postqe
Postqe is a Python package to perform postprocessing calculations for results obtained with the Quantum Espresso (QE) code [1]. The package provides Python functions to post-process the results, such as plotting the charge density (or the bare/Hartree/total potentials) on 1D or 2D sections, fitting the total energy with Murnaghan Equation of State (EOS), etc. The package also exposes some QE functionalities in Python using the F2PY code [2] and wrappers to generate Python modules from QE dynamically linked libraries.
It is meant to be imported in your own Python code or used from the command line (see the Tutorial part of this documentation). It is also meant for people who want to tinker with the code and adapt it to their own needs. The package is based on numpy, scipy and matplotlib libraries.
Current features of the package include:
- Fit the total energy E_{tot}(V) with Murnaghan's equation of state
- Calculate and plot the electronic band structure
- Calculate and plot the electronic density of states (DOS)
- Plot 1D or 2D sections of the charge density
- Plot 1D or 2D sections of different potentials (Hartree, exchange-correlation, etc.)
| [1] | http://www.quantum-espresso.org/ |
| [2] | https://docs.scipy.org/doc/numpy-dev/f2py/ |
Installation
You can download all package files from GitHub and then install it with the command:
sudo python setup.py installUsage
The most useful functions for the user are directly accessible. You can import all of them as:
from postqe import *or you can import only the ones you need. The above command also makes available a number of useful constants that you can use for unit conversions.
More functions are available as submodules. See the related documentation for more details. Note, however, that most of these functions are less well documented and are meant for advanced users or if you want to tinker with the code.
Status
Development(Alpha)