electrostatic_potential.py File Reference

Go to the source code of this file.

Namespaces
	electrostatic_potential

Constant Groups
	electrostatic_potential

Functions
def	electrostatic_potential.draw_atoms

Variables
tuple	electrostatic_potential.parser = ArgumentParser()
tuple	electrostatic_potential.args = parser.parse_args()
string	electrostatic_potential.output_dir = "tmp"
string	electrostatic_potential.path_name = "/home/svenni/Dropbox/projects/programming/hartree-fock/build-hartree-fock-stan-Desktop_Qt_5_2_1_GCC_64bit-Release/app"
tuple	electrostatic_potential.atoms_data_file = h5py.File(join(path_name, "results.h5"))
tuple	electrostatic_potential.atom_meta = atoms_data_file.get("atomMeta")
tuple	electrostatic_potential.atoms = atoms_data_file.get("state")
string	electrostatic_potential.file_name = "electrostatic_potential.h5"
tuple	electrostatic_potential.density_file = h5py.File(join(path_name, file_name))
tuple	electrostatic_potential.data = density_file.get("dataset")
tuple	electrostatic_potential.n_electrons = draw_atoms(atoms, atom_meta)
tuple	electrostatic_potential.data_max_min_diff = (data.max() - data.min())
list	electrostatic_potential.levels = [0.0003, 0.008]
list	electrostatic_potential.contours = []
tuple	electrostatic_potential.iso = mlab.contour3d(X, Y, Z, data, vmin=contours[0], vmax=contours[-1], opacity=0.5, contours=contours)