def chain_from_params(xyz,params):
N = len(xyz.atoms)
H = [ matrix(zeros((N,N))) for i in range(2) ]
S = [ matrix(zeros((N,N))) for i in range(2) ]
h00,s00 = params(0.0)
assert s00 == 1.0
for i in range(N):
H[0][i,i] = h00
for j in range(i+1,N):
h,s = params(norm(xyz.atoms[i].pos - xyz.atoms[j].pos))
print h/eV,s
H[0][i,j] = h
H[0][j,i] = h
S[0][i,j] = s
S[0][j,i] = s
for i in range(N):
for j in range(N):
h,s = params(norm(xyz.atoms[i].pos - (xyz.atoms[j].pos + xyz.period)))
print h/eV,s
H[1][i,j] = h
S[1][i,j] = s
if any(S[0] != 0.0):
for i in range(N):
S[0][i,i] = 1.0
else:
assert all(S[1] == 0.0)
S = None
return chain.chain(H,xyz,S=S)
def test_chain_with_range_to_list(self):
iterable_one = range(0, 4)
iterable_two = range(4, 8)
result = list(chain(iterable_one, iterable_two))
self.assertEqual(result, [0, 1, 2, 3, 4, 5, 6, 7])
def main():
## Pass the kafka_url, e.g. `192.168.1.110:9092`
kafka_url = sys.argv[1]
## Register to read messages from the "rousseau" list
consumer = KafkaConsumer('rousseau',
group_id='my_group',
bootstrap_servers=[kafka_url])
## Register to send to the rousseau-chain channel
kafka = KafkaClient(kafka_url)
producer = SimpleProducer(kafka)
# Initialize a chain backed by 2 disk files
c = chain(diskHashList("fentries.dat"), diskHashList("fnodes.dat"))
## The main even loop
for message in consumer:
# message value is raw byte string -- decode if necessary!
# e.g., for unicode: `message.value.decode('utf-8')`
print("%s:%d:%d: key=%s value=%s" % (message.topic, message.partition,
message.offset, message.key,
message.value))
seq = c.add(message.value)
response = "%s|%s|%s" % (seq, hexlify(c.head()), message.value)
print (response)
# Note that the application is responsible for encoding messages to type bytes
producer.send_messages(b'rousseau-chain', response)
def test_with_strings(self):
list1 = '0123'
list2 = '4567'
result = list(chain(list1, list2))
self.assertEqual(result, ['0', '1', '2', '3', '4', '5', '6', '7'])
def test_with_atleast_one_set_returns_concatenated_list(self):
it_1 = {1, 2}
it_2 = (3, 4, 6)
result = list(chain(it_1, it_2))
expected = [1, 2, 3, 4, 6]
self.assertEqual(result, expected)
def test_with_sets(self):
list1 = {0, 1, 2, 3}
list2 = {4, 5, 6, 7}
result = list(chain(list1, list2))
self.assertEqual(result, [0, 1, 2, 3, 4, 5, 6, 7])
def test_wiht_dicts(self):
list1 = {0: 0, 1: 0, 2: 0, 3: 0}
list2 = {4: 1, 5: 0, 6: 0, 7: 0}
result = list(chain(list1, list2))
self.assertEqual(result, [0, 1, 2, 3, 4, 5, 6, 7])
def test_with_lists(self):
list1 = [0, 1, 2, 3]
list2 = [4, 5, 6, 7]
result = list(chain(list1, list2))
self.assertEqual(result, [0, 1, 2, 3, 4, 5, 6, 7])
def test_with_tuples(self):
list1 = (0, 1, 2, 3)
list2 = (4, 5, 6, 7)
result = list(chain(list1, list2))
self.assertEqual(result, [0, 1, 2, 3, 4, 5, 6, 7])
