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import numpy as np
from ase.io import write
from gpaw import GPAW
from gpaw.tddft.units import au_to_eV
from gpaw.lcaotddft.densitymatrix import DensityMatrix
from gpaw.lcaotddft.frequencydensitymatrix import FrequencyDensityMatrix
# Load the objects
calc = GPAW('unocc.gpw', txt=None)
calc.initialize_positions() # Initialize in order to calculate density
dmat = DensityMatrix(calc)
fdm = FrequencyDensityMatrix(calc, dmat, 'fdm.ulm')
def do(w):
# Select the frequency and the density matrix
rho_MM = fdm.FReDrho_wuMM[w][0]
freq = fdm.freq_w[w]
frequency = freq.freq * au_to_eV
print(f'Frequency: {frequency:.2f} eV')
print(f'Folding: {freq.folding}')
# Induced density
rho_g = dmat.get_density([rho_MM.imag])
# Save as a cube file
write(f'ind_{frequency:.2f}.cube', calc.atoms, data=rho_g)
# Calculate dipole moment for reference
dm_v = dmat.density.finegd.calculate_dipole_moment(rho_g, center=True)
absorption = 2 * freq.freq / np.pi * dm_v[0] / au_to_eV * 1e5
print(f'Total absorption: {absorption:.2f} eV^-1')
do(0)
do(1)
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