Skip to main content

A package to generate charge-density.dat for Quantum ESPRESSO

Project description


The module is to generate a charge density file charge-density.dat for quantum espresso to read.

to install

pip install qe_rho

to use

# import superposition of atomic density
from qe_rho import SAD

# initialize SAD density
rho = SAD('tests/')

# save charge-density.dat to folder

# output real-space charge density in a 3D numpy array
rhor = rho.rho_g2r()

update log

  1. 2022-07-16 added meshplot.pwscfplot, plot SAD and converged charge density and difference between them.


  • HDF5 support
  • spin support

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

qe-rho-1.0.6.tar.gz (23.2 kB view hashes)

Uploaded Source

Built Distribution

qe_rho-1.0.6-py3-none-any.whl (24.7 kB view hashes)

Uploaded Python 3

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page