# 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')