Started implementing spectral transport coefficients.

postproc/parameters.jl

@@ -1,3 +1,4 @@
 const qe = 1.602176634e-19 #C
 const hbar = 1.05457172647e-22 #J.ps
 const hbar_eVps = hbar/qe #ev.ps
+const kB = 1.380649e-23/qe

postproc/spectral_trans_coeffs.jl

@@ -0,0 +1,90 @@
+include("statistics.jl")
+
+using ArgParse
+
+function calculate_spectral_coeffs(species, rundir, outdir, T, chempot)
+    # TODO...
+
+    #TODO Set temperature-dependent directory
+    #Tdir = rundir*...
+
+    #Read full-Brillouin zone energies and velocities. Reshape the latter appropriately.
+    println("ϟ Reading full-Brillouin zone energies and velocities...")
+    εs = readdlm(rundir*species*".ens_fbz") #eV
+    vs = readdlm(rundir*species*".vels_fbz") #Km/s
+    vs_shape = size(vs)
+    vs = reshape(vs, (vs_shape[1], vs_shape[2]÷3, 3))
+
+    #Read reciprocal lattice vectors and their discretization grid
+    println("ϟ Reading reciprocal lattice vector data...")
+    reclattvecs_data = readdlm(rundir*species*".reclattvecs") #nm^-1
+    Bs = reclattvecs_data[1:3, :]
+    wvmesh = convert.(Int32, reclattvecs_data[4, :])
+
+    #TODO Read response function
+    # RTA
+    println("ϟ Reading reciprocal lattice vector data...")
+    response_fn = readdlm(Tdir*"RTA_F0_tot") #nm.eV/K
+    # TODO Full
+    #...
+
+    #TODO (Can postpone this for later)
+    # Talk to spglib to generate symmetry operations
+    # to symmetrize the transport coefficients.
+    # This might be an overkill since elphbolt already
+    # symmetrizes the response functions and the velocities.
+end
+
+function parse_commandline()
+    args = ArgParseSettings()
+    @add_arg_table args begin
+        "--rundir"
+        help = "elphbolt run directory"
+        arg_type = String
+        default = "./"
+
+        "--particle"
+        help = "(ph)onon or (el)ectron spectral coefficients"
+        arg_type = String
+        default = "ph"
+
+        "--chempot"
+        help = "Chemical potential"
+        arg_type = Float64
+        default = 0.0
+
+        "--T"
+        help = "Temperature"
+        arg_type = Float64
+        default = 0.0
+    end
+    return parse_args(args)
+end
+
+function main()
+    println("ϟ Welcome to the elphbolt post-processor tool spectral_trans_coeffs.jl")
+
+    println("ϟ I'll be using $(Threads.nthreads()) threads.")
+
+    #Parse command line arguments
+    parsed_args = parse_commandline()
+
+    #Set elphbolt run directory
+    rundir = parsed_args["rundir"]
+
+    #Set postproc output directory
+    outdir = rundir*"postproc_results/"
+    mkpath(outdir)
+
+    #Set chemical potential
+    chempot = parsed_args["chempot"]
+
+    #Set chemical potential
+    chempot = parsed_args["T"]
+
+    #TODO...
+
+    println("ϟ All done!")
+end
+
+main()

postproc/statistics.jl

@@ -0,0 +1,16 @@
+include("parameters.jl")
+
+function Bose(ħω, T)
+    #Returns the Bose-Einstein distribution for energy ħω
+    #in eV and temperature T in K.
+
+    return 1.0/expm1(ħω/kB/T)
+end
+
+function Fermi(ε, μ, T)
+    #Returns the Fermi-Dirac distribution for energy ε
+    #in eV, chemical potential μ in eV, and temperature
+    #T in K.
+
+    return 1.0_r64/(exp((ε - μ)/kB/T) + 1.0)
+end

src/misc.f90

@@ -1,3 +1,4 @@
+
 ! Copyright 2020 elphbolt contributors.
 ! This file is part of elphbolt <https://github.com/nakib/elphbolt>.
 !