the virtual environment using that specific installation of python via
.. code-block:: bash
virtualenv ~/venvs/koopmans -p /usr/bin/python3.x
Fetching the submodules """""""""""""""""""""""
Now, ensure you have downloaded the various git submodules. To do so, run make submodules, or equivalently
.. code-block:: bash
git submodule init git submodule update
Compiling Quantum ESPRESSO """"""""""""""""""""""""""
Then you need to compile the copies of Quantum ESPRESSO. To do this, run
.. code-block:: bash
make espresso MPIF90=
where <mpif90> should be replaced by the name of your chosen MPI Fortran90 compiler e.g. MPIF90=mpiifort. The code should automatically detect and link the requisite libraries. (If this fails you may need to manually compile the two versions of Quantum ESPRESSO contained in the quantum_espresso/ directory.)
Adding Quantum ESPRESSO to your path """"""""""""""""""""""""""""""""""""
To add all of the Quantum ESPRESSO binaries to your path, run
.. code-block:: bash
sudo make install
By default this will copy the Quantum ESPRESSO binaries to /usr/local/bin. This requires sudo privileges. If you do not have sudo privileges, you can either (a) install the codes in a different location by running make install PREFIX=/path/to/bin/ (substitute /path/to/bin/ with any directory of your choosing that is on your path) or (b) append bin/ from the current directory to your path.
Installing the workflow manager """""""""""""""""""""""""""""""
Finally, install the python workflow manager, either via make workflow, or
.. code-block:: bash
python3 -m pip install --upgrade pip python3 -m pip install -e .
Calculations are run with the command
.. code-block:: bash
koopmans
where koopmans input file. For more details, refer to the online documentation <https://koopmans-docs.readthedocs.io>_.
Parallelism ^^^^^^^^^^^
In order to run the code in parallel, define the environment variables PARA_PREFIX and PARA_POSTFIX. These are defined in the same way as in Quantum ESPRESSO, e.g.
.. code-block:: bash
export PARA_PREFIX="srun" export PARA_POSTFIX="-npool 4"
Pseudopotentials ^^^^^^^^^^^^^^^^
Currently, Koopmans functionals only works with norm-conserving pseudopotentials. We suggest you use optimized norm-conserving Vanderbilt pseudopotentials, such as
SG15 library <http://www.quantum-simulation.org/potentials/sg15_oncv/index.htm>_Pseudo Dojo library <http://www.pseudo-dojo.org/index.html>_For convenience, koopmans already ships with both of these pseudopotential libraries and you can simply select the one you want to use using the pseudo_library keyword.
If you prefer to use your own pseudopotentials, add them to src/koopmans/pseudopotentials/<my_pseudos>/<functional>, where <my_pseudos> is a name of your choosing and <functional> is the functional used to generate your pseudopotentials. You can then direct koopmans to use these pseudopotentials by setting the keywords pseudo_library and base_functional to <my_pseudos> and <functional> respectively.
Alternatively, you can direct the code to always use your personal pseudopotentials directory by defining the variable
.. code-block:: bash
export ESPRESSO_PSEUDO="/path/to/pseudopotential/folder/"
Written and maintained by Edward Linscott, Riccardo De Gennaro, and Nicola Colonna (2020-)
For help and feedback email edward.linscott@gmail.com
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