def test_when_both_iterables_are_empty(self):
iterable1 = []
iterable2 = []
expected_result = []
self.assertEqual(list(chain(iterable1, iterable2)), expected_result)
def run_rangeapply(self, cbsrg, cbrange, chained_srg):
RANGEAPPLY = [sys.executable, 'rangeapply.py',
'--srcRoot', os.path.join(self.cb_dir, 'src', 'main', 'java'),
'--srcRangeMap', cbrange,
'--mcpConfDir', os.path.join(self.fml_dir, 'mcp', 'conf')]
data = os.path.join(self.data, self.version)
excs = [f for f in os.listdir(data) if f.endswith('.exc')]
if len(excs) > 0:
RANGEAPPLY += ['--excFiles']
RANGEAPPLY += [",".join([os.path.join(data, x) for x in excs])]
srgs = [f for f in os.listdir(os.path.join(self.data, self.version)) if f.endswith('.srg') and not f == 'cb_to_vanilla.srg']
RANGEAPPLY += ['--srgFiles']
RANGEAPPLY += [",".join([chained_srg] + [os.path.join(data, x) for x in srgs])]
from chain import chain
chained = chain(os.path.join(self.fml_dir, 'mcp', 'conf', 'packaged.srg'), '^' + cbsrg, verbose=False)
if os.path.isfile(chained_srg):
os.remove(chained_srg)
with open(chained_srg, 'wb') as out_file:
out_file.write('\n'.join(chained))
if not self.run_command(RANGEAPPLY):
sys.exit(1)
def test_when_iterables_are_tuples(self):
iterable1 = (-1, 0)
iterable2 = (1, 2)
expected_result = tuple(range(-1, 3))
self.assertEqual(tuple(chain(iterable1, iterable2)), expected_result)
def test_when_both_iterables_are_non_empty_then_return_them_consecutively(self):
iterable1 = list(range(4, 7))
iterable2 = list(range(1, 4))
expected_result = [4, 5, 6, 1, 2, 3]
self.assertEqual(list(chain(iterable1, iterable2)), expected_result)
def test_check_negative():
c = chain()
c.add("Hello")
# Add a lot of those
for _ in xrange(1000):
c.add("Hello")
e = c.evidence(100)
import pytest
# Wrong entry
with pytest.raises(Exception):
check_evidence(c.head(), 100, e, entry="Hello2")
# Wrong nodes
with pytest.raises(Exception):
check_evidence(c.head(), 100, e, node="Hello2")
# Wrong head
with pytest.raises(Exception):
check_evidence(c.nodes[-2], 100, e)
# Wrong chain
(en, no) = e
no[88] = no[231]
with pytest.raises(Exception):
check_evidence(c.head(), 100, (en, no))
def test_when_first_iterable_is_empty(self):
iterable1 = []
iterable2 = list(range(4, 7))
expected_result = list(range(4, 7))
self.assertEqual(list(chain(iterable1, iterable2)), expected_result)
def main():
## Pass the kafka_url, e.g. `192.168.1.110:9092`
kafka_url = sys.argv[1]
## Register to read messages from the "rousseau" list
consumer = KafkaConsumer('rousseau',
group_id='my_group',
bootstrap_servers=[kafka_url])
## Register to send to the rousseau-chain channel
kafka = KafkaClient(kafka_url)
producer = SimpleProducer(kafka)
# Initialize a chain backed by 2 disk files
c = chain(diskHashList("fentries.dat"), diskHashList("fnodes.dat"))
## The main even loop
for message in consumer:
