def orbital_layer_weights_rel(blocks):
import pyfplo.common as com
labps = [
'p3/2+3/2', 'p3/2-3/2', 'p3/2+1/2', 'p3/2-1/2', 'p1/2+1/2', 'p1/2-1/2'
]
labps2 = ['p32+32', 'p32-32', 'p32+12', 'p32-12', 'p12+12', 'p12-12']
b_ind = 0
for i in range(6):
orb_name = labps[i]
wds = com.WeightDefinitions()
suffix = orb_name
for block in blocks:
length = len(block)
if (length == 5):
name = """Q_%(b_ind)s""" % locals()
else:
name = """S_%(b_ind)s""" % locals()
w = wds.add(name=name)
labels_block = []
for atom in block:
site_index = atom[0]
site = "{:03d}".format(site_index)
if (atom[1] == 'Bi'):
label = """Bi(%(site)s)6%(suffix)s""" % locals()
labels_block.append(label)
if (atom[1] == 'Te'):
label = """Te(%(site)s)5%(suffix)s""" % locals()
labels_block.append(label)
w.addLabels(labels=labels_block, fac=1)
b_ind += 1
bw = com.BandWeights('+bweights_mydef')
orb_name = labps2[i]
bw.addWeights(wds,
"""+bwsum_orb_%(orb_name)s_layer_resolved""" % locals())
def orbital_exp_decay(self,
lambda_0=20,
only_Bi=False,
only_Te=False,
from_septuple=False):
"""
lamba_0: characteristic lenght for the exponential decay in Bohr
"""
import pyfplo.common as com
self.build_exp_decay_weight(lambda_0, from_septuple)
for i in range(len(self.orbs)):
orb_name = self.orbs_names[i]
labp = self.orbs[i]
wds = com.WeightDefinitions()
ind_atom = 0
for block in self.my_blocks:
for atom in block:
if (atom[1] != 'Mn'):
labels_atom = []
site_index = atom[0]
w = wds.add(
name="""exp_%(orb_name)s_%(site_index)s""" %
locals())
weight = self.weight[site_index]
#determine label
site = "{:03d}".format(site_index)
if (atom[1] == 'Bi' and not only_Te):
for suffix in labp:
label = """Bi(%(site)s)6%(suffix)s""" % locals(
)
labels_atom.append(label)
if (atom[1] == 'Te' and not only_Bi):
for suffix in labp:
label = """Te(%(site)s)5%(suffix)s""" % locals(
)
labels_atom.append(label)
ind_atom += 1
if (len(labels_atom) > 0):
w.addLabels(labels=labels_atom, fac=weight)
print "w", w
bw = com.BandWeights('+bweights_mydef')
output = """+bwsum_orb_%(orb_name)s_lambda_%(lambda_0)s""" % locals(
)
if (only_Bi):
output += "_onlyBi"
if (only_Te):
output += "_onlyTe"
bw.addWeights(wds, output)
def layer_weights(blocks, rel=False, only_Bi=False, only_Te=False):
import pyfplo.common as com
wds = com.WeightDefinitions()
labp = ['p+1up', 'p+1dn', 'p+0up', 'p+0dn', 'p-1up', 'p-1dn']
if (rel):
labp = [
'p3/2+3/2', 'p3/2-3/2', 'p3/2+1/2', 'p3/2-1/2', 'p1/2+1/2',
'p1/2-1/2'
]
labd = [
'd+2up', 'd+2dn', 'd+1up', 'd+1dn', 'd+0up', 'd+0dn', 'd-1up', 'd-1dn',
'd-2up', 'd-2dn'
]
b_ind = 0
for block in blocks:
length = len(block)
print length
if (length == 5):
name = """Q_%(b_ind)s""" % locals()
else:
name = """S_%(b_ind)s""" % locals()
w = wds.add(name=name)
labels_block = []
for atom in block:
site_index = atom[0]
site = "{:03d}".format(site_index)
if (atom[1] == 'Bi' and not only_Te):
for suffix in labp:
label = """Bi(%(site)s)6%(suffix)s""" % locals()
labels_block.append(label)
if (atom[1] == 'Te' and not only_Bi):
for suffix in labp:
label = """Te(%(site)s)5%(suffix)s""" % locals()
labels_block.append(label)
if (atom[1] == 'Mn' and rel == False and not only_Te
and not only_Bi):
for suffix in labd:
label = """Mn(%(site)s)3%(suffix)s""" % locals()
labels_block.append(label)
w.addLabels(labels=labels_block, fac=1)
print "w", w
bw = com.BandWeights('+bweights_mydef')
output = '+bwsum_layer_resolved'
if (only_Bi):
output += "_onlyBi"
if (only_Te):
output += "_onlyTe"
bw.addWeights(wds, output)
def orbital_layer_weights(self, ewindow=None):
import pyfplo.common as com
b_ind = 0
for i in range(len(self.orbs)):
orb_name = self.orbs_names[i]
labp = self.orbs[i]
