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"""
Compute the zero-point renormalization (ZPR) using the dynamical AHC theory
(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 ZPR
# ======================
epc = compute(
renormalization = True, # Compute the eigenvalues renormalization
broadening = False, # Do not compute broadening
temperature = False, # Compute only at T=0
dynamical = False, # Do a static calculation.
write = True, # Do write the results
rootname = 'Out/1-6', # Rootname for the output
smearing_eV = 0.01, # Imaginary parameter for broadening.
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, #
)
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