# message value is raw byte string -- decode if necessary!
# e.g., for unicode: `message.value.decode('utf-8')`
print("%s:%d:%d: key=%s value=%s" %
(message.topic, message.partition, message.offset, message.key,
message.value))
seq = c.add(message.value)
response = "%s|%s|%s" % (seq, hexlify(c.head()), message.value)
print(response)
# Note that the application is responsible for encoding messages to type bytes
producer.send_messages(b'rousseau-chain', response)
def test_with_ranges(self):
list1 = range(0, 4)
list2 = range(4, 8)
result = list(chain(list1, list2))
self.assertEqual(result, [0, 1, 2, 3, 4, 5, 6, 7])
def test_with_two_lists_returns_concatenated_list(self):
it_1 = [1, 2, 3]
it_2 = [4, 5, 6]
result = list(chain(it_1, it_2))
expected = [1, 2, 3, 4, 5, 6]
self.assertEqual(result, expected)
def test_with_atleast_one_dict_returns_concatenated_list(self):
it_1 = {'one': 1, 'two': 2}
it_2 = [3, 4]
result = list(chain(it_1, it_2))
expected = [1, 2, 3, 4]
self.assertEqual(result, expected)
def setup_chain(self,xyz_chain,do_cache=True):
at = xyz_chain.atoms
for a in at:
a.rot4 = matrix(eye(4))
a.rot4[1:4,1:4] = a.rot
period = xyz_chain.period
Natoms = len(at)
rho = zeros((Natoms,))
H = []
S = []
for n in range(20):
at_sh = xyz_chain.shift(period*n).atoms
h = matrix(zeros((4*Natoms,4*Natoms)))
s = matrix(zeros((4*Natoms,4*Natoms)))
nonzero = False
for i in range(Natoms):
for j in range(Natoms):
if n==0 and i>=j:
continue
Rvec = at[i].pos - at_sh[j].pos
drho, h_xyz, s_xyz = self.calc_pair_HS(Rvec)
if drho is None:
continue
nonzero = True
rho[i] += drho
rho[j] += drho
h[4*i:4*i+4,4*j:4*j+4] = at[i].rot4.T * h_xyz * at[j].rot4
s[4*i:4*i+4,4*j:4*j+4] = at[i].rot4.T * s_xyz * at[j].rot4
if not nonzero:
break
H.append(h)
S.append(s)
for i in range(Natoms):
rho3 = rho[i]**(1/3.)
h_s = self.alpha_s + self.beta_s * rho3**2 + self.gamma_s * rho3**4 + self.chi_s * rho3**6
h_p = self.alpha_p + self.beta_p * rho3**2 + self.gamma_p * rho3**4 + self.chi_p * rho3**6
H[0][4*i,4*i] = h_s
H[0][4*i+1,4*i+1] = h_p
H[0][4*i+2,4*i+2] = h_p
H[0][4*i+3,4*i+3] = h_p
S[0][4*i,4*i] = 1.0
S[0][4*i+1,4*i+1] = 1.0
S[0][4*i+2,4*i+2] = 1.0
S[0][4*i+3,4*i+3] = 1.0
for j in range(i):
H[0][4*i:4*i+4,4*j:4*j+4] = H[0][4*j:4*(j+1),4*i:4*(i+1)].H
S[0][4*i:4*i+4,4*j:4*j+4] = S[0][4*j:4*(j+1),4*i:4*(i+1)].H
return chain.chain(H,S=S,xyz_chain=xyz_chain,do_cache=do_cache)
def __init__(self, diameter=4, graft_length=25, chain_type_list=['A']*12+['B']*12):
super(janusGraftedSphere,self).__init__()
self.name='janusGraftedSphere'
self.placed=False
self.natoms=0
self.dihedrals=[]
self.positions=[]
self.types=[]
self.diameters=[]
self.bonds=[]
self.bodies=[]
self.angles=[]
self.beadVol=0
core = sphere(diameter=diameter, type=['F'])
core.addBeads(radius=diameter/2.0-0.5, type=['E'])
core.addBeads(radius=diameter/2.0-0.5, type=['E'], num_beads=int(len(chain_type_list)*1.25))
self.addMolecule(core)
# self.bonds=[]
self.beadVol+=sphereVol(diameter)
anchorIndex=copy.deepcopy(self.natoms)-1
corePos = list(core.positions)
coreTypes = list(core.types)
for chain_type in chain_type_list:
graft = chain(length=graft_length,sequence=[chain_type],angleName=None)
graft.makeLinear()
foundGraftPoint=False
while not foundGraftPoint:
select = np.random.randint(1,len(corePos))
