qe-rho 1.0.6

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

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()

update log

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

TODO

• HDF5 support
• spin support