A package to generate charge-density.dat for Quantum ESPRESSO
Project description
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
- 2022-07-16 added
meshplot.pwscfplot
, plot SAD and converged charge density and difference between them.
TODO
- HDF5 support
- spin support
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