How to use the gpaw.lrtddft.LrTDDFT function in gpaw
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rosswhitfield / ase / doc / ase / vibrations / H2_optical.py View on Github 
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()gpaw
GPAW: DFT and beyond within the projector-augmented wave method
GPL-3.0
Latest version published 4 months ago