from __future__ import print_function
from bose_einstein import bose_einstein
from constant import htr_to_K, htr_to_meV, htr_to_eV
import argparser
import norm_k
import numpy as np
import scf
import system
args = argparser.read_argument('Evaluate step-like feature in electron-phonon coupling')
thres = args.thres / htr_to_meV
beta = htr_to_K / args.temp
Sigma = system.make_data(args.dft, args.vb)
Sigma.bose_einstein = bose_einstein(Sigma.freq, beta)
for energy_meV in np.arange(0.0, args.energy, 0.5):
energy = energy_meV / htr_to_meV
kk = norm_k.eval(Sigma.eff_mass, energy)
Sigma_in = 1e-3j / htr_to_meV
Sigma_out, it = scf.self_energy(args.method, thres, Sigma, kk, Sigma_in)
if args.vb: real_energy = -energy
else: real_energy = energy
print(real_energy * htr_to_meV, -Sigma_out.imag * htr_to_meV, it)
from __future__ import print_function
from bose_einstein import bose_einstein
from constant import htr_to_K, htr_to_meV, eta
import argparser
import mass_factor
import norm_k
import numpy as np
import scf
import system
args = argparser.read_argument('Evaluate electron-phonon mass')
thres = args.thres / htr_to_meV
Sigma = system.make_data(args.dft, args.vb)
for temp in np.arange(1.0, args.temp, 1.0):
beta = htr_to_K / temp
Sigma.bose_einstein = bose_einstein(Sigma.freq, beta)
Sigma_in = 1j / htr_to_meV
_, zz = scf.self_energy(1, thres, Sigma, eta, Sigma_in)
lam = 1.0 / zz - 1.0
mf = mass_factor.eval(lam, args.method)
print(temp, mf, zz, lam)
from __future__ import print_function
from bose_einstein import bose_einstein
from constant import htr_to_K, htr_to_meV, htr_to_THz
import argparser
import norm_k
import numpy as np
import scf
import system
args = argparser.read_argument('Evaluate electron-phonon lifetime')
thres = args.thres / htr_to_meV
Sigma = system.make_data(args.dft, args.vb)
norm_k = norm_k.eval(Sigma.eff_mass, args.energy / htr_to_meV)
for temp in np.arange(1.0, args.temp, 1.0):
beta = htr_to_K / temp
Sigma.bose_einstein = bose_einstein(Sigma.freq, beta)
Sigma_in = 0.1j / htr_to_meV
(Sigma_out, it) = scf.self_energy(args.method, thres, Sigma, norm_k,
Sigma_in)
print(temp, -2.0 * Sigma_out.imag * htr_to_THz,
Sigma_out.imag * htr_to_meV, it)
from __future__ import print_function
from bose_einstein import bose_einstein
from constant import htr_to_K, eta, htr_to_meV
import self_energy
import norm_k
import numpy as np
import argparser
import system
args = argparser.read_argument('Evaluate self energy depending on the smearing.')
beta = htr_to_K / args.temp
Sigma = system.make_data(args.dft, args.vb, beta)
norm_k = norm_k.eval(Sigma.eff_mass, args.energy / htr_to_meV)
print("#", norm_k)
for gamma_meV in np.arange(-50.0, 50.0, 0.5):
Sigma_in = gamma_meV * 1.0j / htr_to_meV
if abs(Sigma_in) < eta: Sigma_in += eta * 1.0j
res = self_energy.eval(Sigma, norm_k, Sigma_in)
print(gamma_meV, res.real * htr_to_meV, res.imag * htr_to_meV)
from __future__ import print_function
from bose_einstein import bose_einstein
from constant import htr_to_K, htr_to_meV, htr_to_THz
import argparser
import numpy as np
args = argparser.read_argument('Renormalize EPW calculation')
window = args.energy / htr_to_meV
if args.vb: offset = -8.75333295715961e-03
else: offset = 8.53193322468371e-03
if args.vb: band_str = '36'
else: band_str = '37'
temp_str = '%03dK' % args.temp
if args.acoustic:
temp_str = '%dK' % args.temp
qpt_str = '10000'
elif args.temp == 1:
qpt_str = '050000'
elif args.temp == 150:
qpt_str = '100000'
elif args.temp == 300:
qpt_str = '100000'
else:
print("temperature " + str(args.temp) + " not available")
exit()
for dir_str in ('gx', 'gy', 'gz'):
if args.acoustic:
filename = 'data/epw_all_28424_' + temp_str + '_5meV_acoustic_only/data_' + dir_str + '_' + band_str + '_10000.dat'
from __future__ import print_function
from bose_einstein import bose_einstein
from constant import htr_to_K, htr_to_meV, bohr_to_A, eta
import argparser
import norm_k
import numpy as np
import spectral
import system
args = argparser.read_argument(
'Evaluate spectral function of electron-phonon coupling')
beta = htr_to_K / args.temp
energy = args.energy / htr_to_meV
Sigma = system.make_data(args.dft, args.vb)
Sigma.bose_einstein = bose_einstein(Sigma.freq, beta)
norm_k = norm_k.eval(Sigma.eff_mass, energy)
omega_vec = np.linspace(-energy, energy, num=400)
spec_gamma = spectral.eval(Sigma, omega_vec, np.array([eta]))
shift = omega_vec[np.argmax(spec_gamma)]
print('# shift = ', shift * htr_to_meV)
omega_vec += shift
k_vec = np.linspace(eta, norm_k, num=100)
spec = spectral.eval(Sigma, omega_vec, k_vec)
for iomega in range(omega_vec.size):
for ikpt in range(k_vec.size):
print(k_vec[ikpt] / bohr_to_A,
(omega_vec[iomega] - shift) * htr_to_meV,
spec[iomega, ikpt] / htr_to_meV)
from __future__ import print_function
from bose_einstein import bose_einstein
from constant import htr_to_K, htr_to_meV, htr_to_fs
import argparser
import norm_k
import numpy as np
import scf
import system
args = argparser.read_argument(
'Evaluate average scattering time due to electron-phonon coupling')
thres = args.thres / htr_to_meV
(position, weight) = np.polynomial.laguerre.laggauss(100)
Sigma = system.make_data(args.dft, args.vb)
for temp in np.arange(1.0, args.temp, 1.0):
beta = htr_to_K / temp
Sigma.bose_einstein = bose_einstein(Sigma.freq, beta)
energy = position / beta
Sigma_in = 0.1j / htr_to_meV
integral = 0
for (eps, w) in zip(energy, weight):
kk = norm_k.eval(Sigma.eff_mass, eps)
Sigma_out, it = scf.self_energy(args.method, thres, Sigma, kk,
Sigma_in)
tau = -1.0 / (2.0 * Sigma_out.imag)
integral += w * tau
#print(eps / beta, w, eps * htr_to_meV, tau * htr_to_fs)
print(temp, 4.0 / (3.0 * np.sqrt(np.pi)) * integral * htr_to_fs)
#exit()
