qe-rho 1.0.0

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

qeRho

The module is to generate the initial guess charge density for quantum-espresso pwscf calculations. Currently the module supports nspin=1, binary output (no HDF5 supported). The output charge density should be sorted in next subversion.

to install

pip install ./

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
rhor = rho.rho_g2r()