def setUp(self):
np.random.seed(
0
) # set random seed in order for the examples to reproduce the exact references
# setup molecules
molecule = Molecule()
molecule1 = molecule.copy()
molecule1.set_coordinates([0])
molecule1.name = 'TypeA'
molecule2 = molecule.copy()
molecule2.set_coordinates([1])
molecule2.name = 'TypeB'
molecule3 = molecule.copy()
molecule3.set_coordinates([2])
molecule3.name = 'TypeC'
# setup system
self.system = System(molecules=[molecule1, molecule2, molecule3],
supercell=[[3]])
# set initial exciton
# self.system.add_excitation_index(tt, 1)
# self.system.add_excitation_random(s1, 2)
self.system.add_excitation_index(s1, 0)
self.system.add_excitation_index(s1, 1)
def setUp(self):
# setup molecules
molecule = Molecule()
molecule1 = molecule.copy()
molecule1.set_coordinates([0])
molecule1.name = 'TypeA'
molecule2 = molecule.copy()
molecule2.set_coordinates([1])
molecule2.name = 'TypeB'
molecule3 = molecule.copy()
molecule3.set_coordinates([2])
molecule3.name = 'TypeC'
# setup system
self.system = System(molecules=[molecule1, molecule2, molecule3],
supercell=[[3]])
# set initial exciton
self.system.add_excitation_index(s1, 1)
self.system.add_excitation_index(s1, 0)
from kimonet.core.processes.decays import einstein_radiative_decay
au2dby = 1 / DEBYE_TO_AU
# TODO: this has to be adapted to new inerface in KIMONET
molecule = Molecule(
states=[State(label='gs', energy=0),
State(label='s1', energy=1.0)],
transition_moment={
('s1', 'gs'): [0.0001 * au2dby, 0.2673 * au2dby, -0.0230 * au2dby],
# ('s1', 'gs'): [0.0001 * au2dby, 0.3379 * au2dby, -0.0296 * au2dby],
('s2', 'gs'): [0.0140 * au2dby, 0.1174 * au2dby, 1.8592 * au2dby]
},
state='gs')
donor = molecule.copy()
acceptor = molecule.copy()
donor.set_orientation([0, 0, 0])
donor.set_coordinates(center_f1)
acceptor.set_orientation([0, 0, 0])
acceptor.set_coordinates(center_f2)
print('\n------------ S1 ---------------')
donor.state = 's1'
acceptor.state = 'gs'
electronic_coupling = forster_coupling_extended(
donor,
acceptor, [[100., 0, 0], [0, 100., 0], [0, 0, 100.]], [0, 0, 0],
rates = {
'TypeA': 1. / 100, # ns-1
'TypeB': 1. / 50, # ns-1
'TypeC': 1. / 25
} # ns-1
return rates[initial[0].get_center().name]
# states list
s1 = State(label='s1', energy=1.0, multiplicity=1, size=1)
s2 = State(label='s2', energy=1.5, multiplicity=1)
# setup molecules
molecule = Molecule()
molecule1 = molecule.copy()
molecule1.set_coordinates([0])
molecule1.name = 'TypeA'
molecule2 = molecule.copy()
molecule2.set_coordinates([1])
molecule2.name = 'TypeB'
molecule3 = molecule.copy()
molecule3.set_coordinates([2])
molecule3.name = 'TypeC'
# setup system
system = System(molecules=[molecule1, molecule2, molecule3], supercell=[[3]])
# set initial exciton