diff --git a/src/correlations.jl b/src/correlations.jl index c53f4f2..8e7b33d 100644 --- a/src/correlations.jl +++ b/src/correlations.jl @@ -342,13 +342,14 @@ function SpecFunc( degenTol::Float64=0., normalise::Bool=true, silent::Bool=false, + broadFuncType::String="lorentz", ) @assert length(eigVals) == length(eigVecs) @assert issorted(freqValues) - broadeningFunc(x, standDev) = standDev ./ (x .^ 2 .+ standDev .^ 2) + broadeningFunc(x, standDev) = ifelse(broadFuncType=="lor", standDev ./ (x .^ 2 .+ standDev .^ 2), exp.(-0.5 .* ((x ./ standDev).^2)) ./ (standDev .* (2 pi)^0.5 )) energyGs = minimum(eigVals) specFunc = 0 .* freqValues