def model_from_ebands(cls, ebands, tmesh=(0, 300, 600), poorman_polaron=False):
ebands = ElectronBands.as_ebands(ebands)
ntemp = len(tmesh)
nwr = 1000
wr_step = 0.01
aw = np.empty((ebands.nsppol, ebands.nkpt, ebands.mband, ntemp, nwr))
aw_meshes = np.empty((ebands.nsppol, ebands.nkpt, ebands.mband, nwr))
#aw: [nwr, ntemp, max_nbcalc, nkcalc, nsppol] array
#aw_meshes: [max_nbcalc, nkcalc, nsppol] array with energy mesh in eV
from abipy.tools.numtools import lorentzian
from scipy.integrate import cumtrapz
for spin in ebands.spins:
for ik, kpt in enumerate(ebands.kpoints):
for band in range(ebands.nband_sk[spin, ik]):
e0 = ebands.eigens[spin, ik, band]
emin = e0 - wr_step * (nwr // 2)
emax = e0 + wr_step * (nwr // 2)
emesh = np.linspace(emin, emax, num=nwr)
aw_meshes[spin, ik, band] = emesh
# Naive model: lorentzian centered on KS energy with T-dep broadening
for itemp, temp in enumerate(tmesh):
width = 0.2 + (temp / 300) * 0.2
avals = lorentzian(emesh, width=width, center=e0, height=None)
if poorman_polaron:
if band in (1, 2, 3) and kpt.norm < 0.3:
avals += 1.1 * lorentzian(emesh, width=0.1 * width, center=e0 - 0.4, height=None)
avals /= cumtrapz(avals, x=emesh)[-1]
aw[spin, ik, band, itemp] = avals
return cls(ebands, aw, aw_meshes, tmesh)
def model_from_ebands(cls, ebands, tmesh=(0, 300, 600), poorman_polaron=False):
ebands = ElectronBands.as_ebands(ebands)
ntemp = len(tmesh)
nwr = 1000
wr_step = 0.01
aw = np.empty((ebands.nsppol, ebands.nkpt, ebands.mband, ntemp, nwr))
aw_meshes = np.empty((ebands.nsppol, ebands.nkpt, ebands.mband, nwr))
#aw: [nwr, ntemp, max_nbcalc, nkcalc, nsppol] array
#aw_meshes: [max_nbcalc, nkcalc, nsppol] array with energy mesh in eV
from abipy.tools.numtools import lorentzian
from scipy.integrate import cumtrapz
for spin in ebands.spins:
for ik, kpt in enumerate(ebands.kpoints):
for band in range(ebands.nband_sk[spin, ik]):
e0 = ebands.eigens[spin, ik, band]
emin = e0 - wr_step * (nwr // 2)
emax = e0 + wr_step * (nwr // 2)
emesh = np.linspace(emin, emax, num=nwr)
aw_meshes[spin, ik, band] = emesh
# Naive model: lorentzian centered on KS energy with T-dep broadening
for itemp, temp in enumerate(tmesh):
width = 0.2 + (temp / 300) * 0.2
avals = lorentzian(emesh, width=width, center=e0, height=None)
if poorman_polaron:
if band in (1, 2, 3) and kpt.norm < 0.3:
avals += 1.1 * lorentzian(emesh, width=0.1 * width, center=e0 - 0.4, height=None)
avals /= cumtrapz(avals, x=emesh)[-1]
aw[spin, ik, band, itemp] = avals
return cls(ebands, aw, aw_meshes, tmesh)
