diff --git a/gpawsolve.py b/gpawsolve.py index 9defcc7..49ecee8 100755 --- a/gpawsolve.py +++ b/gpawsolve.py @@ -1222,7 +1222,8 @@ def opticalcalc(self): bse = BSE(calc= struct+'-6-Result-Optical.gpw', ecut=Opt_cut_of_energy, valence_bands=Opt_BSE_valence, conduction_bands=Opt_BSE_conduction, - nbands=Opt_num_of_bands, eshift=Opt_shift_en, mode='BSE', + nbands=Opt_num_of_bands, + mode='BSE', integrate_gamma='sphere', txt=struct+'-6-Log-Optical-BSE.txt') # Getting dielectric function spectrum @@ -1339,15 +1340,15 @@ def opticalcalc(self): parprint('Starting RPA calculations') df = DielectricFunction(calc=struct+'-6-Result-Optical.gpw', frequencies={'type': 'nonlinear', 'domega0': Opt_domega0, 'omega2': Opt_omega2}, - eta=Opt_eta, + eta=Opt_eta, intraband=False, hilbert=False, ecut=Opt_cut_of_energy, txt=struct+'-6-Log-Optical-RPA.txt') # Writing to files as: omega, nlfc.real, nlfc.imag, lfc.real, lfc.imag # Here lfc is local field correction # Getting dielectric function spectrum parprint("Starting dielectric function calculation...") - df.get_dielectric_function(filename=struct+'-6-Result-Optical-BSE_dielec_xdirection.csv') - df.get_dielectric_function(direction='y', filename=struct+'-6-Result-Optical-BSE_dielec_ydirection.csv') - df.get_dielectric_function(direction='z', filename=struct+'-6-Result-Optical-BSE_dielec_zdirection.csv') + df.get_dielectric_function(direction='x', filename=struct+'-6-Result-Optical-RPA_dielec_xdirection.csv') + df.get_dielectric_function(direction='y', filename=struct+'-6-Result-Optical-RPA_dielec_ydirection.csv') + df.get_dielectric_function(direction='z', filename=struct+'-6-Result-Optical-RPA_dielec_zdirection.csv') # Loading dielectric function spectrum to numpy dielec_x = genfromtxt(struct+'-6-Result-Optical-RPA_dielec_xdirection.csv', delimiter=',')