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Huckel is the default in run_hartree_fock

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Anthony Scemama 2020-05-20 23:51:05 +02:00
parent 7b9bb6aca6
commit e163b9aefb
1 changed files with 1 additions and 1 deletions
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run_hartree_fock.ml
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@ -54,7 +54,7 @@ let () =
let guess = let guess =
match Command_line.get "guess" with match Command_line.get "guess" with
| None -> `Hcore | None -> `Huckel
| Some filename -> | Some filename ->
let s_guess = Simulation.of_filenames let s_guess = Simulation.of_filenames
~charge ~multiplicity ~nuclei:nuclei_file filename in ~charge ~multiplicity ~nuclei:nuclei_file filename in