fft_electronic_spin_density.classes

Contains the Density class for reading, visualizing and fourier transforming (spin) density from gaussian .cube files.

Functions

test_shift()	Test the shift of a 3D array using numpy's fftshift function.
workflow(output_folder, site_idx, ...)	Main workflow for the analysis of the 3D scalar field.
workflow_autocorrelation_term(parameters_model)	Workflow for the analysis of the autocorrelation term.
workflow_density_vs_cutoff_radius([...])	Workflow for the analysis of the density vs.

Classes

Density([fname_cube_file, permutation, ...])

Read, visualize and fourier transform (spin) density from gaussian .cube files.