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QCaml/HartreeFock/Guess.ml

18 lines
300 B
OCaml

open Lacaml.D
type guess =
| Hcore of Mat.t
type t = guess
let make ?guess:(guess=`Hcore) simulation =
let eN_ints = Lazy.force simulation.Simulation.eN_ints
and kin_ints = Lazy.force simulation.Simulation.kin_ints
in
match guess with
| `Hcore -> Hcore (Mat.add eN_ints kin_ints)