if coreTypes[select] != 'E':
corePos.pop(select)
coreTypes.pop(select)
foundGraftPoint=False
elif corePos[select][2]>0 and chain_type=='A':
anchorVec = corePos.pop(select)
coreTypes.pop(select)
foundGraftPoint=True
elif corePos[select][2]<0 and chain_type=='B':
anchorVec = corePos.pop(select)
coreTypes.pop(select)
foundGraftPoint=True
graftVec = graft.positions[1]-graft.positions[0]
anchorNorm=(anchorVec[0]**2.0+anchorVec[1]**2.0+anchorVec[2]**2.0)**(0.5)
monomer1Pos=[anchorVec[0]*(diameter/2.0+1.4-0.5)/anchorNorm,
anchorVec[1]*(diameter/2.0+1.4-0.5)/anchorNorm,
anchorVec[2]*(diameter/2.0+1.4-0.5)/anchorNorm]
graft.rotateTo(graftVec,anchorVec,transPos=monomer1Pos)
self.bonds.extend([['bondA', anchorIndex,self.natoms]])
anchorIndex-=1
self.addMolecule(graft)
self.beadVol+=sphereVol()*graft_length
def test_check_zero():
c = chain()
c.add("Hello")
# Add a lot of those
for _ in xrange(1000):
c.add("Hello")
# Produce and check evidence
e = c.evidence(0)
assert check_evidence(c.head(), 0, e)
def test_recursion(self):
self.assertEqual(list(chain(["test"])), list("test"))
self.assertEqual(list(chain([["test"]])), list("test"))
self.assertEqual(list(chain([[[["test"]]]])), list("test"))
self.assertEqual(list(chain([["test"]], "test")), list("testtest"))
self.assertEqual(list(chain([["test"]], [1, 2], ["test"])),
list("test") + [1, 2] + list("test"))
self.assertEqual(list(chain([["test"]], [[1], 2], ["test"])),
list("test") + [1, 2] + list("test"))
self.assertEqual(list(chain([[["test"]], [[[1], 2]], ["test"]])),
list("test") + [1, 2] + list("test"))
self.assertEqual(list(chain([[[["test"]], [[[1], 2]]], ["test"]])),
list("test") + [1, 2] + list("test"))
self.assertEqual([
i for i in chain(
list(zip(range(1, 100, 2), [([[i]])
for i in range(2, 100, 2)])))
], list(range(1, 99)))
def test_with_file_objects(self):
with open('iterable1.txt', 'w') as f:
f.write('0123')
with open('iterable2.txt', 'w') as f:
f.write('4567')
with open('iterable1.txt', 'r') as f:
list1 = f.read()
with open('iterable2.txt', 'r') as f:
list2 = f.read()
result = list(chain(list1, list2))
self.assertEqual(result, ['0', '1', '2', '3', '4', '5', '6', '7'])
def main():
## Pass the kafka_url, e.g. `192.168.1.110:9092`
kafka_url = sys.argv[1]
# channel = sys.argv[2]
## Register to read messages from the "rousseau" list
consumer = KafkaConsumer('shards',
group_id='my_group',
bootstrap_servers=[kafka_url])
## Register to send to the rousseau-chain channel
kafka = KafkaClient(kafka_url)
producer = SimpleProducer(kafka)
# producer.send_messages(b'shards', "Hello")
# Initialize a chain backed by 2 disk files
c = chain(diskHashList("fentries.dat"), diskHashList("fnodes.dat"))
class RousseauNode(Node):
def on_commit(self, tx, yesno):
obj = dumps([tx, yesno])
seq = c.add(obj)
producer.send_messages(b'rousseau', dumps([obj, seq, hexlify(c.head())]) )
## Commit to DB the chain.
# The consistency engine
n = RousseauNode()
## The main even loop
for message in consumer:
# message value is raw byte string -- decode if necessary!
# e.g., for unicode: `message.value.decode('utf-8')`
print("%s:%d:%d: key=%s value=%s" % (message.topic, message.partition,
message.offset, message.key,
message.value))
try:
idx, deps, new_objs = loads(message.value)
