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"""
Compute the temperature-dependent self-energy and spectral function.
(ieig2rf=5)
"""
from ElectronPhononCoupling import compute
# Lists of files used
# ===================
ddb_fnames = """
Calculations/01-LiF-dynamical/odat_calc_DS5_DDB.nc
Calculations/01-LiF-dynamical/odat_calc_DS9_DDB.nc
Calculations/01-LiF-dynamical/odat_calc_DS13_DDB.nc
""".split()
eigq_fnames = """
Calculations/01-LiF-dynamical/odat_calc_DS6_EIG.nc
Calculations/01-LiF-dynamical/odat_calc_DS10_EIG.nc
Calculations/01-LiF-dynamical/odat_calc_DS14_EIG.nc
""".split()
eigr2d_fnames = """
Calculations/01-LiF-dynamical/odat_calc_DS7_EIGR2D.nc
Calculations/01-LiF-dynamical/odat_calc_DS11_EIGR2D.nc
Calculations/01-LiF-dynamical/odat_calc_DS15_EIGR2D.nc
""".split()
gkk_fnames = """
Calculations/01-LiF-dynamical/odat_calc_DS7_GKK.nc
Calculations/01-LiF-dynamical/odat_calc_DS11_GKK.nc
Calculations/01-LiF-dynamical/odat_calc_DS15_GKK.nc
""".split()
eigk_fname = 'Calculations/01-LiF-dynamical/odat_calc_DS3_EIG.nc'
# Computation of the self-energy and spectral function
# ====================================================
epc = compute(
renormalization=False, # Do not compute the eigenvalues renormalization
broadening = False, # Do compute broadening
self_energy = True, # Compute frequency-dep. self-energy
spectral_function = True, # Compute frequency-dep. self-energy
temperature = True, # Compute at several temperatures
write = True, # Do write the results
rootname = 'Out/1-5', # Rootname for the output
smearing_eV = 0.10, # Imaginary parameter for broadening.
omega_range = [-0.1, 0.1, 0.001], # Frequency range in Ha (min, max, step)
temp_range = [0, 1000, 250], # Temperature range (min, max, step)
nqpt = 3, # Number of q-points (2x2x2 qpt grid)
wtq = [0.125, 0.5, 0.375], # Weights of the q-points.
# These can be obtained by running Abinit
# with the corresponding k-point grid.
eigk_fname = eigk_fname, # All the files needed for
eigq_fnames = eigq_fnames, # this calculation.
ddb_fnames = ddb_fnames, #
eigr2d_fnames = eigr2d_fnames, #
gkk_fnames = gkk_fnames, #
)
# Plotting functions
# ==================
import netCDF4 as nc
import matplotlib.pyplot as plt
def plot_td_self_energy(fname, ikpt=0, ieig=0):
"""Plot the self-energy computed at several temperatures."""
with nc.Dataset(fname, 'r') as ds:
# nomega
omega = ds.variables['omegase'][...]
# ntemp
temperatures = ds.variables['temperatures'][...]
# nspin, nkpt, nband, nomega, ntemp
self_energy = ds.variables['self_energy_temperature_dependent'][...]
for i, T in enumerate(temperatures):
# Select one state
re = self_energy[0,ikpt,ieig,:,i,0]
im = self_energy[0,ikpt,ieig,:,i,1]
plt.plot(omega, re, label='T={}K'.format(int(T)))
plt.legend(loc='upper right')
fig = plt.gcf()
plt.close()
return fig
def plot_td_spectral_function(fname, ikpt=0, ieig=0):
"""Plot the spectral function computed at several temperatures."""
with nc.Dataset(fname, 'r') as ds:
# nomega
omega = ds.variables['omegase'][...]
# ntemp
temperatures = ds.variables['temperatures'][...]
# nspin, nkpt, nband, nomega, ntemp
spectral_function = ds.variables['spectral_function_temperature_dependent'][...]
for i, T in enumerate(temperatures):
# Select one state
sf = spectral_function[0,ikpt,ieig,:,i]
plt.plot(omega, sf, label='T={}K'.format(int(T)))
plt.legend(loc='upper left')
plt.ylim(0,10)
fig = plt.gcf()
plt.close()
return fig
# Do the plotting
# ================
fig_se = plot_td_self_energy(epc.nc_output, ikpt=0, ieig=3)
fig_se.savefig('Out/1-5-plot-self-energy.eps')
fig_sf = plot_td_spectral_function(epc.nc_output, ikpt=0, ieig=3)
fig_sf.savefig('Out/1-5-plot-spectral-function.eps')
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