# Calculate photoabsorption spectrum as usual
folding = 'Gauss'
width = 0.1
e_min = 0.0
e_max = 4.0
photoabsorption_spectrum(lr,
'na2_casida_spectrum.dat',
folding=folding,
width=width,
e_min=e_min,
e_max=e_max,
delta_e=1e-2)
# Load GPAW object
calc = GPAW('na2_gs_casida.gpw')
# Calculate induced field
frequencies = [1.0, 2.08] # Frequencies of interest in eV
folding = 'Gauss' # Folding function
width = 0.1 # Line width for folding in eV
kickdir = 0 # Kick field direction 0, 1, 2 for x, y, z
ind = LrTDDFTInducedField(paw=calc,
lr=lr,
frequencies=frequencies,
folding=folding,
width=width,
kickdir=kickdir)
ind.calculate_induced_field(gridrefinement=2, from_density='comp')
ind.write('na2_casida_field.ind', mode='field')
# Load LrTDDFT object
lr = LrTDDFT('na2_lr.dat.gz')
# Calculate photoabsorption spectrum as usual
folding = 'Gauss'
width = 0.1
e_min = 0.0
e_max = 4.0
photoabsorption_spectrum(lr, 'na2_casida_spectrum.dat',
folding=folding, width=width,
e_min=e_min, e_max=e_max, delta_e=1e-2)
# Load GPAW object
calc = GPAW('na2_gs_casida.gpw')
print calc.wfs.rank_a
# Calculate induced field
frequencies = [1.0, 2.08] # Frequencies of interest in eV
folding = 'Gauss' # Folding function
width = 0.1 # Line width for folding in eV
kickdir = 0 # Kick field direction 0, 1, 2 for x, y, z
ind = LrTDDFTInducedField(paw=calc,
lr=lr,
frequencies=frequencies,
folding=folding,
width=width,
kickdir=kickdir)
ind.calculate_induced_field(gridrefinement=2, from_density='comp')
ind.write('na2_casida_field.ind', mode='field')
# Start from scratch
del lr
del calc
calc = GPAW('na2_gs_casida.gpw')
# calc.initialize_positions()
# calc.set_positions()
lr = LrTDDFT('na2_lr.dat.gz')
# 3) Calculate induced field
frequencies = [1.0, 2.08] # Frequencies of interest in eV
folding = 'Gauss' # Folding function
width = 0.1 # Line width for folding in eV
kickdir = 0 # Kick field direction 0, 1, 2 for x, y, z
ind = LrTDDFTInducedField(paw=calc,
lr=lr,
frequencies=frequencies,
folding=folding,
width=width,
kickdir=kickdir)
ind.calculate_induced_field(gridrefinement=2,
from_density='comp',
poissonsolver=poissonsolver,
extend_N_cd=3 * np.ones((3, 2), int),
deextend=True)
# Estimate tolerance (worst case error accumulation)
tol = (len(lr)**2 * ind.fieldgd.integrate(ind.fieldgd.zeros() + 1.0) *
max(density_eps, np.sqrt(poisson_eps)))
# tol = 0.702253185994
if do_print_values:
print('tol = %.12f' % tol)
calc.write('na2_gs_casida.gpw', mode='all')
# 2) Casida calculation
calc = GPAW('na2_gs_casida.gpw')
istart = 0
jend = 20
lr = LrTDDFT(calc, xc='LDA', istart=istart, jend=jend)
lr.diagonalize()
lr.write('na2_lr.dat.gz')
# 3) Calculate induced field
frequencies = [1.0, 2.08] # Frequencies of interest in eV
folding = 'Gauss' # Folding function
width = 0.1 # Line width for folding in eV
kickdir = 0 # Kick field direction 0, 1, 2 for x, y, z
ind = LrTDDFTInducedField(paw=calc, lr=lr, frequencies=frequencies, folding=folding, width=width, kickdir=kickdir)
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, 3175.76177761, tol)
equal(val2, 1700.43442519, tol)
