def load_data_from_cube(self, URL): # -> create either psi[x,y,z]
# or psik[kx,ky,kz]
# Last element in URL are the parameters. The first element
# is the orbital to load as a list of length 2
# with first entry being the URL, the second the meta_data
# dictionary
*orbital, options = URL
name, *parameters = options
self.data = SlicedData.init_from_orbital_cube(
name, orbital, parameters)
self.change_slice(0, 0)
# ... or choose URL pointing to cubefile
#cube_file = 'http://143.50.77.12/OrganicMolecule/B3LYP/5A/charge0mult1/5A_MO_73'
# Create SlicedData object
orbital = [[cube_file, {}]]
name = '5A H**O'
parameters = [
'k-space', # either 'real-space' or 'k-space'
0.15, # desired resolution for 3D-Fourier-Transform.
150, # maximum kinetic energy in eV
'real'
] # choose between 'real', 'imag', 'abs' or 'abs2'
# for Re(), Im(), |..| or |..|^2
orbital_slices = SlicedData.init_from_orbital_cube(name, orbital, parameters)
# Plot some slices
fig, _ax = plt.subplots(3, 3)
ax = _ax.flatten()
nplots = len(ax)
nslice = orbital_slices.data.shape[0]
count = 0
for i in range(0, nslice, 1 + nslice // nplots):
plot_data = orbital_slices.slice_from_index(i)
ax[count].imshow(plot_data.data)
count += 1
plt.show()