sys.path.append("../../../")
sys.path.append("/home/ykent/WIEN_GUTZ/bin/")
## import tbBase
from tbASE import *
from tbGutz import *
if __name__=="__main__":
#Example . SquareLattice.
### a normal square lattice. default in gallery
sTB=TB.gallery().add_spindegeneracy().supercell(extent=(2,2,1))
kps_size=(11,11,1)
kps=kpoints.monkhorst_pack(kps_size)
# unit cell
### a Gutz TB model on a square lattice.
gTB=tbGutz(sTB.Atoms,sTB.Hr,interaction=["Kanamori",(0.0,)])
gTB.output_CyGutz(kps, num_electrons = 2.4)
# WH_HS.INP
sigma_list = []; U_list = []
norbitals = sTB.Atoms.nspinorbitals/2
for i in range(1):
sig_half = (np.arange(norbitals*norbitals)+1).reshape(norbitals,norbitals)
sigma_list.append(block_diag(sig_half, sig_half)) # assuming Sz conservation
U_list.append(np.identity(norbitals*2, dtype = complex))
from gl_inp import set_wh_hs, set_gl_inp
set_wh_hs(sigma_list, U_list)
# GL.INP
spin_pol = 'n'
from ase.dft import kpoints
## import tbBase
from tbASE import *
from tbGutz import *
if __name__=="__main__":
#Example . SquareLattice.
### a normal square lattice. default in gallery
aTB=TB.gallery().add_spindegeneracy()
sTB=TB.gallery().add_spindegeneracy().supercell(extent=(2,2,1))
kps_size=(10,10,1)
kps=kpoints.monkhorst_pack(kps_size)
# unit cell
### a Gutz TB model on a square lattice.
if True:
gTB=tbGutz(aTB.Atoms,aTB.Hr,interaction=["Kanamori",(4.0,)])
gTB.output_CyGutz(kps)
if False:
gTB=tbGutz(aTB.Atoms,aTB.Hr,interaction=["Kanamori",(4.0,)]) ### nambu basis from an tbGutz object
nTB=gTB.trans_nambubasis()
nTB.output_CyGutz(kps)
#supercell 2x2
if False:
#### unit cell
### a Gutz TB model on a square lattice.
gTB=tbGutz(sTB.Atoms,sTB.Hr,interaction=["Kanamori",(4.0,)])
print gTB.Atoms.nspinorbitals