## 1) Custom checker.
## 2) Store into DB.
print("ID: %s Deps: %s New: %s" % (idx, str(deps), str(new_objs)))
n.process((idx, deps, new_objs))
except:
print("Cannot decode: %s" % message.value)
def test_args(self):
self.assertEqual(list(chain(1, 2, 3, 4)), [1, 2, 3, 4])
self.assertEqual(list(chain("test", 1, 2)), list("test") + [1, 2])
expected = [1, 2, 1, 2, 1, 2]
self.assertEqual(list(chain([1, 2], 1, 2, [1, 2])), expected)
self.assertEqual(list(chain(1, [2], [1, 2], 1, [2])), expected)
self.assertEqual(list(chain(1, 2, [1, 2, 1], [2])), expected)
self.assertEqual(list(chain("test", 1, 2, [1, 2, 1], [2])),
list("test") + expected)
def commit(date=None):
"""Make a commit of your work."""
if date is None:
date = util.getdate()
else:
date = parsedate(date)
# idx = chain[monthyear]
monthchain = chain()
oldcontent = monthchain.getdaytext(date)
data = click.edit(oldcontent + markers['commit'])
entry = ''
if data is not None:
entry = data.split(markers['commit'], 1)[0].rstrip()
# store the data entry
monthchain.addhunk(entry, date)
def test_ensure_prefix():
c = chain()
c.add("Hello")
# Add a lot of those
for _ in xrange(1000):
c.add("Hello")
seq = c.add("hello")
head = c.head()
for _ in xrange(1000):
c.add("Hello")
new_head = c.head()
e = c.evidence(seq)
assert check_evidence(new_head, seq, e, node=head)
def test_return_args(self):
def _test_ret_args(x):
res = args('hello', world=x)
return res
def _test_accept_args(hello, world=''):
return hello + ' ' + world
def _test_1(x):
return '1 ' + x
def _test_2(x):
return x + ' 2'
res = chain(
args('test') | _test_1 | _test_2 | _test_ret_args
| _test_accept_args)
expected = 'hello 1 test 2'
self.assertEqual(res, expected)
def test_chain(self):
def _test_x(x):
return x + 'x'
def _test_y(x):
return x + 'y'
def _test_z(x):
return x + 'z'
def _test_2(a, b):
return a + b
def _test_3(a, b, c):
return a + b + c
chain_res = chain(
args('w') | _test_x | _test_y | args('2'), _test_2, _test_z,
args('3', '4'), _test_3)
native_res = _test_3(_test_z(_test_2(_test_y(_test_x('w')), '2')), '3',
'4')
self.assertEqual(chain_res, native_res)
def test_arg(self):
self.assertEqual(list(chain(1)), [1])
self.assertEqual(list(chain([1, 2, 3])), [1, 2, 3])
self.assertEqual(list(chain("test")), list("test"))
self.assertEqual(list(chain(range(10))), list(range(10)))
def test_generator(self):
self.assertTrue(isinstance(chain(1), Generator), "Not a generator")
def __init__(self,
rodLength=15,
rodDiameters=[1.0],
rodBondLength=1.0,
rodBondTypes=[1.0],
rodSequence=[1],
rodAngleType=None,
numRods=3,
rodCentralDist=2.0,
numCoils=3,
coilLength=20,
coilDiameters=[2.0],
coilSequence=[2],
coilBondLength=1.0,
coilBondTypes=[1],
coilAngleType=None):
super(CLP,self).__init__()
self.name='CLP'
self.placed=False
self.natoms=0
self.positions=[]
self.dihedrals=[]
self.diameters=[]
self.bodies=[]
self.types=[]
self.bonds = []
self.angles=[]
self.beadVol=0
self.moleculeIDs=[]
#Make rod
rod = chain(length=rodLength,
beadDiameters=rodDiameters,
bondTypes=rodBondTypes,
angleType=rodAngleType,
sequence=rodSequence)
rod.makeLinear(bondLength=rodBondLength)
rodList = []
newPos = np.array([0.,0.,0.])
