qe-rho

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


License
MIT
Install
pip install qe-rho==1.0.6

Documentation

qeRho

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/pwscf.in')

# save charge-density.dat to folder pwscf.save
rho.saverhog('pwscf.save')

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

TODO

  • HDF5 support
  • spin support