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from gpaw import GPAW, FermiDirac
from gpaw.cluster import Cluster
from gpaw.lrtddft import LrTDDFT
from ase.vibrations.resonant_raman import ResonantRamanCalculator
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': 1.0e-5, 'bands': 4},
)
atoms.calc = calc
# use only the 4 converged states for linear response calculation
rmc = ResonantRamanCalculator(
atoms, LrTDDFT, exkwargs={'restrict': {'jend': 3}}
)
rmc.run()
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