Add tutorial on how to set chemical_species during ClusterSpace initialization
Description
A tutorial should be added to the advanced section of the user guide that illustrates the effective use of the chemical_species option.
Also a reasonably compact Examples block should be added to the ClusterSpace docstring.
For example
from ase.build import bulk
from ase.io import read
from icet import ClusterSpace
# (Mg,Zn)O alloy
prim = bulk('MgO', crystalstructure='rocksalt', a=6.0)
species = [['Mg', 'Zn'], ['O']]
cs = ClusterSpace(atoms=prim, cutoffs=[7.0], chemical_symbols=species)
print(cs)
# (Ga,Al)(As,Sb) alloy
prim = bulk('GaAs', crystalstructure='zincblende', a=6.5)
species = [['Ga', 'Al'], ['As', 'Sb']]
cs = ClusterSpace(atoms=prim, cutoffs=[7.0], chemical_symbols=species)
print(cs)
# Zeolite.
prim = read('structure-primitive.xyz')
species = 24*[['O']] + 12*[['Si', 'Al']]
cs = ClusterSpace(atoms=prim, cutoffs=[7.0], chemical_symbols=species)
print(cs)
# PdAu:H
prim = bulk('Pd')
species = [['Pd', 'Au'], ['H', 'X']]
cs = ClusterSpace(atoms=prim, cutoffs=[7.0], chemical_symbols=species)
print(cs)Demo
- new tutorial added
-
ClusterSpacedocstring extended