def get_bands(h, window):
"""Compute the bandstructure of the system"""
opname = window.getbox("bands_color")
if opname == "None": op = None # no operators
elif opname == "Sx": op = h.get_operator("sx") # off plane case
elif opname == "Sy": op = h.get_operator("sy") # off plane case
elif opname == "Sz": op = h.get_operator("sz") # off plane case
elif opname == "Valley": op = h.get_operator("valley")
elif opname == "IPR": op = h.get_operator("ipr")
elif opname == "y-position": op = h.get_operator("yposition")
elif opname == "x-position": op = h.get_operator("xposition")
elif opname == "z-position": op = h.get_operator("zposition")
elif opname == "Interface": op = h.get_operator("interface")
elif opname == "Layer": op = h.get_operator("zposition")
else: op = None
kpath = klist.default(h.geometry, nk=int(window.get("nk_bands")))
num_bands = int(window.get("nbands"))
if num_bands < 1: num_bands = None # all the eigenvalues
check_parallel(window) # check if use parallelization
h.get_bands(operator=op, kpath=kpath, num_bands=num_bands)
command = "qh-bands --dim " + str(h.dimensionality)
if op is not None: command += " --cblabel " + opname
if window.getbox("bands_colormap") is not None:
command += " --cmap " + window.getbox("bands_colormap")
execute_script(command) # execute the command
def get_berry1d(h, window):
"""Get the one dimensional Berry curvature"""
ks = klist.default(h.geometry,
nk=int(window.get("topology_nk"))) # write klist
opname = window.getbox("topology_operator")
op = get_operator(h, opname, projector=True) # get operator
topology.write_berry(h, ks, operator=op)
command = "qh-berry1d --label True "
if opname != "None": command += " --mode " + opname
execute_script(command)
def get_bands(h, window):
"""Compute the bandstructure of the system"""
opname = window.getbox("bands_color")
op = get_operator(h, opname) # get operator
kpath = klist.default(h.geometry, nk=int(window.get("nk_bands")))
num_bands = int(window.get("nbands"))
if num_bands < 1: num_bands = None # all the eigenvalues
check_parallel(window) # check if use parallelization
if op is None: h = h.reduce() # reduce dimensionality if possible
h.get_bands(operator=op, kpath=kpath, num_bands=num_bands)
command = "qh-bands --dim " + str(h.dimensionality)
if op is not None: command += " --cblabel " + opname
execute_script(command) # execute the command
h = g.get_hamiltonian(has_spin=True) #h.intra *= 0.0 h = h.get_multicell() h.intra *= 1.5 #h.turn_sparse() h.shift_fermi(0.8) #h1 = h.copy() #h.add_pairing(0.3,mode="swaveA") h.add_pairing(0.4,mode="SnnAB") h.add_pairing(0.4,mode="snn") h.check() #h.add_pairing(0.4,mode="snn") #h.add_pairing(0.4,mode="swaveA") #h.add_swave(0.4) from pygra import klist kpath = klist.default(g,nk=4000) h.get_bands(kpath=kpath) exit() #h.turn_sparse() from pygra import hamiltonians #hamiltonians.print_hopping(h) #h.check() from pygra import superconductivity superconductivity.superconductivity_type(h) exit() #exit() #h1.add_swave(0.3) #print(h.same_hamiltonian(h1)) from pygra import spectrum spectrum.singlet_map(h,nsuper=1,mode="abs") #h.get_bands()
# perform the SCF calculation
#mf = scftypes.guess(h0,"ferro",fun=[1.,0.,0.]) # in-plane guess
#scf = scftypes.selfconsistency(h0,filling=0.5,nkp=20,g=10.0,
# mf=mf,mix=0.8,maxerror=1e-6)
#hscf = scf.hamiltonian # save the selfconsistent Hamiltonian
#hscf.get_bands(operator="sz") # compute the SCF bandstructure
#########################
hscf = h0.copy()
# Now compute energies for different rotations
# mesh of quvectors for the spin spiral
qs = np.linspace(-1,1,20) # loop over qvectors
from pygra import klist
qpath = klist.default(hscf.geometry,nk=100) # default qpath
fo = open("STIFFNESS.OUT","w") # open file
for iq in range(len(qpath)): # loop over qy
q = qpath[iq] # q-vector
# Compute the energy by rotating the previous ground state
############################
h = hscf.copy() # copy SCF Hamiltonian
# create the qvector of the rotation
# get the vector in natural units (assume input is in the real BZ)
# This is the direction around which we rotate the magnetization
vector = [0.,0.,1.]
# rotate the Hamiltonian
h.generate_spin_spiral(vector=[0.,0.,1.],qspiral=q,
fractional=True)
h = g.get_hamiltonian(has_spin=True) #h.intra *= 0.0 h = h.get_multicell() h.intra *= 1.5 #h.turn_sparse() h.shift_fermi(0.8) #h1 = h.copy() #h.add_pairing(0.3,mode="swaveA") h.add_pairing(0.4, mode="SnnAB") h.add_pairing(0.4, mode="snn") h.check() #h.add_pairing(0.4,mode="snn") #h.add_pairing(0.4,mode="swaveA") #h.add_swave(0.4) from pygra import klist kpath = klist.default(g, nk=4000) h.get_bands(kpath=kpath) exit() #h.turn_sparse() from pygra import hamiltonians #hamiltonians.print_hopping(h) #h.check() from pygra import superconductivity superconductivity.superconductivity_type(h) exit() #exit() #h1.add_swave(0.3) #print(h.same_hamiltonian(h1)) from pygra import spectrum spectrum.singlet_map(h, nsuper=1, mode="abs") #h.get_bands()