def calculate_energies_and_modes(self):
if hasattr(self, 'im_r'):
return
ResonantRaman.calculate_energies_and_modes(self)
# single transitions and their occupation
om_Q = self.om_Q[self.skip:]
om_v = om_Q
ndof = len(om_Q)
n_vQ = np.eye(ndof, dtype=int)
l_Q = range(ndof)
ind_v = list(combinations_with_replacement(l_Q, 1))
if self.combinations > 1:
if not self.combinations == 2:
raise NotImplementedError
for c in range(2, self.combinations + 1):
ind_v += list(combinations_with_replacement(l_Q, c))
nv = len(ind_v)
n_vQ = np.zeros((nv, ndof), dtype=int)
om_v = np.zeros((nv), dtype=float)
for j, wt in enumerate(ind_v):
for i in wt:
n_vQ[j, i] += 1
om_v = n_vQ.dot(om_Q)
self.ind_v = ind_v
self.om_v = om_v
self.n_vQ = n_vQ # how many of each
self.d_vQ = np.where(n_vQ > 0, 1, 0) # do we have them ?
def read(self, method='standard', direction='central'):
ResonantRaman.read(self, method, direction)
# single transitions and their occupation
om_Q = self.om_Q[self.skip:]
om_v = om_Q
ndof = len(om_Q)
n_vQ = np.eye(ndof, dtype=int)
l_Q = range(ndof)
ind_v = list(combinations_with_replacement(l_Q, 1))
if self.combinations > 1:
if not self.combinations == 2:
raise NotImplementedError
for c in range(2, self.combinations + 1):
ind_v += list(combinations_with_replacement(l_Q, c))
nv = len(ind_v)
n_vQ = np.zeros((nv, ndof), dtype=int)
om_v = np.zeros((nv), dtype=float)
for j, wt in enumerate(ind_v):
for i in wt:
n_vQ[j, i] += 1
om_v = n_vQ.dot(om_Q)
self.ind_v = ind_v
self.om_v = om_v
self.n_vQ = n_vQ # how many of each
self.d_vQ = np.where(n_vQ > 0, 1, 0) # do we have them ?
def __init__(self, *args, **kwargs):
"""
Parameters
----------
all from ResonantRaman.__init__
combinations: int
Combinations to consider for multiple excitations.
Default is 1, possible 2
skip: int
Number of first transitions to exclude. Default 0,
recommended: 5 for linear molecules, 6 for other molecules
nm: int
Number of intermediate m levels to consider, default 20
"""
self.combinations = kwargs.pop('combinations', 1)
self.skip = kwargs.pop('skip', 0)
self.nm = kwargs.pop('nm', 20)
approximation = kwargs.pop('approximation', 'Albrecht')
ResonantRaman.__init__(self, *args, **kwargs)
self.set_approximation(approximation)
def __init__(self, *args, **kwargs):
self.set_approximation(kwargs.pop('approximation', 'Profeta'))
self.nonresonant = kwargs.pop('nonresonant', True)
ResonantRaman.__init__(self, *args, **kwargs)
def __init__(self, *args, **kwargs):
self._approx = 'PlaczekAlpha'
ResonantRaman.__init__(self, *args, **kwargs)
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'
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,
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,