Building models in Python code
Describing lattice
cell,atoms = make_hexagonal_plane_cell(a)
Registering properties of states of lattice sites
register_properties('monomer_count','dimer_count')
Describing states of lattice sites
mono_state = SiteStateType('monomer', make_single_point_zmatrix(), -mu, ['O'],
coverage=1., monomer_count=1., dimer_count=0.)
dimer_state = SiteStateType('dimer', make_dimer_zmatrix(a), -mu-20.0, ['Au','S'],
coverage=2., monomer_count=0., dimer_count=1.)
empty_state = SiteStateType('Empty',make_single_point_zmatrix(), 0.0, ['H'],
coverage=0., monomer_count=0., dimer_count=0.)
Lateral interactions potential
interaction = lambda cc1,cc2: nearest_int(cc1, cc2, INF_E)
Creating LatticeTask for abstract model
lt = normal_lattice_task([empty_state, mono_state, dimer_state], cell, atoms, interaction, r_cut_off, INF_E)