config.toml

# Configuration file
[general]
  calcdir = "./out"
  loadfile = false  # whether to load a previously saved chain or not

  [general.chain]
  #structural parameter of the chain	
    Mers = 300     # number of monomers in the chain
    dz = 3.4        # distance between monomers in the chain in Angstrom
    coupling = true # true if you want coupling, false for isolated monomers
    tripole = true  # true if you want tripole type coupling, false for usual dipole-dipole interaction
    J_coupl = -0.12        # ignored if tripole=true, nearest neighbour coupling
    neighbors = 5   # number of neighbors that feel the interactions

    #local static disorder parameters
    "σ" = 0.075 # 0.075 std deviation of the local gaussian disorder of the chain energies
    L0 = 0.0   # correlation length in number of sites of the gaussian disorder

    #vibronic coupling 
    hw_vibr = 0.19375 # vibrational energy
    "λ" = 0.75        # square root of the Huang-Rhys factor
    n_vib = 1         # number of vibrational states, to fit the spectrum 5/6 is plenty, for propagations 1-2 is enough

  [general.spectrum]
    hw_00 = 2.6844  # difference in energy between the ground and excited electronic state
    D_shift = 0.36  #0.36 gas-to-crystal shift, the final excitation energy will be hw_00-D_shift, 0 for monomers
    "γ" = 0.026    # dynamic disorder, broadening of the spectrum

  [general.tripole]
    delz = 0.4    # effective distance taken from Saikin, accounts for an effective overlap of the wavefunctions
    trp_fac = 4.1 # multiplicative factor that increases the magnitude of the effective charges
    D_orth = 1    # number of orthogonal state, for the tripole model set to 2, otherwise defaults to 1
    "θ" = 28.0    # rotation angle between tripoles

[propagation]
compute_propagation = true # set to false if you only want the spectrum

  [propagation.bath]
    kbT = 0.026 # thermal energy in eV, 0.026 is room temperature
    wc = 100    # cutoff freq for ohmic bath, set to a high number (> 10e3*J) to avoid cutoff completely
    Wo = 1     # coupling to bath constant, can go anywhere from 0.1J to 10e4*J (Bernardz2002, doi: 10.1063/1.1499483)

  [propagation.chain]
    #startpos = 0.026 # if present, initial starting position of the propagation, defaults to Mers/2
    sigmastart = 420.0 # initial laser spot width, determines initial excitation in monomer distance
    diff_lim = 220  # diffraction limit, broadening of the excitons during propagations in monomer distance