def polarizability(base_dir="./", mode="df", fermi_shift=None):
curr_dir = os.path.dirname(os.path.abspath(__file__))
es_gpw = os.path.join(base_dir, "es.gpw")
param_file = os.path.join(curr_dir, "../parameters.json")
if os.path.exists(param_file):
params = json.load(open(param_file, "r"))
else:
raise FileNotFoundError("no parameter file!")
if not os.path.exists(es_gpw):
raise FileNotFoundError("Excited state not calculated!")
if mode not in ("df", "tetra"):
raise ValueError("Mode should be df or tetra")
if fermi_shift is None:
data_file = os.path.join(base_dir,
"polarizability_{}.npz".format(mode))
else:
data_file = os.path.join(base_dir,
"polarizability_{}_{:.2f}.npz".format(mode, fermi_shift))
params[mode]["intraband"] = True
if os.path.exists(data_file):
parprint("Polarizability file exists!")
return 0
df = DielectricFunction(calc=es_gpw,
**params[mode],
gate_voltage=fermi_shift) # add energy shift
alpha0x, alphax = df.get_polarizability(q_c=[0, 0, 0],
direction="x",
pbc=[True, True, False],
filename=None)
alpha0y, alphay = df.get_polarizability(q_c=[0, 0, 0],
direction="y",
pbc=[True, True, False],
filename=None)
alpha0z, alphaz = df.get_polarizability(q_c=[0, 0, 0],
direction="z",
pbc=[True, True, False],
filename=None)
freq = df.get_frequencies()
data = dict(frequencies=freq,
alpha_x=alphax,
alpha_y=alphay,
alpha_z=alphaz,
alpha_x0=alpha0x,
alpha_y0=alpha0y,
alpha_z0=alpha0z,)
from ase.parallel import world
import numpy
if world.rank == 0:
numpy.savez_compressed(data_file, **data)
ecut=50,
frequencies=np.linspace(0, 24., 241),
hilbert=False)
a0, a = df.get_dielectric_function(filename=None)
df.check_sum_rule(a.imag)
equal(a0[0].real, eM1_, 0.01)
equal(a[0].real, eM2_, 0.01)
w, I = findpeak(np.linspace(0, 24., 241), a0.imag)
equal(w, w0_, 0.01)
equal(I / (4 * np.pi), I0_, 0.05)
w, I = findpeak(np.linspace(0, 24., 241), a.imag)
equal(w, w_, 0.01)
equal(I / (4 * np.pi), I_, 0.05)
a0, a = df.get_polarizability(filename=None)
w, I = findpeak(np.linspace(0, 24., 241), a0.imag)
equal(w, w0_, 0.01)
equal(I, I0_, 0.01)
w, I = findpeak(np.linspace(0, 24., 241), a.imag)
equal(w, w_, 0.01)
equal(I, I_, 0.01)
# Absorption spectrum calculation ALDA
w0_ = 10.7931
I0_ = 5.4131
w_ = 10.7562
I_ = 5.8803
a0, a = df.get_polarizability(filename=None, xc='ALDA')
cluster.set_calculator(calc)
cluster.get_potential_energy()
calc.diagonalize_full_hamiltonian(nbands=24, scalapack=True)
calc.write('Au2.gpw', 'all')
if ABS:
df = DielectricFunction('Au2.gpw',
frequencies=np.linspace(0, 14, 141),
hilbert=not True,
eta=0.1,
ecut=10)
b0, b = df.get_dielectric_function(filename=None,
direction='z')
a0, a = df.get_polarizability(filename=None,
direction='z')
df_ws = DielectricFunction('Au2.gpw',
frequencies=np.linspace(0, 14, 141),
hilbert=not True,
eta=0.1,
ecut=10,
truncation='wigner-seitz')
a0_ws, a_ws = df_ws.get_polarizability(filename=None,
direction='z')
w0_ = 5.60491055
I0_ = 244.693028
w_ = 5.696528390
I_ = 207.8
xc="PBE",
basis="dzp",
poissonsolver=dict(dipolelayer="xy"))
