QCaml/SCF/HartreeFock.ml

open Util

let make
    ?guess:(guess=`Huckel)
    ?max_scf:(max_scf=64)
    ?level_shift:(level_shift=0.1)
    ?threshold_SCF:(threshold_SCF=1.e-8)
    simulation =

  let f = 
    if Electrons.multiplicity @@ Simulation.electrons simulation  = 1 then
      RHF.make
    else
      ROHF.make
  in f ~guess ~max_scf ~level_shift ~threshold_SCF simulation


let to_string = HartreeFock_type.to_string