Metadata-Version: 2.1
Name: qe-rho
Version: 1.0.1
Summary: A package to generate charge-density.dat for Quantum ESPRESSO
Home-page: https://github.com/ziangziangziang/pyQErho
Author: Ziang
Author-email: ziang.zhang@kaust.edu.sa
License: UNKNOWN
Project-URL: Bug Tracker, https://github.com/pypa/sampleproject/issues
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE

# 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





