def test_database(self):
from abipy.core.symmetries import bilbao_ptgroup, sch_symbols
for sch_symbol in sch_symbols:
print(sch_symbol)
ptg = bilbao_ptgroup(sch_symbol)
print(ptg)
ptg.show_character_table()
#for irrep_name in ptg.irrep_names: ptg.show_irrep(irrep_name)
self.assertTrue(ptg.auto_test() == 0)
def test_database(self):
from abipy.core.symmetries import bilbao_ptgroup, sch_symbols
for sch_symbol in sch_symbols:
print(sch_symbol)
ptg = bilbao_ptgroup(sch_symbol)
print(ptg)
ptg.show_character_table()
#for irrep_name in ptg.irrep_names: ptg.show_irrep(irrep_name)
self.assertTrue(ptg.auto_test() == 0)
def test_database(self):
"""Testing BilbaoPointGroup database."""
from abipy.core.symmetries import bilbao_ptgroup, sch_symbols
for sch_symbol in sch_symbols:
#print(sch_symbol)
ptg = bilbao_ptgroup(sch_symbol)
repr(ptg); str(ptg)
assert len(ptg.to_string())
#for irrep_name in ptg.irrep_names: ptg.show_irrep(irrep_name)
assert ptg.auto_test() == 0
def test_database(self):
"""Testing BilbaoPointGroup database."""
from abipy.core.symmetries import bilbao_ptgroup, sch_symbols
for sch_symbol in sch_symbols:
print(sch_symbol)
ptg = bilbao_ptgroup(sch_symbol)
repr(ptg); str(ptg)
assert len(ptg.to_string())
#for irrep_name in ptg.irrep_names: ptg.show_irrep(irrep_name)
assert ptg.auto_test() == 0
def __init__(self, ltk, deg_ewaves):
"""
Compute the D(R) matrices for each degenerate subset.
"""
kgroup = ltk.kgroup
#print("g0vecs", ltk.g0vecs)
#The main problem here is represented by the fact
#that the classes in ltk might not have the
#same order as the classes reported in the Bilbao database.
#Hence we have to shuffle the last dimension of my_character
#so that we can compare the two array correctly
#The most robust approach consists in matching class invariants
#such as the trace, the determinant of the rotation matrices.
#as well as the order of the rotation and inv_root!
#Perhaps I can make LatticeRotation hashable with
#__hash__ = return det + 10 * trace + 100 * order + 1000 * inv_root
#The pseudo code below computes the table to_bilbao_classes:
# Get the Bilbao entry for this point group
from abipy.core.symmetries import bilbao_ptgroup
try:
self.bilbao_ptg = bilbao_ptgroup(kgroup.sch_symbol)
#to_bilbao_classes = self.bilbao_ptg.map_rotclasses(kgroup.rotclasses)
except:
raise self.Error(straceback())
# Number of degeneracies,
# number of spatial rotation in the group of k, number of classes in kgroup.
self.num_degs = num_degs = len(deg_ewaves)
num_rotk, num_classes = len(kgroup), kgroup.num_classes
# Allocate D(R) for each set of degenerated bands.
# Init them with np.inf. If everything goes well
# only the diagonal element for the first operation
# in each class has to be computed.
dmats = self.num_degs * [None]
for idg, (e, waves) in enumerate(deg_ewaves):
nb = len(waves)
dr_bbp = np.empty((num_rotk, nb, nb), dtype=np.complex)
dr_bbp[:,:,:] = np.inf
dmats[idg] = dr_bbp
# FIXME
# Here there's a problem since I have to exclude time_rev and afm.
#ltk_symmops = ltk.symmops[:48]
ltk_symmops = ltk.symmops[:8]
for idg, (e, waves) in enumerate(deg_ewaves):
nb = len(waves)
for isym, symmop in enumerate(ltk_symmops):
for (ii, wave) in enumerate(waves):
rot_wave = wave.rotate(symmop)
prod = wave.braket(rot_wave)
# Update the entry
dmats[idg][isym,ii,ii] = prod
print("idg", idg, "shape", dmats[idg].shape)
self.dmats = dmats
for idg in range(num_degs):
if idg != 2: continue
print(self.all_traces(idg))
def __init__(self, ltk, deg_ewaves):
"""
Compute the D(R) matrices for each degenerate subset.
"""
kgroup = ltk.kgroup
#print("g0vecs", ltk.g0vecs)
#The main problem here is represented by the fact
#that the classes in ltk might not have the
#same order as the classes reported in the Bilbao database.
#Hence we have to shuffle the last dimension of my_character
#so that we can compare the two array correctly
#The most robust approach consists in matching class invariants
#such as the trace, the determinant of the rotation matrices.
#as well as the order of the rotation and inv_root!
#Perhaps I can make LatticeRotation hashable with
#__hash__ = return det + 10 * trace + 100 * order + 1000 * inv_root
#The pseudo code below computes the table to_bilbao_classes:
# Get the Bilbao entry for this point group
from abipy.core.symmetries import bilbao_ptgroup
try:
self.bilbao_ptg = bilbao_ptgroup(kgroup.sch_symbol)
#to_bilbao_classes = self.bilbao_ptg.map_rotclasses(kgroup.rotclasses)
except:
raise self.Error(straceback())
# Number of degeneracies,
# number of spatial rotation in the group of k, number of classes in kgroup.
self.num_degs = num_degs = len(deg_ewaves)
num_rotk, num_classes = len(kgroup), kgroup.num_classes
# Allocate D(R) for each set of degenerated bands.
# Init them with np.inf. If everything goes well
# only the diagonal element for the first operation
# in each class has to be computed.
dmats = self.num_degs * [None]
for idg, (e, waves) in enumerate(deg_ewaves):
nb = len(waves)
dr_bbp = np.empty((num_rotk, nb, nb), dtype=np.complex)
dr_bbp[:, :, :] = np.inf
dmats[idg] = dr_bbp
# FIXME
# Here there's a problem since I have to exclude time_rev and afm.
#ltk_symmops = ltk.symmops[:48]
ltk_symmops = ltk.symmops[:8]
for idg, (e, waves) in enumerate(deg_ewaves):
nb = len(waves)
for isym, symmop in enumerate(ltk_symmops):
for (ii, wave) in enumerate(waves):
rot_wave = wave.rotate(symmop)
prod = wave.braket(rot_wave)
# Update the entry
dmats[idg][isym, ii, ii] = prod
print("idg", idg, "shape", dmats[idg].shape)
self.dmats = dmats
for idg in range(num_degs):
if idg != 2: continue
print(self.all_traces(idg))