Example of TPA adsorption script : Transfer-matrix (TM) method

test_tm_TPA.py and TPA.7z

from susmost import *
from susmost.transferm import average_props

lt = load_lattice_task('models/TPA')
lt.set_ads_energy('TPA', 18.0)
lt.set_property('coverage', {'TPA':3.0} )

lt = joined_cells_lattice_task(lt, (3,4))  # use 3x4 surface suprecell per
# single lattice site

k_B = 0.0083            # Boltzmann constant
T = 300
beta = 1./(k_B * T)
N = 2  # width of the system modelled by transfer matrix in lattice sites,
           # total width in original unit cells equals 2x4 = 8

W = make_tensor(lt, beta)  # create tensor network model representation
tm_solution = solve_TM(W, N)
coverage_per_TM_state = average_props(lt.states, N, 'coverage', beta)
coverage = sum(tm_solution.probs * coverage_per_TM_state)

print ("Coverage =", coverage)