def check_df(name, ref_energy, ref_loss, ref_energy_lfe, ref_loss_lfe,
**kwargs_override):
kwargs = dict(calc=calc, frequencies=w.copy(), eta=0.5, ecut=30,
txt='df.%s.txt' % name)
kwargs.update(kwargs_override)
df = DielectricFunction(**kwargs)
fname = 'dfdump.%s.dat' % name
df.get_eels_spectrum('RPA',q_c=q,filename=fname)
world.barrier()
d = np.loadtxt(fname,delimiter=',')
loss = d[:, 1]
loss_lfe = d[:, 2]
energies = d[:, 0]
#import pylab as pl
#fig = pl.figure()
#ax1 = fig.add_subplot(111)
#ax1.plot(d[:, 0], d[:, 1]/np.max(d[:, 1]))
#ax1.plot(d[:, 0], d[:, 2]/np.max(d[:, 2]))
#ax1.axis(ymin=0, ymax=1)
#fig.savefig('fig.%s.pdf' % name)
energy, peakloss = getpeak(energies, loss)
energy_lfe , peakloss_lfe = getpeak(energies, loss_lfe)
check(name, energy, peakloss, ref_energy, ref_loss)
check('%s-lfe' % name, energy_lfe, peakloss_lfe, ref_energy_lfe,
ref_loss_lfe)
line = template % (name, energy, peakloss, energy_lfe, peakloss_lfe,
repr(kwargs_override))
scriptlines.append(line)
def check_df(name, ref_energy, ref_loss, ref_energy_lfe, ref_loss_lfe, **kwargs_override):
kwargs = dict(calc=calc, frequencies=w.copy(), eta=0.5, ecut=30, txt="df.%s.txt" % name)
kwargs.update(kwargs_override)
df = DielectricFunction(**kwargs)
fname = "dfdump.%s.dat" % name
df.get_eels_spectrum("RPA", q_c=q, filename=fname)
world.barrier()
d = np.loadtxt(fname, delimiter=",")
loss = d[:, 1]
loss_lfe = d[:, 2]
energies = d[:, 0]
# import pylab as pl
# fig = pl.figure()
# ax1 = fig.add_subplot(111)
# ax1.plot(d[:, 0], d[:, 1]/np.max(d[:, 1]))
# ax1.plot(d[:, 0], d[:, 2]/np.max(d[:, 2]))
# ax1.axis(ymin=0, ymax=1)
# fig.savefig('fig.%s.pdf' % name)
energy, peakloss = getpeak(energies, loss)
energy_lfe, peakloss_lfe = getpeak(energies, loss_lfe)
check(name, energy, peakloss, ref_energy, ref_loss)
check("%s-lfe" % name, energy_lfe, peakloss_lfe, ref_energy_lfe, ref_loss_lfe)
line = template % (name, energy, peakloss, energy_lfe, peakloss_lfe, repr(kwargs_override))
scriptlines.append(line)
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Al', 'all')
t2 = time.time()
# Excited state calculation
q = np.array([1 / 4., 0., 0.])
w = np.linspace(0, 24, 241)
df = DielectricFunction(calc='Al',
frequencies=w,
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
mixer=Mixer(0.1,3),
kpts=(4,4,4),
parallel={'band':1},
idiotproof=False, # allow uneven distribution of k-points
xc='LDA')
atoms.set_calculator(calc)
atoms.get_potential_energy()
t2 = time.time()
# Excited state calculation
q = np.array([1/4.,0.,0.])
w = np.linspace(0, 24, 241)
df = DielectricFunction(calc=calc, frequencies=w, eta=0.2, ecut=50)
eels_NLFC_w, eels_LFC_w = df.get_eels_spectrum(filename='EELS_Al', q_c=q)
df_NLFC_w, df_LFC_w = df.get_dielectric_function(q_c=q)
df.check_sum_rule(spectrum=np.imag(df_NLFC_w))
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')
calc.set(kpts=(20, 20, 7), fixdensity=True)
atoms.get_potential_energy()
# The result should also be converged with respect to bands:
calc.diagonalize_full_hamiltonian(nbands=60)
calc.write('graphite.gpw', 'all')
# Part 2: Spectra calculations
f = paropen('graphite_q_list', 'w') # write q
for i in range(1, 6): # loop over different q
df = DielectricFunction(
calc='graphite.gpw',
domega0=0.01,
eta=0.2, # Broadening parameter.
ecut=100,
# write different output for different q:
txt='out_df_%d.txt' % i)
q_c = [i / 20.0, 0.0, 0.0] # Gamma - M excitation
df.get_eels_spectrum(q_c=q_c, filename='graphite_EELS_%d' % i)
# Calculate cartesian momentum vector:
cell_cv = atoms.get_cell()
bcell_cv = 2 * np.pi * np.linalg.inv(cell_cv).T
q_v = np.dot(q_c, bcell_cv)
print(sqrt(np.inner(q_v, q_v)), file=f)
f.close()
parallel={'band':1},
idiotproof=False, # allow uneven distribution of k-points
xc='LDA')
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Al', 'all')
t2 = time.time()
# Excited state calculation
q = np.array([1/4.,0.,0.])