newPos[0] += rodCentralDist
th = 2*np.pi/numRods
for i in range(numRods):
cc = deepcopy(rod)
cc.moleculeIDs = [0]*rodLength
diff = np.subtract(newPos,cc.positions[0])
cc.positions = np.add(cc.positions,diff)
rodList.append(cc)
xy = newPos[:2]
xy = np.dot(xy,[[np.cos(th),-np.sin(th)],[np.sin(th),np.cos(th)]])
newPos[:2]=xy
#make coils
coil = chain(length=coilLength,
beadDiameters=coilDiameters,
bondTypes=coilBondTypes,
angleType=coilAngleType,
sequence=coilSequence)
coil.makeLinear(bondLength=coilBondLength)
coilList = []
newPos = np.array([0.,0.,0.])
newPos[0] += 1.13*(rod.diameters[0]+coil.diameters[0])/2.0 + rodCentralDist
th = 2*np.pi/numCoils
for i in range(numCoils):
cc = deepcopy(coil)
cc.moleculeIDs = [i+1]*coilLength
diff = np.subtract(newPos,cc.positions[0])
cc.positions = np.add(cc.positions,diff)
coilList.append(cc)
xy = newPos[:2]
xy = np.dot(xy,[[np.cos(th),-np.sin(th)],[np.sin(th),np.cos(th)]])
newPos[:2]=xy
#combine molecules
for k,r in enumerate(rodList):
self.addMolecule(r)
newBondList = []
graftIndex = 0
for c in coilList:
newBondList.append([coilBondTypes[0],graftIndex,self.natoms])
graftIndex += rodLength
self.addMolecule(c)
self.bonds.extend(newBondList)
from chain import chain
summary = lambda s: chain(s).groupby().map(lambda t: str(len(t[1])) + str(t[0])
).join('').value()
s = '1'
for i in range(10):
print(s)
s = summary(s)
def test_create():
c = chain()
assert c.head() == initialH
assert c.add("Hello") == 0
h_int[n,m] = conj(hop)
H_int.append(h_int)
H_hop = []
for i in range(1,len(xyz)):
at_A = xyz[i-1].atoms
at_B = xyz[i].atoms
M = len(at_A)
N = len(at_B)
h_hop = matrix(zeros((M,N),'D'))
for m in range(M):
for n in range(N):
if at_B[n].pos[2] - at_A[m].pos[2] > Z_CUTOFF:
break
hop = hopping(at_A[m].pos,at_B[n].pos)
h_hop[m,n] = hop
H_hop.append(h_hop)
return conductor(xyz,H_int,H_hop)
if __name__ == "__main__":
import xyz
import chain
param.setdefaults()
x = xyz.square_ladder(2)
ch = chain.chain(x)
cd = conductor(ch,length=3)
cd.set_energy(1*eV)
print cd.transmission_new(1j*matrix(eye(2)),1j*matrix(eye(2)))
def tight_binding_triozon(xyz_coords,do_cache=True,graphite=False):
# based on the parametrization described in
# doi:10.1103/PhysRevB.64.121401
CC_DIST = param.GRAPHENE_CC_DISTANCE
NN_HOP = param.GRAPHENE_1STNN_HOPPING
TRIO_CUTOFF = param.TRIOZON_CUTOFF
Z_CUTOFF = param.TRIOZON_Z_CUTOFF
BETA = param.TRIOZON_BETA
A = param.TRIOZON_A
DELTA = param.TRIOZON_DELTA
at = xyz_coords.atoms
period = xyz_coords.period
Natoms = len(at)
if isinstance(xyz_coords,xyz.chain):
if graphite:
def hopping(pos_a,pos_b):
if abs(pos_a[2] - pos_b[2]) > Z_CUTOFF:
return 0.0
elif abs(pos_a[1]-pos_b[1]) < CC_DIST*0.1:
if norm(pos_a - pos_b) < CC_DIST*1.1:
