QCaml/SCF/HartreeFock.ml

11 lines
240 B
OCaml

open Util
let make ?guess simulation =
if (Simulation.electrons simulation).Electrons.multiplicity = 1 then
RHF.make ?guess simulation
else
invalid_arg "UHF or ROHF not implemented"
let to_string = HartreeFock_type.to_string