mol.set_calculator(calc)
# Get ground state
mol.get_potential_energy()
calc.diagonalize_full_hamiltonian(nbands=30) # Full diagonalization
calc.write("MoS2_gs.gpw", mode="all")
# Dielectric Response
df = DielectricFunction(calc="MoS2_gs.gpw",
eta=0.05,
domega0=0.02,
truncation="2D", # truncation
ecut=50)
alpha0x, alphax = df.get_polarizability(q_c=[0, 0, 0],
direction='x',
pbc=[True, True, False],
filename="MoS2_alpha_x.csv")
alpha0z, alphaz = df.get_polarizability(q_c=[0, 0, 0],
direction='z',
pbc=[True, True, False],
filename="MoS2_alpha_z.csv")
occupations=FermiDirac(0.01))
cluster.set_calculator(calc)
cluster.get_potential_energy()
calc.diagonalize_full_hamiltonian(nbands=24, scalapack=True)
calc.write('Au2.gpw', 'all')
if ABS:
df = DielectricFunction('Au2.gpw',
frequencies=np.linspace(0, 14, 141),
hilbert=not True,
eta=0.1,
ecut=10)
b0, b = df.get_dielectric_function(filename=None, direction='z')
a0, a = df.get_polarizability(filename=None, direction='z')
df_ws = DielectricFunction('Au2.gpw',
frequencies=np.linspace(0, 14, 141),
hilbert=not True,
eta=0.1,
ecut=10,
truncation='wigner-seitz')
a0_ws, a_ws = df_ws.get_polarizability(filename=None, direction='z')
w0_ = 5.60491055
I0_ = 244.693028
w_ = 5.696528390
I_ = 207.8
w, I = findpeak(np.linspace(0, 14., 141), b0.imag)
eM1_ = 9.725
eM2_ = 9.068
equal(eM1, eM1_, 0.01)
equal(eM2, eM2_, 0.01)
# Absorption spectrum calculation
df = DielectricFunction('C.gpw', eta=0.25, ecut=200,
frequencies=np.linspace(0, 24., 241), hilbert=False)
b0, b = df.get_dielectric_function(filename=None)
df.check_sum_rule(b.imag)
equal(b0[0].real, eM1_, 0.01)
equal(b[0].real, eM2_, 0.01)
a0, a = df.get_polarizability(filename=None)
df_ws = DielectricFunction('C.gpw', eta=0.25, ecut=200,
frequencies=np.linspace(0, 24., 241), hilbert=False,
truncation='wigner-seitz')
a0_ws, a_ws = df_ws.get_polarizability(filename=None)
w0_ = 10.778232265664668
I0_ = 5.5467658790816268
w_ = 10.9530497246
I_ = 6.09704008088
w, I = findpeak(np.linspace(0, 24., 241), b0.imag)
equal(w, w0_, 0.05)
equal(I / (4 * np.pi), I0_, 0.05)
equal(eM1, eM1_, 0.01)
equal(eM2, eM2_, 0.01)
# Absorption spectrum calculation
df = DielectricFunction('C.gpw',
eta=0.25,
ecut=200,
frequencies=np.linspace(0, 24., 241),
hilbert=False)
b0, b = df.get_dielectric_function(filename=None)
df.check_sum_rule(b.imag)
equal(b0[0].real, eM1_, 0.01)
equal(b[0].real, eM2_, 0.01)
a0, a = df.get_polarizability(filename=None)
df_ws = DielectricFunction('C.gpw',
eta=0.25,
ecut=200,
frequencies=np.linspace(0, 24., 241),
hilbert=False,
truncation='wigner-seitz')
a0_ws, a_ws = df_ws.get_polarizability(filename=None)
w0_ = 10.778232265664668
I0_ = 5.5467658790816268
w_ = 10.9530497246
I_ = 6.09704008088
cluster.set_calculator(calc)
cluster.get_potential_energy()
calc.diagonalize_full_hamiltonian(nbands=24, scalapack=True)
calc.write('Au2.gpw', 'all')
if ABS:
df = DielectricFunction('Au2.gpw',
frequencies=np.linspace(0, 14, 141),
hilbert=not True,
eta=0.1,
ecut=10)
