plot_three_particle_contribution Namespace Reference

Functions
def	find_nearest_index

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

Function Documentation

def plot_three_particle_contribution.find_nearest_index	(		array,
			value
	)

Definition at line 9 of file plot_three_particle_contribution.py.

def find_nearest_index(array, value):
    idx = (np.abs(array-value)).argmin()
    return idx