fft_electronic_spin_density

Perform FFT on Gaussian .cube files of charge or spin density, primarily to obtain the (magnetic) form factor for neutron scattering.

See the documentation website.

If you find this package useful, please cite L. Spitz, L. Vojáček, et al., under preparation.

Quick start

pip install fft_electronic_spin_density

then

git clone https://github.com/liborsold/fft_electronic_spin_density.git

and execute the ./examples/example_of_use.ipynb Jupyter notebook in the examples folder.

Usage

See the Examples section of the web documentation for details.