import numpy as np
import geometry
import scftypes
import operators
from scipy.sparse import csc_matrix
g = geometry.chain()
g = g.supercell(4)
h = g.get_hamiltonian() # create hamiltonian of the system
h = h.get_multicell()
h.remove_spin()
mf = np.random.random(h.intra.shape) - .5
mf = np.matrix(mf)
mf = mf + mf.H
scf = scftypes.selfconsistency(h,
nkp=40,
filling=0.5,
g=3.0,
mix=0.9,
mf=mf,
mode="V")
h = scf.hamiltonian # get the Hamiltonian
h.get_bands() # calculate band structure
import groundstate
groundstate.hopping(h)
#exit()
#h.add_rashba(0.5)
#h.add_zeeman(0.5)
#h.shift_fermi(-1.0)
h.add_swave(0.0)
mf = scftypes.guess(h, mode="swave", fun=lambda r: 0.02)
#h.remove_spin()
mode = {"U": -2}
mode = {"V": -1.}
#h.turn_sparse()
scf = scftypes.selfconsistency(h,
nkp=100,
g=-1.0,
mix=0.9,
mf=mf,
mode=mode,
energy_cutoff=None)
#scf = scftypes.selfconsistency(h,nkp=40,filling=0.5,g=-6.0,
# mix=0.9,mf=scf.mf,mode=mode)
h = scf.hamiltonian # get the Hamiltonian
#print(csc_matrix(np.round(h.intra,3)))
#op = operators.get_sz(h)
#print(op.shape)
#h.add_zeeman([0.,0.,4])
h.get_bands() # calculate band structure
#print(scf.magnetization)
#h.write()
import groundstate
#Us = [2.,4.]
#Us = [2.]
f = open("EVOLUTION.OUT", "w") # file with the results
for U in Us: # loop over Us
# import scftypes
h = g.get_hamiltonian() # create hamiltonian of the system
h = h.get_multicell()
h.shift_fermi(0.0)
mf = scftypes.guess(h, mode="antiferro")
scf = scftypes.selfconsistency(h,
nkp=10,
filling=0.5,
g=U,
mix=0.9,
mf=mf,
mode="U")
h = scf.hamiltonian # get the Hamiltonian
# h.get_bands() # calculate band structure
# import groundstate
f.write(str(U) + " " + str(scf.gap) + "\n")
# groundstate.swave(h)
#groundstate.hopping(h)
f.close()
# zigzag ribbon
import sys
sys.path.append("../../../pygra") # add pygra library
import geometry
import scftypes
import operators
g = geometry.honeycomb_zigzag_ribbon(4) # create geometry of a zigzag ribbon
h = g.get_hamiltonian() # create hamiltonian of the system
mf = scftypes.guess(h, "ferro", fun=lambda r: [0., 0., 1.])
scf = scftypes.selfconsistency(h,
nkp=30,
filling=0.5,
mf=mf,
mode="Hubbard collinear")
h = scf.hamiltonian # get the Hamiltonian
#op = operators.get_sz(h)
#print(op.shape)
#h.add_zeeman([0.,0.,4])
h.get_bands(operator=operators.get_sz(h)) # calculate band structure
#print(scf.magnetization)
h.write()