# coding: utf-8

from msspec.calculator import MSSPEC
from msspec.utils import *

from ase.build  import bulk
from ase.visualize import view

a0 = 3.6 # The lattice parameter in angstroms

# Create the copper cubic cell
cluster = bulk('Cu', a=a0, cubic=True)
# Repeat the cell many times along x, y and z
cluster = cluster.repeat((4, 4, 4))
# Put the center of the structure at the origin
center_cluster(cluster)
# Keep atoms inside a given radius
cluster = cut_sphere(cluster, radius=a0 + .01)
# Keep only atoms below the plane z <= 0
cluster = cut_plane(cluster, z=0.1)

# Set the absorber (the deepest atom centered in the xy-plane)
cluster.absorber = get_atom_index(cluster, 0, 0, -a0)
# Create a calculator for the PhotoElectron Diffration
calc = MSSPEC(spectroscopy='PED')
# Set the cluster to use for the calculation
calc.set_atoms(cluster)

# Run the calculation
data = calc.get_theta_scan(level='2p3/2')

# Show the results
data.view()
#calc.shutdown()