def localize_orbitals(self):
#
assert self.gd.orthogonal
#
# calculate wannier matrixelements
Z_mmv = np.empty((self.nocc, self.nocc, 3), complex)
for v in range(3):
G_v = np.zeros(3)
G_v[v] = 1
Z_mmv[:, :, v] = self.gd.wannier_matrix(self.kpt.psit_nG,
self.kpt.psit_nG, G_v,
self.nocc)
self.gd.comm.sum(Z_mmv)
#
# setup the initial configuration (identity)
W_nm = np.identity(self.nocc)
#
# localize the orbitals
localization = 0.0
for iter in range(30):
loc = _gpaw.localize(Z_mmv, W_nm)
if loc - localization < 1e-6:
break
localization = loc
#
# apply localizing transformation
self.W_mn = W_nm.T.copy()
def localize_orbitals(self):
#
assert self.gd.orthogonal
#
# calculate wannier matrixelements
Z_mmv = np.empty((self.nocc, self.nocc, 3), complex)
for v in range(3):
G_v = np.zeros(3)
G_v[v] = 1
Z_mmv[:, :,
v] = self.gd.wannier_matrix(self.kpt.psit_nG,
self.kpt.psit_nG, G_v, self.nocc)
self.gd.comm.sum(Z_mmv)
#
# setup the initial configuration (identity)
W_nm = np.identity(self.nocc)
#
# localize the orbitals
localization = 0.0
for iter in range(30):
loc = _gpaw.localize(Z_mmv, W_nm)
if loc - localization < 1e-6:
break
localization = loc
#
# apply localizing transformation
self.W_mn = W_nm.T.copy()
def localize(self, eps=1e-5, iterations=-1):
i = 0
while i != iterations:
value = localize(self.Z_nnc, self.U_nn)
print(i, value)
if value - self.value < eps:
break
i += 1
self.value = value
return value # / Bohr**6
def localize(self, eps=1e-5, iterations=-1):
i = 0
while i != iterations:
value = localize(self.Z_nnc, self.U_nn)
print(i, value)
if value - self.value < eps:
break
i += 1
self.value = value
return value # / Bohr**6
def initialize_orbitals(self, rattle=-0.1, localize=True):
#
if self.initial_W_mn!=None:
self.nocc = self.initial_W_mn.shape[0]
else:
self.nocc, x = divmod(int(self.kpt.f_n.sum()), 3 - self.nspins)
assert x == 0
if self.nocc==0:
return
Z_mmv = np.empty((self.nocc, self.nocc, 3), complex)
for v in range(3):
G_v = np.zeros(3)
G_v[v] = 1
Z_mmv[:, :, v] = self.gd.wannier_matrix(self.kpt.psit_nG,
self.kpt.psit_nG, G_v,
self.nocc)
self.gd.comm.sum(Z_mmv)
if self.initial_W_mn!=None:
self.W_mn = self.initial_W_mn
elif localize:
W_nm = np.identity(self.nocc)
localization = 0.0
for iter in range(30):
loc = _gpaw.localize(Z_mmv, W_nm)
if loc - localization < 1e-6:
break
localization = loc
self.W_mn = W_nm.T.copy()
else:
self.W_mn = np.identity(self.nocc)
if (rattle != 0.0 and self.W_mn is not None and
self.initial_W_mn is None):
U_mm = random_unitary_matrix(rattle, self.nocc)
self.W_mn = np.dot(U_mm, self.W_mn)
if self.W_mn!=None:
self.gd.comm.broadcast(self.W_mn, 0)
spos_mc = -np.angle(Z_mmv.diagonal()).T / (2 * pi)
self.initial_pos_mv = np.dot(spos_mc % 1.0, self.gd.cell_cv)
def initialize_orbitals(self, rattle=-0.1, localize=True):
#
if self.initial_W_mn is not None:
self.nocc = self.initial_W_mn.shape[0]
else:
self.nocc, x = divmod(int(self.kpt.f_n.sum()), 3 - self.nspins)
assert x == 0
if self.nocc == 0:
return
Z_mmv = np.empty((self.nocc, self.nocc, 3), complex)
for v in range(3):
G_v = np.zeros(3)
G_v[v] = 1
Z_mmv[:, :,
v] = self.gd.wannier_matrix(self.kpt.psit_nG,
self.kpt.psit_nG, G_v, self.nocc)
self.gd.comm.sum(Z_mmv)
if self.initial_W_mn is not None:
self.W_mn = self.initial_W_mn
elif localize:
W_nm = np.identity(self.nocc)
localization = 0.0
for iter in range(30):
loc = _gpaw.localize(Z_mmv, W_nm)
if loc - localization < 1e-6:
break
localization = loc
self.W_mn = W_nm.T.copy()
else:
self.W_mn = np.identity(self.nocc)
if (rattle != 0.0 and self.W_mn is not None
and self.initial_W_mn is None):
U_mm = random_unitary_matrix(rattle, self.nocc)
self.W_mn = np.dot(U_mm, self.W_mn)
if self.W_mn is not None:
self.gd.comm.broadcast(self.W_mn, 0)
spos_mc = -np.angle(Z_mmv.diagonal()).T / (2 * pi)
self.initial_pos_mv = np.dot(spos_mc % 1.0, self.gd.cell_cv)
