fft_electronic_spin_density.classes

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

Functions

exchange_integral(rho1, rho2, r1, r2)	Calculate the exchange integral between two orbitals.
get_XY_meshgrid_in_space([u, v, origin, ...])	Generate a meshgrid of points in the uv plane shifted to origin.
get_interpolator(interpolator_name, X, fX[, ...])	Create or load an interpolator for the given data.
plot_density(r_dist, fX_interp, suffix[, ...])
test_shift()	Test the shift of a 3D array using numpy's fftshift function.
windows_long_path(path)
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.
workflow_exchange_integrals(rho1, rho2)	Calculate the exchange integral between two orbitals.
workflow_plot_all_densities_integrated()
workflow_plot_all_densities_interpolated()
workflow_plot_density([suffix, ...])
workflow_wannier([xsf_paths_up_down, ...])	Workflow to convert an XSF file to a CUBE file and produce the density. params: xsf_name: name of the XSF file to convert spin: 'up' or 'down' for the spin density.
xsf_to_cube([xsf_path, normalize])	Convert an XSF file to a CUBE file.

Classes

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

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