TstQuickArpackBigMAC.jl

module TstQuickArpackBigMAC
include("./QuickArpackBigMAC.jl")
include("./SpectralLanczos.jl")
include("./CoordsIO.jl")
include("./TightBinding.jl")

using .QuickArpackBigMAC, .SpectralLanczos, .CoordsIO, .TightBinding
using Plots, LinearAlgebra, SparseArrays



posfile = "data/bigMAC_10x10-$(n)_relaxed.xsf"
println("Reading coords from file: $posfile...")
pos, _ = read_xsf(posfile; read_forces=false)
println(size(pos))
const rCC::Float64 = 1.8 #max nearest neighbour distance in angstrom

println("Constructing hamiltonian...")
H = lindbergHtb_sparse(pos,rCC)
println("Done!")

N = size(H,1)
nhalf = Int(N/2)
#eps_QCFFPI = 2.7e-7
eps_tb = 1e-6
 
print("Estimating eLUMO...")
approx_eLUMO = estimate_eLUMO(H,eps_tb*100)
print("Done! ")
println("Estimated eLUMO = $(approx_eLUMO) eV")

print("Running one-shot Lanczos... ")
ε, ψ = one_shot_arpack_MAC(H, approx_eLUMO, 300.0, eps_tb)
nconv = size(ε,1)
println("Done! Obtained $nconv eigenvalues.")
println(typeof(ε))
println(typeof(ψ))
resids = get_resids(ε,ψ,H)
p = plot(ε,resids,seriestype=:scatter,legend=false)
xlabel!("Energy [/t]")
ylabel!("Residuals")
display(p)
readline()


p = plot(ε_py[nhalf+1:nhalf+nconv],ε[nhalf+1:nhalf+nconv])
xlabel!("Exact energies / t")
ylabel!("Lanczos energies / t")
display(p)

end