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Checking number of electrons in MOs

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This commit is contained in:
Anthony Scemama 2019-09-02 15:55:44 +02:00
parent 4a5806a642
commit 5efd47339a
1 changed files with 9 additions and 2 deletions
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9
ocaml/Input_mo_basis.ml
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@ -65,8 +65,15 @@ end = struct
let read_mo_num () = let read_mo_num () =
let elec_alpha_num =
Ezfio.get_electrons_elec_alpha_num ()
in
let result =
Ezfio.get_mo_basis_mo_num () Ezfio.get_mo_basis_mo_num ()
|> MO_number.of_int in
if result < elec_alpha_num then
failwith "More alpha electrons than MOs";
MO_number.of_int result
let read_mo_class () = let read_mo_class () =