w = np.linspace(0, 24, 241)
df = DielectricFunction(calc='Al', frequencies=w, eta=0.2, ecut=50,
hilbert=False)
df.get_eels_spectrum(xc='RPA', filename='EELS_Al', q_c=q)
#df.check_sum_rule()
#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'
world.barrier()
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])
from gpaw import GPAW
from gpaw.response.df import DielectricFunction
calc = GPAW("Ag_GLLBSC.gpw")
calc.diagonalize_full_hamiltonian(nbands=30)
calc.write("Ag_GLLBSC_full.gpw", "all")
# Set up dielectric function:
df = DielectricFunction(calc="Ag_GLLBSC_full.gpw", domega0=0.05) # Ground state input # energy grid spacing at omega=0
# Momentum transfer, must be the difference between two kpoints!
q_c = [1.0 / 10, 0, 0]
df.get_eels_spectrum(q_c=q_c) # a file called 'eels.csv' is generated
# Plot spectrum
import numpy as np
import matplotlib.pyplot as plt
data = np.loadtxt("eels.csv", delimiter=",")
omega = data[:, 0]
eels = data[:, 2]
plt.plot(omega, eels)
plt.xlabel("Energy (eV)")
plt.ylabel("Loss spectrum")
plt.xlim(0, 20)
plt.show()
# atoms.get_potential_energy()
# The result should also be converged with respect to bands:
calc.diagonalize_full_hamiltonian(nbands=60)
calc.write('caf2.gpw', 'all')
# Part 2: Spectra calculations
f = paropen(output_folder + '/caf2_q_list', 'w') # write q
for i in range(1, 6): # loop over different q
df = DielectricFunction(
calc='caf2.gpw',
domega0=0.01,
eta=0.2, # Broadening parameter.
ecut=100,
# write different output for different q:
txt='%s/out_df_%d.txt' % (output_folder, i))
q_c = [i / 20.0, 0.0, 0.0] # Gamma - M excitation
df.get_eels_spectrum(q_c=q_c,
filename='%s/caf2_EELS_%d' % (output_folder, i))
# Calculate cartesian momentum vector:
cell_cv = atoms.get_cell()
bcell_cv = 2 * np.pi * np.linalg.inv(cell_cv).T
q_v = np.dot(q_c, bcell_cv)
print(sqrt(np.inner(q_v, q_v)), file=f)
f.close()
calc.set(kpts=(20, 20, 7), fixdensity=True)
atoms.get_potential_energy()
# The result should also be converged with respect to bands:
calc.diagonalize_full_hamiltonian(nbands=60)
calc.write('graphite.gpw', 'all')
# Part 2: Spectra calculations
f = paropen('graphite_q_list', 'w') # write q
for i in range(1, 6): # loop over different q
df = DielectricFunction(calc='graphite.gpw',
domega0=0.01,
eta=0.2, # Broadening parameter.
ecut=100,
# write different output for different q:
txt='out_df_%d.txt' % i)
q_c = [i / 20.0, 0.0, 0.0] # Gamma - M excitation
df.get_eels_spectrum(q_c=q_c, filename='graphite_EELS_%d' % i)
# Calculate cartesian momentum vector:
cell_cv = atoms.get_cell()
bcell_cv = 2 * np.pi * np.linalg.inv(cell_cv).T
q_v = np.dot(q_c, bcell_cv)
print(sqrt(np.inner(q_v, q_v)), file=f)
f.close()
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Al', 'all')
t2 = time.time()
# Excited state calculation
q = np.array([1 / 4.0, 0, 0])
w = np.linspace(0, 24, 241)
df = DielectricFunction(calc='Al',
frequencies=w,
eta=0.2,
ecut=50,
hilbert=False)
df.get_eels_spectrum(xc='RPA', filename='EELS_Al', q_c=q)
t3 = time.time()
parprint('')
parprint('For ground state calc, it took', (t2 - t1) / 60, 'minutes')
parprint('For excited state calc, it took', (t3 - t2) / 60, 'minutes')
world.barrier()
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 = 15.7064968875 # eV
from ase.build import bulk
from gpaw import GPAW
from gpaw.response.df import DielectricFunction
# Part 1: Ground state calculation
atoms = bulk('Al', 'fcc', a=4.043) # generate fcc crystal structure
# GPAW calculator initialization:
k = 13
calc = GPAW(mode='pw', kpts=(k, k, k))
atoms.set_calculator(calc)
atoms.get_potential_energy() # ground state calculation is performed
calc.write('Al.gpw', 'all') # use 'all' option to write wavefunctions
# Part 2: Spectrum calculation
df = DielectricFunction(calc='Al.gpw') # ground state gpw file as input
# Momentum transfer, must be the difference between two kpoints:
q_c = [1.0 / k, 0, 0]
df.get_eels_spectrum(q_c=q_c) # by default, an 'eels.csv' file is generated
import numpy as np
from ase.lattice import bulk
from gpaw import GPAW
from gpaw.response.df import DielectricFunction
# Part 1: Ground state calculation
atoms = bulk('Al', 'fcc', a=4.043) # Generate fcc crystal structure for aluminum
calc = GPAW(mode='pw', # GPAW calculator initialization
kpts={'density': 5.0, 'gamma': True})
atoms.set_calculator(calc)
atoms.get_potential_energy() # Ground state calculation is performed
calc.write('Al.gpw','all') # Use 'all' option to write wavefunctions
# Part 2: Spectrum calculation
df = DielectricFunction(calc='Al.gpw') # Ground state gpw file as input
q_c = [1.0 / 13, 0, 0] # Momentum transfer, must be the difference between two kpoints !
df.get_eels_spectrum(q_c=q_c) # By default, a file called 'eels.csv' is generated
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)
parallel={'band':1},
idiotproof=False, # allow uneven distribution of k-points
xc='LDA')
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Al', 'all')
t2 = time.time()
# Excited state calculation
q = np.array([1/4.,0.,0.])
w = np.linspace(0, 24, 241)
df = DielectricFunction(calc='Al', frequencies=w, 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
