domains['domain{}'.format(i + 1)] = {}
domains['domain{}'.format(i +
1)]['slab'] = globals()['surface_{}'.format(i +
1)]
domains['domain{}'.format(i + 1)]['sorbate'] = [
globals()['domain_sorbate_{}'.format(j + 1)]
for j in range(num_sorbate_slabs)
]
domains['domain{}'.format(i + 1)]['wt'] = getattr(
globals()['rgh_wt'], 'wt_domain{}'.format(i + 1))
domains['domain{}'.format(i + 1)]['sorbate_sym'] = globals()[
'sorbate_syms_{}'.format(i + 1)]
domains['domain{}'.format(i + 1)]['layered_water'] = rgh_lw
sample = model.Sample(inst,
bulk,
domains,
unitcell,
surface_parms=surface_parms)
#/sample/end#
def Sim(data, VARS=vars()):
F = []
fom_scaler = []
beta = rgh.beta
#/update_sorbate/begin#
for i in range(num_sorbate_slabs):
VARS['{}{}'.format(VARS['sorbate_instance_head'],
i + 1)].set_coordinate_all_rgh()
#/update_sorbate/end#
#/sorbatesym/end#
#/sample/begin#
domains = {}
for i in range(num_surface_slabs):
domains['domain{}'.format(i + 1)] = {}
domains['domain{}'.format(i +
1)]['slab'] = globals()['surface_{}'.format(i +
1)]
domains['domain{}'.format(i + 1)]['sorbate'] = globals()[
'sorbate_{}'.format(i + 1)]
domains['domain{}'.format(i + 1)]['wt'] = getattr(
globals()['rgh_wt'], 'wt_domain{}'.format(i + 1))
domains['domain{}'.format(i + 1)]['sorbate_sym'] = globals()[
'sorbate_syms_{}'.format(i + 1)]
sample = model.Sample(inst, bulk, domains, unitcell)
#/sample/end#
def Sim(data, VARS=vars()):
F = []
fom_scaler = []
beta = rgh.beta
#/update_sorbate/begin#
for i in range(num_sorbate_slabs):
VARS['{}{}'.format(VARS['sorbate_instance_head'],
i + 1)].set_coordinate_all_rgh()
#/update_sorbate/end#
#normalize the domain weight to make total = 1