eM1, eM2 = df.get_macroscopic_dielectric_constant()
equal(eM1, eM1_, 0.01)
equal(eM2, eM2_, 0.01)
# Absorption spectrum calculation RPA
df = DielectricFunction('C.gpw',
eta=0.25,
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)
eta=0.2,
ecut=50,
hilbert=False)
df.get_eels_spectrum(xc='ALDA', filename='EELS_Al_ALDA', q_c=q)
#df.check_sum_rule()
#df.write('Al.pckl')
t3 = time.time()
print('For ground state calc, it took', (t2 - t1) / 60, 'minutes')
print('For excited state calc, it took', (t3 - t2) / 60, 'minutes')
world.barrier()
d = np.loadtxt('EELS_Al_ALDA', delimiter=',')
# New results are compared with test values
wpeak1, Ipeak1 = findpeak(d[:, 0], d[:, 1])
wpeak2, Ipeak2 = findpeak(d[:, 0], d[:, 2])
test_wpeak1 = 15.4929666813 # eV
test_Ipeak1 = 29.644489594
test_wpeak2 = 15.5196459206 # eV
test_Ipeak2 = 26.5680624522
if abs(test_wpeak1 - wpeak1) > 0.02 or abs(test_wpeak2 - wpeak2) > 0.02:
print((test_wpeak1 - wpeak1, test_wpeak2 - wpeak2))
raise ValueError('Plasmon peak not correct ! ')
if abs(test_Ipeak1 - Ipeak1) > 1 or abs(test_Ipeak2 - Ipeak2) > 1:
print((Ipeak1 - test_Ipeak1, Ipeak2 - test_Ipeak2))
raise ValueError('Please check spectrum strength ! ')
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)
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)
w, I = findpeak(np.linspace(0, 14., 141), a0_ws.imag)
equal(w, w0_, 0.05)
equal(I, I0_, 0.5)
w, I = findpeak(np.linspace(0, 14., 141), b.imag)
equal(w, w_, 0.05)
equal(6**3 * I / (4 * np.pi), I_, 0.5)
w, I = findpeak(np.linspace(0, 14., 141), a.imag)
equal(w, w_, 0.05)
equal(I, I_, 0.5)
# The Wigner-Seitz truncation does not give exactly the same for small cell
df.check_sum_rule(spectrum=np.imag(df_LFC_w))
df.check_sum_rule(spectrum=eels_NLFC_w)
df.check_sum_rule(spectrum=eels_LFC_w)
#df.write('Al.pckl')
t3 = time.time()
print('')
print('For ground state calc, it took', (t2 - t1) / 60, 'minutes')
print('For excited state calc, it took', (t3 - t2) / 60, 'minutes')
d = np.loadtxt('EELS_Al',delimiter=',')
# New results are compared with test values
wpeak1,Ipeak1 = findpeak(d[:,0],d[:,1])
wpeak2,Ipeak2 = findpeak(d[:,0],d[:,2])
test_wpeak1 = 15.70 # eV
test_Ipeak1 = 29.05 # eV
test_wpeak2 = 15.725 # eV
test_Ipeak2 = 26.41 # eV
if np.abs(test_wpeak1-wpeak1)<1e-2 and np.abs(test_wpeak2-wpeak2)<1e-2:
pass
else:
print(test_wpeak1-wpeak1,test_wpeak2-wpeak2)
raise ValueError('Plasmon peak not correct ! ')
if np.abs(test_Ipeak1-Ipeak1)>1e-2 or np.abs(test_Ipeak2-Ipeak2)>1e-2:
df1NLFCx, df1LFCx = df1.get_dielectric_function(direction='x')
df1NLFCy, df1LFCy = df1.get_dielectric_function(direction='y')
df1NLFCz, df1LFCz = df1.get_dielectric_function(direction='z')
df2 = DielectricFunction('gs_Na_large.gpw',
omegamax=15,
domega0=0.05,
hilbert=True,
ecut=150)
df2NLFCx, df2LFCx = df2.get_dielectric_function(direction='x')
df2NLFCy, df2LFCy = df2.get_dielectric_function(direction='y')
df2NLFCz, df2LFCz = df2.get_dielectric_function(direction='z')
# Compare plasmon frequencies and intensities
w_w = df1.chi0.omega_w
