# 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',
poissonsolver=poissonsolver,
extend_N_cd=3 * np.ones((3, 2), int),
deextend=True)
# Save
ind.write('na2_td_field.ind', 'all')
ind.paw = None
td_calc = None
ind = None
# Read data (test also field data I/O)
ind = BaseInducedField(filename='na2_td_field.ind',
readmode='field')
# Estimate tolerance (worst case error accumulation)
tol = (iterations * ind.fieldgd.integrate(ind.fieldgd.zeros() + 1.0) *
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')
# Test
from gpaw.test import equal
tol = 0.0001
val1 = ind.fieldgd.integrate(ind.Ffe_wg[0])
val2 = ind.fieldgd.integrate(np.abs(ind.Fef_wvg[0][0]))
val3 = ind.fieldgd.integrate(np.abs(ind.Fef_wvg[0][1]))
val4 = ind.fieldgd.integrate(np.abs(ind.Fef_wvg[0][2]))
val5 = ind.fieldgd.integrate(ind.Ffe_wg[1])
val6 = ind.fieldgd.integrate(np.abs(ind.Fef_wvg[1][0]))
val7 = ind.fieldgd.integrate(np.abs(ind.Fef_wvg[1][1]))
val8 = ind.fieldgd.integrate(np.abs(ind.Fef_wvg[1][2]))
equal(val1, 3307.77279745, tol)
equal(val2, 2.24614158834, tol)
from gpaw.tddft import TDDFT
from gpaw.inducedfield.inducedfield_fdtd import (FDTDInducedField,
calculate_hybrid_induced_field
)
from gpaw.inducedfield.inducedfield_tddft import TDDFTInducedField
td_calc = TDDFT('td.gpw')
# Classical subsystem
cl_ind = FDTDInducedField(filename='cl.ind', paw=td_calc)
cl_ind.calculate_induced_field(gridrefinement=2)
cl_ind.write('cl_field.ind', mode='all')
# Quantum subsystem
qm_ind = TDDFTInducedField(filename='qm.ind', paw=td_calc)
qm_ind.calculate_induced_field(gridrefinement=2)
qm_ind.write('qm_field.ind', mode='all')
# Total system, interpolate/extrapolate to a grid with spacing h
tot_ind = calculate_hybrid_induced_field(cl_ind, qm_ind, h=1.0)
tot_ind.write('tot_field.ind', mode='all')
from gpaw.tddft import TDDFT, photoabsorption_spectrum
from gpaw.inducedfield.inducedfield_tddft import TDDFTInducedField
# Calculate photoabsorption spectrum as usual
folding = 'Gauss'
width = 0.1
e_min = 0.0
e_max = 4.0
photoabsorption_spectrum('na2_td_dm.dat', 'na2_td_spectrum_x.dat',
folding=folding, width=width,
e_min=e_min, e_max=e_max, delta_e=1e-2)
# Load TDDFT object
td_calc = TDDFT('na2_td.gpw')
# Load InducedField object
ind = TDDFTInducedField(filename='na2_td.ind',
paw=td_calc)
# Calculate induced electric field
ind.calculate_induced_field(gridrefinement=2, from_density='comp')
# Save induced electric field
ind.write('na2_td_field.ind', mode='all')
