if np.abs(eM2 - 7.914302) > 1e-3:
raise ValueError(
"Incorrect value for Diamond dielectric constant with ALDA Kernel %.4f"
% (eM2))
# Dielectric function
df = DF(calc='C2.gpw',
q=q,
w=w,
eta=0.40,
nbands=nbands,
xc='Bootstrap',
ecut=100,
hilbert_trans=False,
optical_limit=True)
df.get_absorption_spectrum(filename='C2.dat')
spect = np.loadtxt('C2.dat.y')
eps2_max = spect[0][spect[6].argmax()]
if np.abs(eps2_max - 8.92972) > 1e-3:
raise ValueError(
"Incorrect position for Diamond dielectric function peak with Bootstrap Kernel %.4f"
% (eps2_max))
# RPA:
# With kpts=(12,12,12) and bands=64, ecut=250eV, this script gives 5.56
# Value from PRB 73, 045112 with kpts=(12,12,12) and bands=64: 5.55
# ALDA:
# With kpts=(12,12,12) and bands=64, ecut=250eV, this script gives 5.82
# Value from PRB 73, 045112 with kpts=(12,12,12) and bands=64: 5.82
optical_limit=True)
eM1, eM2 = df.get_macroscopic_dielectric_constant(xc='ALDA')
if np.abs(eM2 - 7.914302) > 1e-3:
raise ValueError("Incorrect value for Diamond dielectric constant with ALDA Kernel %.4f" % (eM2))
# Dielectric function
df = DF(calc='C2.gpw',
q=q,
w=w,
eta=0.40,
nbands=nbands,
xc='Bootstrap',
ecut=100,
hilbert_trans=False,
optical_limit=True)
df.get_absorption_spectrum(filename='C2.dat')
spect = np.loadtxt('C2.dat.y')
eps2_max = spect[0][spect[6].argmax()]
if np.abs(eps2_max - 8.92972)>1e-3:
raise ValueError("Incorrect position for Diamond dielectric function peak with Bootstrap Kernel %.4f" % (eps2_max))
# RPA:
# With kpts=(12,12,12) and bands=64, ecut=250eV, this script gives 5.56
# Value from PRB 73, 045112 with kpts=(12,12,12) and bands=64: 5.55
# ALDA:
# With kpts=(12,12,12) and bands=64, ecut=250eV, this script gives 5.82
# Value from PRB 73, 045112 with kpts=(12,12,12) and bands=64: 5.82
eta=0.001,
hilbert_trans=False,
ecut=150,
optical_limit=True,
txt='df_1.out')
eM1, eM2 = df.get_macroscopic_dielectric_constant()
df.write('df_1.pckl')
if np.abs(eM1 - 13.991793) > 1e-3 or np.abs(eM2 - 12.589129) > 1e-3:
print(eM1, eM2)
raise ValueError('Please check dielectric constant !')
#getting absorption spectrum
df = DF(calc='si.gpw',
q=q,
w=w,
eta=0.1,
ecut=150,
optical_limit=True,
txt='df_2.out')
df.get_absorption_spectrum(filename='si_abs')
df.check_sum_rule()
df.write('df_2.pckl')
if rank == 0:
os.remove('si.gpw')