w1, I1 = findpeak(w_w, -(1. / df1LFCx).imag)
w2, I2 = findpeak(w_w, -(1. / df2LFCx).imag)
equal(w1, w2, 1e-2)
equal(I1, I2, 1e-3)
w1, I1 = findpeak(w_w, -(1. / df1LFCy).imag)
w2, I2 = findpeak(w_w, -(1. / df2LFCy).imag)
equal(w1, w2, 1e-2)
equal(I1, I2, 1e-3)
w1, I1 = findpeak(w_w, -(1. / df1LFCz).imag)
w2, I2 = findpeak(w_w, -(1. / df2LFCz).imag)
equal(w1, w2, 1e-2)
equal(I1, I2, 1e-3)
RSrep='grid',
filename='iron_dsus' +
'_%d.csv' % (q + 1))
t3 = time.time()
parprint('Ground state calculation took', (t2 - t1) / 60, 'minutes')
parprint('Excited state calculation took', (t3 - t2) / 60, 'minutes')
world.barrier()
# Part 3: identify peaks in scattering function and compare to test values
d1 = np.loadtxt('iron_dsus_1.csv', delimiter=', ')
d2 = np.loadtxt('iron_dsus_2.csv', delimiter=', ')
wpeak1, Ipeak1 = findpeak(d1[:, 0], -d1[:, 4])
wpeak2, Ipeak2 = findpeak(d2[:, 0], -d2[:, 4])
mw1 = (wpeak1 + d1[0, 0]) * 1000
mw2 = (wpeak2 + d2[0, 0]) * 1000
test_mw1 = 81.0 # meV
test_mw2 = 242.866784926 # meV
test_Ipeak1 = 71.0518550563 # a.u.
test_Ipeak2 = 60.5 # a.u.
# Magnon peak:
equal(test_mw1, mw1, eta * 200)
equal(test_mw2, mw2, eta * 900)
# Scattering function intensity:
kpts={'size': (1, 1, NK), 'gamma': True},
parallel={'band': 1},
gpts=(10, 10, 10 * NH))
a.get_potential_energy()
a.calc.diagonalize_full_hamiltonian(nbands=2 * NH)
a.calc.write('H_chain.gpw', 'all')
DF = DielectricFunction('H_chain.gpw', ecut=1e-3, hilbert=False,
omega2=np.inf, intraband=False)
eps_NLF, eps_LF = DF.get_dielectric_function(direction='z')
omega_w = DF.get_frequencies()
return omega_w, eps_LF
NH_i = [2**n for n in [0, 4]]
NK_i = [2**n for n in [6, 2]]
opeak_old = np.nan
peak_old = np.nan
for NH, NK in zip(NH_i, NK_i):
omega_w, eps_w = get_hydrogen_chain_dielectric_function(NH, NK)
eels_w = -(1. / eps_w).imag
opeak, peak = findpeak(omega_w, eels_w)
# Test for consistency
if not np.isnan(opeak_old):
equal(opeak, opeak_old, tolerance=1e-3)
equal(peak, peak_old, tolerance=1e-3)
opeak_old = opeak
peak_old = peak
layer.set_calculator(calc)
layer.get_potential_energy()
response = calc.hamiltonian.xc.xcs['RESPONSE']
response.calculate_delta_xc()
E_ks, dis = response.calculate_delta_xc_perturbation()
calc.write('MoS2.gpw', mode='all')
else:
dis = 0.5345
bse = BSE('MoS2.gpw',
ecut=10,
valence_bands=[8],
conduction_bands=[9],
eshift=dis,
nbands=15,
write_h=False,
write_v=False,
wfile=None,
mode='BSE',
truncation='2D')
w_w, alpha_w = bse.get_polarizability(filename='bse.csv',
pbc=[True, True, False],
eta=0.02,
w_w=np.linspace(0., 5., 5001))
w_ = 0.833
I_ = 26.51
w, I = findpeak(w_w[:1000], alpha_w.imag[:1000])
equal(w, w_, 0.01)
equal(I, I_, 0.1)
a = a.repeat((1, 1, NH))
a.calc = GPAW(mode=PW(200), kpts={'size': (1, 1, NK), 'gamma': True},
parallel={'band': 1}, dtype=complex, gpts=(10, 10, 10 * NH))
a.get_potential_energy()
a.calc.diagonalize_full_hamiltonian(nbands=2 * NH)
a.calc.write('H_chain.gpw', 'all')
DF = DielectricFunction('H_chain.gpw', ecut=1e-3, hilbert=False,
omega2=np.inf, intraband=False)
