SimpleRate(initial_states=(t1, t1), final_states=(s1, gs),
rate_constant=1.8e-6, # ns^-1
description='triplet-triplet annihilation'),
#SimpleRate(initial_states=(s1, s1), final_states=(gs, gs),
# rate_constant=1,
# description='singlet-singlet annihilation'),
#SimpleRate(initial_states=(t1, s1), final_states=(gs, gs),
# rate_constant=100,
# description='singlet-triplet annihilation'),
]
np.random.seed(0)
system.add_excitation_random(s1, 2)
system_test_info(system)
visualize_system(system)
# exit()
trajectories = calculate_kmc(system,
num_trajectories=50, # number of trajectories that will be simulated
max_steps=1000, # maximum number of steps for trajectory allowed
silent=False)
store_trajectory_list(trajectories, 'singlet_fission.h5')
#trajectories = load_trajectory_list('singlet_fission.h5')
analysis = TrajectoryAnalysis(trajectories)
for s in ['s1', 't1']:
print('STATE: ', s)
# store structure in file
struct_c.to(filename='naphtalene.cif')
struct_c.to(filename='POSCAR')
scale_factor = 50
molecule = Molecule(
states=[State(label='gs', energy=0.0),
State(label='s1', energy=1.0)],
transition_moment={
('s1', 'gs'): dipole * scale_factor,
('s2', 'gs'): dipole2 * scale_factor
}, # transition dipole moment of the molecule (Debye)
)
system = crystal_system(conditions={},
molecules=[molecule],
scaled_site_coordinates=[position],
unitcell=lattice.matrix,
dimensions=[1, 1, 1],
orientations=[params])
print('TM: {}'.format(
system.molecules[0].get_transition_moment(to_state='s1')))
print('TM_test: {}'.format(
get_dipole_in_basis(
np.array(dipole) * ATOMIC_TO_ANGS_EL * scale_factor, ev_dipole,
ev)))
visualize_system(system)
visualize_system(system, dipole='s1')