Huckel is the default in run_hartree_fock

2020-05-20 23:51:05 +02:00 · 2020-05-20 23:51:05 +02:00 · e163b9aefb
parent 7b9bb6aca6
commit e163b9aefb
1 changed files with 1 additions and 1 deletions
--- a/run_hartree_fock.ml
+++ b/run_hartree_fock.ml
@ -54,7 +54,7 @@ let () =

  let guess = 
    match Command_line.get "guess" with
-    | None -> `Hcore
+    | None -> `Huckel
    | Some filename ->
      let s_guess = Simulation.of_filenames
          ~charge ~multiplicity ~nuclei:nuclei_file filename in