b0, b = df.get_dielectric_function(filename=None,
direction='z')
a0, a = df.get_polarizability(filename=None,
direction='z')
a0_ws, a_ws = df.get_polarizability(filename=None,
wigner_seitz_truncation=True,
direction='z')
w0_ = 5.60491055
I0_ = 244.693028
w_ = 5.696528390
I_ = 207.8
w, I = findpeak(np.linspace(0, 14., 141), b0.imag)
equal(w, w0_, 0.05)
equal(6**3 * I / (4 * np.pi), I0_, 0.5)
w, I = findpeak(np.linspace(0, 14., 141), a0.imag)
equal(w, w0_, 0.05)
equal(I, I0_, 0.5)
ecut = 50
eshift = 0.8
eta = 0.05
df = DielectricFunction('gs_MoS2.gpw',
ecut=ecut,
frequencies=np.linspace(0, 5, 1001),
nbands=50,
intraband=False,
hilbert=False,
eta=eta,
eshift=eshift,
txt='rpa_MoS2.txt')
df.get_polarizability(filename='pol_rpa_MoS2.csv', pbc=[True, True, False])
bse = BSE('gs_MoS2.gpw',
spinors=True,
ecut=ecut,
valence_bands=[8],
conduction_bands=[9],
nbands=50,
eshift=eshift,
mode='BSE',
txt='bse_MoS2.txt')
bse.get_polarizability(filename='pol_bse_MoS2.csv',
eta=eta,
pbc=[True, True, False],
write_eig='bse_MoS2_eig.dat',
nbands=8,
xc='PBE',
kpts={
'size': [nk, nk, 1],
'gamma': True
},
experimental={'kpt_refine': kpt_refine},
occupations=FermiDirac(0.026))
system.set_calculator(calc)
system.get_potential_energy()
calc.write('graphene.gpw', 'all')
pbc = system.pbc
df = DielectricFunction('graphene.gpw', eta=25e-3, domega0=0.01)
alpha0x_w, alphax_w = df.get_polarizability(q_c=[1 / (nk * nkrefine), 0, 0])
omega_w = df.get_frequencies()
analyticalalpha_w = 1j / (8 * omega_w[1:] / Hartree)
# Just some hardcoded test for alpha at omega=0
equal(alphax_w[0].real,
6.705,
tolerance=0.02,
msg='Polarizability at omega=0 is wrong')
if 0:
from matplotlib import pyplot as plt
plt.plot(omega_w, alphax_w.real, label='GPAW real part')
plt.plot(omega_w, alphax_w.imag, '--', label='GPAW imag part')
plt.plot(omega_w[1:],
analyticalalpha_w.imag,
from __future__ import print_function
from gpaw.response.df import DielectricFunction
df = DielectricFunction('gs_MoS2.gpw',
ecut=100,
frequencies=(0., ),
nbands=50,
intraband=False,
hilbert=False,
eta=0.1)
alpha = df.get_polarizability(pbc=[True, True, False],
filename=None)[1][0].real
print('alpha = ', alpha, 'AA')
eM1_ = 9.725
eM2_ = 9.068
equal(eM1, eM1_, 0.01)
equal(eM2, eM2_, 0.01)
# Absorption spectrum calculation
df = DielectricFunction('C.gpw', eta=0.25, ecut=200,
frequencies=np.linspace(0, 24., 241), hilbert=False)
b0, b = df.get_dielectric_function(filename=None)
df.check_sum_rule(b.imag)
equal(b0[0].real, eM1_, 0.01)
equal(b[0].real, eM2_, 0.01)
a0, a = df.get_polarizability(wigner_seitz_truncation=False,
filename=None)
a0_ws, a_ws = df.get_polarizability(wigner_seitz_truncation=True,
filename=None)
w0_ = 10.778232265664668
I0_ = 5.5467658790816268
w_ = 10.9530497246
I_ = 6.09704008088
w, I = findpeak(np.linspace(0, 24., 241), b0.imag)
equal(w, w0_, 0.05)
equal(I / (4 * np.pi), I0_, 0.05)
w, I = findpeak(np.linspace(0, 24., 241), a0.imag)
equal(w, w0_, 0.05)
equal(I, I0_, 0.05)
w, I = findpeak(np.linspace(0, 24., 241), a0_ws.imag)
equal(w, w0_, 0.05)
