c = 5.0
H2 = Atoms([
Atom('H', (a / 2, a / 2, (c - R) / 2)),
Atom('H', (a / 2, a / 2, (c + R) / 2))
],
cell=(a, a, c))
calc = GPAW(xc=xc, nbands=3, spinpol=False, eigensolver='rmm-diis', txt=txt)
H2.set_calculator(calc)
H2.get_potential_energy()
gsname = exname = 'rraman'
rr = ResonantRaman(H2,
KSSingles,
gsname=gsname,
exname=exname,
exkwargs={
'eps': 0.0,
'jend': 1
})
rr.run()
# check size
kss = KSSingles('rraman-d0.010.eq.ex.gz')
assert (len(kss) == 1)
rr = ResonantRaman(
H2,
KSSingles,
gsname=gsname,
exname=exname,
verbose=True,
from ase.vibrations.resonant_raman import ResonantRaman
from gpaw.cluster import Cluster
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()
c = 5.0
H2 = Atoms([
Atom('H', (a / 2, a / 2, (c - R) / 2)),
Atom('H', (a / 2, a / 2, (c + R) / 2))
],
cell=(a, a, c))
calc = GPAW(xc=xc, nbands=3, spinpol=False, eigensolver='rmm-diis', txt=txt)
H2.set_calculator(calc)
H2.get_potential_energy()
gsname = exname = 'rraman'
exkwargs = {'eps': 0.0, 'jend': 1}
pz = ResonantRaman(H2,
KSSingles,
gsname=gsname,
exname=exname,
exkwargs=exkwargs,
overlap=lambda x, y: Overlap(x).pseudo(y))
pz.run()
# check size
kss = KSSingles('rraman-d0.010.eq.ex.gz')
assert (len(kss) == 1)
om = 5
# Does Albrecht A work at all ?
# -----------------------------
al = Albrecht(H2,
KSSingles,