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Fixed qp_create for cc-pcvnz basis

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This commit is contained in:
Anthony Scemama 2025-02-17 14:07:12 +01:00
parent 7738a8ab81
commit a1ff1a3efc
2 changed files with 3 additions and 2 deletions
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2
external/ezfio vendored

@ -1 +1 @@
Subproject commit d02132ea79217c16fd24242e8f8b8a6c3ff68091
Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3

3
ocaml/qp_create_ezfio.ml
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@ -131,7 +131,8 @@ let run ?o b au c d m p cart xyz_file =
let key =
Element.to_string elem.Atom.element
in
Hashtbl.add basis_table key new_channel
if not (Hashtbl.mem basis_table key) then
Hashtbl.add basis_table key new_channel
) nuclei
end
| Some (key, basis) -> (*Aux basis *)