orbital_density.py File Reference

Go to the source code of this file.

Namespaces
	orbital_density

Constant Groups
	orbital_density

Functions
def	orbital_density.draw_atoms

Variables
tuple	orbital_density.parser = ArgumentParser()
tuple	orbital_density.args = parser.parse_args()
string	orbital_density.output_dir = "tmp"
tuple	orbital_density.atoms_data_file = h5py.File(join(args.results_path, "results.h5"))
tuple	orbital_density.atom_meta = atoms_data_file.get("atomMeta")
tuple	orbital_density.atoms = atoms_data_file.get("state")
	orbital_density.contours = args.contours
int	orbital_density.counter = 0
tuple	orbital_density.density_file = h5py.File(density_file_name)
tuple	orbital_density.data = density_file.get("dataset")
tuple	orbital_density.n_electrons = draw_atoms(atoms, atom_meta)
tuple	orbital_density.data_max_min_diff = (data.max() - data.min())
tuple	orbital_density.iso = mlab.contour3d(X, Y, Z, data, vmin=contours[0], vmax=contours[-1], opacity=0.5, contours=contours)