td_calc.hamiltonian.poisson.set_kick(kick)
# Attach InducedFields to the calculation
frequencies = [2.05, 4.0]
width = 0.15
cl_ind = FDTDInducedField(paw=td_calc, frequencies=frequencies, width=width)
qm_ind = TDDFTInducedField(paw=td_calc, frequencies=frequencies, width=width)
# Propagate TDDFT and FDTD
td_calc.propagate(time_step, iterations // 2, 'dm.dat', 'td.gpw')
td_calc.write('td.gpw', 'all')
cl_ind.write('cl.ind')
qm_ind.write('qm.ind')
td_calc = None
cl_ind.paw = None
qm_ind.paw = None
cl_ind = None
qm_ind = None
# Restart
td_calc = TDDFT('td.gpw')
cl_ind = FDTDInducedField(filename='cl.ind', paw=td_calc)
qm_ind = TDDFTInducedField(filename='qm.ind', paw=td_calc)
td_calc.propagate(time_step, iterations // 2, 'dm.dat', 'td.gpw')
td_calc.write('td.gpw', 'all')
cl_ind.write('cl.ind')
qm_ind.write('qm.ind')
# Test
ref_cl_dipole_moment = [5.25374117e-14, 5.75811267e-14, 3.08349334e-02]
ref_qm_dipole_moment = [1.78620337e-11, -1.57782578e-11, 5.21368300e-01]
frequencies = [1.0, 2.08] # Frequencies of interest in eV
folding = 'Gauss' # Folding function
width = 0.1 # Line width for folding in eV
ind = TDDFTInducedField(paw=td_calc,
frequencies=frequencies,
folding=folding,
width=width,
restart_file='na2_td.ind')
# Propagate as usual
td_calc.propagate(time_step, iterations // 2, 'na2_td_dm.dat', 'na2_td.gpw')
# Save TDDFT and InducedField objects
td_calc.write('na2_td.gpw', mode='all')
ind.write('na2_td.ind')
ind.paw = None
# Restart and continue
td_calc = TDDFT('na2_td.gpw')
# Load and attach InducedField object
ind = TDDFTInducedField(filename='na2_td.ind',
paw=td_calc,
restart_file='na2_td.ind')
# Continue propagation as usual
td_calc.propagate(time_step, iterations // 2, 'na2_td_dm.dat', 'na2_td.gpw')
# Calculate induced electric field
ind.calculate_induced_field(gridrefinement=2,
from_density='comp',
folding = 'Gauss' # Folding function
width = 0.1 # Line width for folding in eV
ind = TDDFTInducedField(paw=td_calc,
frequencies=frequencies,
folding=folding,
width=width,
restart_file='na2_td.ind')
# Propagate as usual
td_calc.propagate(time_step, iterations/2, 'na2_td_dm.dat', 'na2_td.gpw')
# Save TDDFT and InducedField objects
td_calc.write('na2_td.gpw', mode='all')
ind.write('na2_td.ind')
ind.paw = None
# Restart and continue
td_calc = TDDFT('na2_td.gpw')
# Load and attach InducedField object
ind = TDDFTInducedField(filename='na2_td.ind',
paw=td_calc,
restart_file='na2_td.ind')
# Continue propagation as usual
td_calc.propagate(time_step, iterations/2, 'na2_td_dm.dat', 'na2_td.gpw')
# Calculate induced electric field
ind.calculate_induced_field(gridrefinement=2, from_density='comp')
