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)