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from ase import Atoms
from gpaw import GPAW
from gpaw.lrtddft import LrTDDFT
# Na2 cluster
atoms = Atoms(symbols='Na2',
positions=[(0, 0, 0), (3.0, 0, 0)],
pbc=False)
atoms.center(vacuum=6.0)
# Standard ground state calculation with empty states
calc = GPAW(nbands=100, h=0.4, setups={'Na': '1'})
atoms.calc = calc
energy = atoms.get_potential_energy()
calc = calc.fixed_density(
convergence={'bands': 90})
calc.write('na2_gs_casida.gpw', mode='all')
# Standard Casida calculation
calc = GPAW('na2_gs_casida.gpw')
istart = 0
jend = 90
lr = LrTDDFT(calc, xc='LDA', restrict={'istart': istart, 'jend': jend})
lr.diagonalize()
lr.write('na2_lr.dat.gz')
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