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Member "abinit-8.10.3/scripts/post_processing/ElectronPhononCoupling/Examples/1-1-dynamical-zpr.py" (24 Jun 2019, 1949 Bytes) of package /linux/misc/abinit-8.10.3.tar.gz:


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    1 """
    2 Compute the zero-point renormalization (ZPR) using the dynamical AHC theory
    3 (ieig2rf=5).
    4 """
    5 
    6 from ElectronPhononCoupling import compute
    7 
    8 
    9 # Lists of files used
   10 # ===================
   11 
   12 ddb_fnames = """
   13 Calculations/01-LiF-dynamical/odat_calc_DS5_DDB.nc
   14 Calculations/01-LiF-dynamical/odat_calc_DS9_DDB.nc
   15 Calculations/01-LiF-dynamical/odat_calc_DS13_DDB.nc
   16 """.split()
   17 
   18 eigq_fnames = """
   19 Calculations/01-LiF-dynamical/odat_calc_DS6_EIG.nc
   20 Calculations/01-LiF-dynamical/odat_calc_DS10_EIG.nc
   21 Calculations/01-LiF-dynamical/odat_calc_DS14_EIG.nc
   22 """.split()
   23 
   24 eigr2d_fnames = """
   25 Calculations/01-LiF-dynamical/odat_calc_DS7_EIGR2D.nc
   26 Calculations/01-LiF-dynamical/odat_calc_DS11_EIGR2D.nc
   27 Calculations/01-LiF-dynamical/odat_calc_DS15_EIGR2D.nc
   28 """.split()
   29 
   30 gkk_fnames = """
   31 Calculations/01-LiF-dynamical/odat_calc_DS7_GKK.nc
   32 Calculations/01-LiF-dynamical/odat_calc_DS11_GKK.nc
   33 Calculations/01-LiF-dynamical/odat_calc_DS15_GKK.nc
   34 """.split()
   35 
   36 eigk_fname = 'Calculations/01-LiF-dynamical/odat_calc_DS3_EIG.nc'
   37 
   38 
   39 # Computation of the ZPR
   40 # ======================
   41 
   42 epc = compute(
   43     renormalization=True,   # Compute the eigenvalues renormalization
   44     broadening = False,       # Do not compute broadening
   45     temperature = False,    # Compute only at T=0
   46 
   47     write = True,           # Do write the results
   48     rootname = 'Out/1-1',   # Rootname for the output
   49     
   50     smearing_eV = 0.01,     # Imaginary parameter for broadening.
   51 
   52     nqpt = 3,                   # Number of q-points (2x2x2 qpt grid)
   53     wtq = [0.125, 0.5, 0.375],  # Weights of the q-points.
   54                                 # These can be obtained by running Abinit
   55                                 # with the corresponding k-point grid.
   56     
   57     eigk_fname = eigk_fname,        # All the files needed for
   58     eigq_fnames = eigq_fnames,      # this calculation.
   59     ddb_fnames = ddb_fnames,        #
   60     eigr2d_fnames = eigr2d_fnames,  #
   61     gkk_fnames = gkk_fnames,        #
   62     )
   63