eps_NLF, eps_LF = DF.get_dielectric_function(direction='z')
omega_w = DF.get_frequencies()
return omega_w, eps_LF
NH_i = [2**n for n in [0, 4]]
NK_i = [2**n for n in [6, 2]]
opeak_old = np.nan
peak_old = np.nan
for NH, NK in zip(NH_i, NK_i):
omega_w, eps_w = get_hydrogen_chain_dielectric_function(NH, NK)
eels_w = -(1. / eps_w).imag
opeak, peak = findpeak(omega_w, eels_w)
# Test for consistency
if not np.isnan(opeak_old):
equal(opeak, opeak_old, tolerance=1e-3)
equal(peak, peak_old, tolerance=1e-3)
opeak_old = opeak
peak_old = peak
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)
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)
w, I = findpeak(np.linspace(0, 14., 141), a0_ws.imag)
equal(w, w0_, 0.05)
equal(I, I0_, 0.5)
w, I = findpeak(np.linspace(0, 14., 141), b.imag)
equal(w, w_, 0.05)
equal(6**3 * I / (4 * np.pi), I_, 0.5)
w, I = findpeak(np.linspace(0, 14., 141), a.imag)
equal(w, w_, 0.05)
equal(I, I_, 0.5)
# The Wigner-Seitz truncation does not give exactly the same for small cell
eshift = 0.8
bse = BSE('Si.gpw',
ecut=50.,
valence_bands=range(4),
conduction_bands=range(4, 8),
eshift=eshift,
nbands=8,
write_h=False,
write_v=False)
w_w, eps_w = bse.get_dielectric_function(filename=None,
eta=0.2,
w_w=np.linspace(0, 10, 2001))
if check:
w_ = 2.552
I_ = 421.15
w, I = findpeak(w_w, eps_w.imag)
equal(w, w_, 0.01)
equal(I, I_, 0.1)
if GS and nosym:
atoms = bulk('Si', 'diamond', a=a)
calc = GPAW(mode='pw',
kpts={
'size': (2, 2, 2),
'gamma': True
},
occupations=FermiDirac(0.001),
nbands=12,
symmetry='off',
convergence={'bands': -4})
atoms.set_calculator(calc)
valence_bands=range(4),
conduction_bands=range(4),
mode='RPA',
nbands=4,
ecut=ecut,
write_h=False,
write_v=False,
)
bse_w = bse.get_eels_spectrum(filename=None,
q_c=q_c,
w_w=w_w,
eta=eta)[1]
if df:
df = DielectricFunction(calc='Al.gpw',
frequencies=w_w,
eta=eta,
ecut=ecut,
hilbert=False)
df_w = df.get_eels_spectrum(q_c=q_c, filename=None)[1]
if check_spectrum:
w_ = 15.1423
I_ = 25.4359
wbse, Ibse = findpeak(w_w, bse_w)
wdf, Idf = findpeak(w_w, df_w)
equal(wbse, w_, 0.01)
equal(wdf, w_, 0.01)
equal(Ibse, I_, 0.1)
equal(Idf, I_, 0.1)
df3 = DielectricFunction('gs_Na.gpw',
nblocks=4,
ecut=400,
txt='4block.txt')
df3NLFCx, df3LFCx = df3.get_dielectric_function(direction='x')
df3NLFCy, df3LFCy = df3.get_dielectric_function(direction='y')
df3NLFCz, df3LFCz = df3.get_dielectric_function(direction='z')
df4 = DielectricFunction('gs_Na.gpw',
nblocks=8,
ecut=400,
txt='8block.txt')
df4NLFCx, df4LFCx = df4.get_dielectric_function(direction='x')
df4NLFCy, df4LFCy = df4.get_dielectric_function(direction='y')
df4NLFCz, df4LFCz = df4.get_dielectric_function(direction='z')
# Compare plasmon frequencies and intensities
w_w = df1.chi0.omega_w
w1, I1 = findpeak(w_w, -(1. / df1LFCx).imag)
w2, I2 = findpeak(w_w, -(1. / df2LFCx).imag)
w3, I3 = findpeak(w_w, -(1. / df3LFCy).imag)
w4, I4 = findpeak(w_w, -(1. / df4LFCy).imag)
equal(w1, w2, 1e-2)
equal(I1, I2, 1e-3)
equal(w1, w3, 1e-2)
equal(I1, I3, 1e-3)
equal(w1, w4, 1e-2)
equal(I1, I4, 1e-3)