added gaussian broadening option to spec func

abhirup-m · Dec 9, 2024 · 40c13e4 · 40c13e4
1 parent f22690f
commit 40c13e4
Showing 1 changed file with 3 additions and 2 deletions.
diff --git 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 broadFuncType ∈ ("lorentz", "gauss")
     @assert issorted(freqValues)
 
-    broadeningFunc(x, standDev) = standDev ./ (x .^ 2 .+ standDev .^ 2)
+    broadeningFunc(x, standDev) = ifelse(broadFuncType=="lorentz", standDev ./ (x .^ 2 .+ standDev .^ 2), exp.(-0.5 .* ((x ./ standDev).^2)) ./ (standDev .* (2 π)^0.5 ))
 
     energyGs = minimum(eigVals)
     specFunc = 0 .* freqValues