return -NN_HOP
else:
d = norm(pos_b-pos_a);
if d < TRIO_CUTOFF:
return -BETA * exp((A - d)/DELTA);
return 0.0
else: # MWCNT
def vdot(a,b):
sum = 0.0
for i in range(len(a)):
sum += a[i]*b[i]
return sum
def hopping(pos_a,pos_b):
if abs(pos_a[2] - pos_b[2]) > Z_CUTOFF:
return 0.0
elif abs(norm(pos_a[:2])-norm(pos_b[:2])) < CC_DIST*0.1:
if norm(pos_a - pos_b) < CC_DIST*1.1:
return -NN_HOP
else:
d = norm(pos_b-pos_a);
if d < TRIO_CUTOFF:
cos_theta = vdot(pos_a[:2],pos_b[:2])/(norm(pos_a[:2])*norm(pos_b[:2]));
return -BETA * cos_theta * exp((A - d)/DELTA);
return 0.0
elif isinstance(xyz_coords,xyz.sheet):
def hopping(pos_a,pos_b):
if abs(pos_a[2] - pos_b[2]) < CC_DIST*0.1:
if norm(pos_a - pos_b) < CC_DIST*1.1:
return -NN_HOP
else:
d = norm(pos_b-pos_a);
if d < TRIO_CUTOFF:
return -BETA * exp((A - d)/DELTA)
return 0.0
if isinstance(xyz_coords,xyz.chain):
H = [ matrix(zeros((Natoms,Natoms))) ]
for i in range(Natoms):
for j in range(i+1,Natoms):
hop = hopping(at[i].pos,at[j].pos)
if hop != 0.0:
H[0][i,j] = hop
H[0][j,i] = conj(hop)
for n in range(1,100):
h = matrix(zeros((Natoms,Natoms)))
nonzero = False
for i in range(Natoms):
for j in range(Natoms):
hop = hopping(at[i].pos,at[j].pos + period*n)
if hop != 0.0:
nonzero = True
h[i,j] = hop
if not nonzero:
break
H.append(h)
assert n < 99
return chain.chain(H,xyz_coords,do_cache=do_cache)
elif isinstance(xyz_coords,xyz.sheet):
H = {}
H[0,0] = matrix(zeros((Natoms,Natoms)))
for i in range(Natoms):
for j in range(i+1,Natoms):
hop = hopping(at[i].pos,at[j].pos)
if hop != 0.0:
H[0,0][i,j] = hop
H[0,0][j,i] = conj(hop)
for i0 in range(6):
for i1 in range(-6,6):
if i0 == 0 and i1 <= 0:
continue
shift = i0 * period[0] + i1 * period[1]
H_hop = matrix(zeros((Natoms,Natoms)))
nonzero = False
for i in range(Natoms):
for j in range(Natoms):
hop = hopping(at[i].pos,at[j].pos + shift)
if hop != 0.0:
H_hop[i,j] = hop
nonzero = True
if nonzero:
assert norm(shift) <= Z_CUTOFF + norm(period[0]) + norm(period[1])
H[i0,i1] = H_hop
return sheet.sheet(H,xyz_coords,do_cache=do_cache)
if __name__ == "__main__":
import cnt, tightbinding
import chain as NNlib_chain
from units import eV
set_printoptions(linewidth=10000)
# xyz = cnt.swcnt((10,10))
# xyz = cnt.chiral(10,10)
xyz = cnt.GNR_zigzag(6)
# chain = tightbinding.tight_binding_3rdNN_graphene(xyz)
papa = tightbinding.papaconstantopoulos("c_par.105.tbparam")
chain = papa.setup_chain(xyz)
chain = NNlib_chain.chain([h[2::4,2::4] for h in chain.H],chain.xyz,S=[s[2::4,2::4] for s in chain.S])
# chain = chain.multiply()
scan = scan_bands(
chain,
precision=1e-4,
verbose=True,
)
scan.do_scan()
scan.sort_crossing()
band_k = scan.x
band_energy = scan.y
if scan.period is not None:
