A package to generate charge-density.dat for Quantum ESPRESSO
Project description
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()
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