wds = com.WeightDefinitions()
for block in self.my_blocks:
length = len(block)
if (length == 5):
name = """Q_%(b_ind)s""" % locals()
else:
name = """S_%(b_ind)s""" % locals()
w = wds.add(name=name)
labels_block = []
for atom in block:
site_index = atom[0]
site = "{:03d}".format(site_index)
if (atom[1] == 'Bi'):
for suffix in labp:
label = """Bi(%(site)s)6%(suffix)s""" % locals()
labels_block.append(label)
if (atom[1] == 'Te'):
for suffix in labp:
label = """Te(%(site)s)5%(suffix)s""" % locals()
labels_block.append(label)
w.addLabels(labels=labels_block, fac=1)
b_ind += 1
bw = com.BandWeights('+bweights_mydef')
if (ewindow == None):
bw.addWeights(
wds,
"""+bwsum_orb_%(orb_name)s_layer_resolved""" % locals())
else:
e_min = ewindow[0]
e_max = ewindow[1]
bw.addWeights(
wds,
"""+bwsum_orb_%(orb_name)s_emin_%(e_min)s_emax_%(e_max)s_layer_resolved"""
% locals(),
ewindow=ewindow)
def orbital_layer_weights(blocks, rel=False):
import pyfplo.common as com
orbs = [['p+1up', 'p+1dn'], ['p-1up', 'p-1dn'], ['p+0up', 'p+0dn']]
orbs_names = ['px', 'py', 'pz']
if (rel):
orbs = [['p3/2+3/2'], ['p3/2-3/2'], ['p3/2+1/2'], ['p3/2-1/2'],
['p1/2+1/2'], ['p1/2-1/2']]
orbs_names = ['32_32', '32_-32', '32_12', '32_-12', '12_12', '12_-12']
b_ind = 0
for i in range(len(orbs)):
orb_name = orbs_names[i]
labp = orbs[i]
wds = com.WeightDefinitions()
for block in blocks:
length = len(block)
if (length == 5):
name = """Q_%(b_ind)s""" % locals()
else:
name = """S_%(b_ind)s""" % locals()
w = wds.add(name=name)
labels_block = []
for atom in block:
site_index = atom[0]
site = "{:03d}".format(site_index)
if (atom[1] == 'Bi'):
for suffix in labp:
label = """Bi(%(site)s)6%(suffix)s""" % locals()
labels_block.append(label)
if (atom[1] == 'Te'):
for suffix in labp:
label = """Te(%(site)s)5%(suffix)s""" % locals()
labels_block.append(label)
w.addLabels(labels=labels_block, fac=1)
b_ind += 1
bw = com.BandWeights('+bweights_mydef')
bw.addWeights(wds,
"""+bwsum_orb_%(orb_name)s_layer_resolved""" % locals())
def orbital_exp_decay(blocks,
lambda_0=20,
rel=False,
only_Bi=False,
only_Te=False):
import pyfplo.common as com
orbs = [['p+1up', 'p+1dn'], ['p-1up', 'p-1dn'], ['p+0up', 'p+0dn']]
orbs_names = ['px', 'py', 'pz']
if (rel):
orbs = [['p3/2+3/2'], ['p3/2-3/2'], ['p3/2+1/2'], ['p3/2-1/2'],
['p1/2+1/2'], ['p1/2-1/2']]
orbs_names = ['32_32', '32_-32', '32_12', '32_-12', '12_12', '12_-12']
z_coord_0 = -1000
import numpy as np
file = open("""weight_lambda_%(lambda_0)s.dat""" % locals(), 'w')
for i in range(len(orbs)):
orb_name = orbs_names[i]
labp = orbs[i]
wds = com.WeightDefinitions()
ind_atom = 0
for block in blocks:
for atom in block:
if (atom[1] != 'Mn'):
labels_atom = []
site_index = atom[0]
w = wds.add(
name="""exp_decay_%(orb_name)s_%(site_index)s""" %
locals())
#determine weight
z_coord = atom[2][2]
if (ind_atom == 0):
z_coord_0 = z_coord
assert z_coord_0 != -1000
rel_z = (z_coord - z_coord_0) / lambda_0
weight = np.exp(-rel_z)
if (i == 0):
print >> file, z_coord, rel_z, np.exp(-rel_z)
#determine label
site = "{:03d}".format(site_index)
if (atom[1] == 'Bi' and not only_Te):
for suffix in labp:
label = """Bi(%(site)s)6%(suffix)s""" % locals()
labels_atom.append(label)
if (atom[1] == 'Te' and not only_Bi):
for suffix in labp:
label = """Te(%(site)s)5%(suffix)s""" % locals()
labels_atom.append(label)
ind_atom += 1
if (len(labels_atom) > 0):
w.addLabels(labels=labels_atom, fac=weight)
print "w", w
bw = com.BandWeights('+bweights_mydef')
output = """+bwsum_orb_%(orb_name)s_lambda_%(lambda_0)s""" % locals()
if (only_Bi):
output += "_onlyBi"
if (only_Te):
output += "_onlyTe"
bw.addWeights(wds, output)
file.close()