plot_three_particle_contribution.py File Reference

Go to the source code of this file.

Namespaces
	plot_three_particle_contribution

Constant Groups
	plot_three_particle_contribution

Functions
def	plot_three_particle_contribution.find_nearest_index

Variables
tuple	plot_three_particle_contribution.parser = ArgumentParser()
tuple	plot_three_particle_contribution.args = parser.parse_args()
tuple	plot_three_particle_contribution.output_dir = os.path.abspath("tmp")
	plot_three_particle_contribution.states_files = args.two_body_states
	plot_three_particle_contribution.energy_min = inf
	plot_three_particle_contribution.energy_max = -inf
list	plot_three_particle_contribution.energies = []
list	plot_three_particle_contribution.r12s = []
tuple	plot_three_particle_contribution.f = h5py.File(statesFile, "r")
tuple	plot_three_particle_contribution.atomsMeta = f.get("atomMeta")
list	plot_three_particle_contribution.energyOffset = atomsMeta.attrs["energyOffset"]
tuple	plot_three_particle_contribution.states = f.get("/states")
tuple	plot_three_particle_contribution.atoms = states.get(stateName)
list	plot_three_particle_contribution.r12 = atoms.attrs["r12"]
list	plot_three_particle_contribution.energy = atoms.attrs["energy"]
tuple	plot_three_particle_contribution.two_body_r12s = array(r12s)
tuple	plot_three_particle_contribution.two_body_energies = array(energies)
dictionary	plot_three_particle_contribution.plots = {}
	plot_three_particle_contribution.energy_differences_min = inf
	plot_three_particle_contribution.energy_differences_max = -inf
list	plot_three_particle_contribution.r13 = atoms.attrs["r13"]
list	plot_three_particle_contribution.angle = atoms.attrs["angle"]
string	plot_three_particle_contribution.plot_name = "%.4f"
	plot_three_particle_contribution.atom2_x = r12
tuple	plot_three_particle_contribution.atom3_x = cos(angle)
tuple	plot_three_particle_contribution.atom3_y = sin(angle)
tuple	plot_three_particle_contribution.r23_vector = array([atom3_x - atom2_x, atom3_y - 0.0, 0.0 - 0.0])
tuple	plot_three_particle_contribution.r23 = linalg.norm(r23_vector)
tuple	plot_three_particle_contribution.index12 = find_nearest_index(two_body_r12s, r12)
tuple	plot_three_particle_contribution.index13 = find_nearest_index(two_body_r12s, r13)
tuple	plot_three_particle_contribution.index23 = find_nearest_index(two_body_r12s, r23)
list	plot_three_particle_contribution.energy_difference = energy-two_body_energies[index12]
list	plot_three_particle_contribution.r12_min = atomsMeta.attrs["r12Min"]
list	plot_three_particle_contribution.r12_max = atomsMeta.attrs["r12Max"]
list	plot_three_particle_contribution.r13_min = atomsMeta.attrs["r13Min"]
list	plot_three_particle_contribution.r13_max = atomsMeta.attrs["r13Max"]
list	plot_three_particle_contribution.angle_min = atomsMeta.attrs["angleMin"]
list	plot_three_particle_contribution.angle_max = atomsMeta.attrs["angleMax"]
tuple	plot_three_particle_contribution.r13s = linspace(r13_min, r13_max, 25)
tuple	plot_three_particle_contribution.n_plots = len(plots)
tuple	plot_three_particle_contribution.n_plots_per_dim = int(sqrt(n_plots) + 1)
int	plot_three_particle_contribution.plot_counter = 1
	plot_three_particle_contribution.vmin = energy_differences_min
	plot_three_particle_contribution.vmax = energy_differences_max
tuple	plot_three_particle_contribution.fig = figure(figsize=(10,10))
tuple	plot_three_particle_contribution.ax = fig.add_subplot(n_plots_per_dim, n_plots_per_dim, plot_counter)
list	plot_three_particle_contribution.values = plots[plot_name]
tuple	plot_three_particle_contribution.grid_energies = griddata(array(values["r12s_r13s"]), array(values["energies"]), (grid_r12s, grid_r13s), method="nearest")
tuple	plot_three_particle_contribution.grid_energy_differences = griddata(array(values["r12s_r13s"]), array(values["energy_differences"]), (grid_r12s, grid_r13s), method="nearest")
tuple	plot_three_particle_contribution.img = contour(r12s, r13s, grid_energy_differences, 50, vmin=vmin, vmax=vmax)