How to use the gpaw.lrtddft.LrTDDFT function in gpaw

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github rosswhitfield / ase / doc / ase / vibrations / H2_optical.py View on Github external
from gpaw import GPAW, FermiDirac
from gpaw.lrtddft import LrTDDFT

h = 0.25
atoms = Cluster('relaxed.traj')
atoms.minimal_box(3.5, h=h)

# relax the molecule
calc = GPAW(h=h, occupations=FermiDirac(width=0.1),
            eigensolver='cg', symmetry={'point_group': False},
            nbands=10, convergence={'eigenstates':1.e-5, 
                                    'bands':4})
atoms.calc = calc

# use only the 4 converged states for linear response calculation
rr = ResonantRaman(atoms, LrTDDFT, exkwargs={'jend':3})
rr.run()