# add the exended Huckel parameters
system.add_huckel_parameters('./Au.param')
# compute the hamiltonians/overlaps using extended huckel theory
# the lowdin_ortho option controls the orthogonalization of the matrices
# if true a lowdin orthogonalization is performed.
system.compute_matrices_huckel(lowdin_ortho=False)
# compute/print the band structure of the electrode
system.electrodes['0'].band_structure(nK=500, nE=150)
##########################################################
# ESQC
##########################################################
trans = ESQCsolver(system)
trans.debug = False
trans.set_energy_range(emin=-17, emax=0, nE=500)
# compute the TE
te_esqc = trans.compute_transmission()
##########################################################
# NEGF - WBL
##########################################################
# trans=NEGFsolver(system)
# trans.set_energy_range(emin=-17,emax=0,nE=500)
# # set the wbl approx on and define the ldos of the elctrodes
# trans.set_wide_band_limit(True)
# trans.set_local_dos_electrode(0.5)
# add the electrodes
system.add_electrode_matrix(h0=h0, hi=hi, vmol=hi)
system.add_electrode_matrix(h0=h0, hi=hi, vmol=hi)
# compute the band structure of the right electrode
system.electrodes['0'].band_structure(nK=250,
nE=250,
filename='bandstructure.png')
##########################################################
# ESQC
##########################################################
# declare the ESQC solver and the energy range
trans = ESQCsolver(system)
trans.set_energy_range(emin=-8, emax=8, nE=500)
# compute the TE
te_esqc = trans.compute_transmission()
##########################################################
# NEGF - WBL
##########################################################
trans = NEGFsolver(system)
trans.set_energy_range(emin=-8, emax=8, nE=500)
# set the wbl approx on and define the ldos of the elctrodes
trans.set_wide_band_limit(True)
trans.set_local_dos_electrode(0.25)
# add the exended Huckel parameters
system.add_huckel_parameters('./CHSAu.param')
# compute the hamiltonians/overlaps using extended huckel theory
# the lowdin_ortho option controls the orthogonalization of the matrices
# if true a lowdin orthogonalization is performed.
system.compute_matrices_huckel(lowdin_ortho=False)
# compute/print the band structure of the electrode
system.electrodes['0'].band_structure(nK = 500, nE=150)
##########################################################
# ESQC
##########################################################
trans = ESQCsolver(system)
trans.set_energy_range(emin=-17,emax=0,nE=250)
trans.debug = True
# compute the TE
te_esqc = trans.compute_transmission()
##########################################################
# NEGF - WBL
##########################################################
trans=NEGFsolver(system)
trans.set_energy_range(emin=-17,emax=0,nE=250)
# set the wbl approx on and define the ldos of the elctrodes
trans.set_wide_band_limit(True)