def ibz2bz(self, atoms):
"""Transform wave functions in IBZ to the full BZ."""
assert self.kd.comm.size == 1
# New k-point descriptor for full BZ:
kd = KPointDescriptor(self.kd.bzk_kc, nspins=self.nspins)
#kd.set_symmetry(atoms, self.setups, enabled=False)
kd.set_communicator(serial_comm)
self.pt = LFC(self.gd, [setup.pt_j for setup in self.setups],
kd,
dtype=self.dtype)
self.pt.set_positions(atoms.get_scaled_positions())
self.initialize_wave_functions_from_restart_file()
weight = 2.0 / kd.nspins / kd.nbzkpts
# Build new list of k-points:
kpt_u = []
for s in range(self.nspins):
for k in range(kd.nbzkpts):
# Index of symmetry related point in the IBZ
ik = self.kd.bz2ibz_k[k]
r, u = self.kd.get_rank_and_index(s, ik)
assert r == 0
kpt = self.kpt_u[u]
phase_cd = np.exp(2j * np.pi * self.gd.sdisp_cd *
kd.bzk_kc[k, :, np.newaxis])
# New k-point:
kpt2 = KPoint(weight, s, k, k, phase_cd)
kpt2.f_n = kpt.f_n / kpt.weight / kd.nbzkpts * 2 / self.nspins
kpt2.eps_n = kpt.eps_n.copy()
# Transform wave functions using symmetry operation:
Psit_nG = self.gd.collect(kpt.psit_nG)
if Psit_nG is not None:
Psit_nG = Psit_nG.copy()
for Psit_G in Psit_nG:
Psit_G[:] = self.kd.transform_wave_function(Psit_G, k)
kpt2.psit_nG = self.gd.empty(self.bd.nbands, dtype=self.dtype)
self.gd.distribute(Psit_nG, kpt2.psit_nG)
# Calculate PAW projections:
kpt2.P_ani = self.pt.dict(len(kpt.psit_nG))
self.pt.integrate(kpt2.psit_nG, kpt2.P_ani, k)
kpt_u.append(kpt2)
self.kd = kd
self.kpt_u = kpt_u
def ibz2bz(self, atoms):
"""Transform wave functions in IBZ to the full BZ."""
assert self.kd.comm.size == 1
# New k-point descriptor for full BZ:
kd = KPointDescriptor(self.kd.bzk_kc, nspins=self.nspins)
kd.set_symmetry(atoms, self.setups, usesymm=None)
kd.set_communicator(serial_comm)
self.pt = LFC(self.gd, [setup.pt_j for setup in self.setups],
kd, dtype=self.dtype)
self.pt.set_positions(atoms.get_scaled_positions())
self.initialize_wave_functions_from_restart_file()
weight = 2.0 / kd.nspins / kd.nbzkpts
# Build new list of k-points:
kpt_u = []
for s in range(self.nspins):
for k in range(kd.nbzkpts):
# Index of symmetry related point in the IBZ
ik = self.kd.bz2ibz_k[k]
r, u = self.kd.get_rank_and_index(s, ik)
assert r == 0
kpt = self.kpt_u[u]
phase_cd = np.exp(2j * np.pi * self.gd.sdisp_cd *
kd.bzk_kc[k, :, np.newaxis])
# New k-point:
kpt2 = KPoint(weight, s, k, k, phase_cd)
kpt2.f_n = kpt.f_n / kpt.weight / kd.nbzkpts * 2 / self.nspins
kpt2.eps_n = kpt.eps_n.copy()
# Transform wave functions using symmetry operation:
Psit_nG = self.gd.collect(kpt.psit_nG)
if Psit_nG is not None:
Psit_nG = Psit_nG.copy()
for Psit_G in Psit_nG:
Psit_G[:] = self.kd.transform_wave_function(Psit_G, k)
kpt2.psit_nG = self.gd.empty(self.bd.nbands, dtype=self.dtype)
self.gd.distribute(Psit_nG, kpt2.psit_nG)
# Calculate PAW projections:
kpt2.P_ani = self.pt.dict(len(kpt.psit_nG))
self.pt.integrate(kpt2.psit_nG, kpt2.P_ani, k)
kpt_u.append(kpt2)
self.kd = kd
self.kpt_u = kpt_u
def make_dummy_kpt_reference(l, function, k_c,
rcut=6., a=10., n=60, dtype=complex):
r = np.linspace(0., rcut, 300)
mcount = 2*l + 1
fcount = 1
kcount = 1
gd = GridDescriptor((n, n, n), (a, a, a), (True, True, True))
kpt = KPoint([], gd, 1., 0, 0, 0, k_c, dtype)
spline = Spline(l, r[-1], function(r))
center = (.5, .5, .5)
lf = create_localized_functions([spline], gd, center, dtype=dtype)
lf.set_phase_factors([kpt.k_c])
psit_nG = gd.zeros(mcount, dtype=dtype)
coef_xi = np.identity(mcount * fcount, dtype=dtype)
lf.add(psit_nG, coef_xi, k=0)
kpt.psit_nG = psit_nG
print 'Number of boxes', len(lf.box_b)
print 'Phase kb factors shape', lf.phase_kb.shape
return gd, kpt, center
def make_dummy_kpt_reference(l,
function,
k_c,
rcut=6.,
a=10.,
n=60,
dtype=complex):
r = np.linspace(0., rcut, 300)
mcount = 2 * l + 1
fcount = 1
kcount = 1
gd = GridDescriptor((n, n, n), (a, a, a), (True, True, True))
kpt = KPoint([], gd, 1., 0, 0, 0, k_c, dtype)
spline = Spline(l, r[-1], function(r))
center = (.5, .5, .5)
lf = create_localized_functions([spline], gd, center, dtype=dtype)
lf.set_phase_factors([kpt.k_c])
psit_nG = gd.zeros(mcount, dtype=dtype)
coef_xi = np.identity(mcount * fcount, dtype=dtype)
lf.add(psit_nG, coef_xi, k=0)
kpt.psit_nG = psit_nG
print 'Number of boxes', len(lf.box_b)
print 'Phase kb factors shape', lf.phase_kb.shape
return gd, kpt, center
