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Fixed MOGuess

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This commit is contained in:
Anthony Scemama 2017-09-13 18:23:20 +02:00
parent 53bca8fc92
commit 972147dc6f
2 changed files with 5 additions and 5 deletions
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6
ocaml/qptypes_generator.ml
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@ -4,7 +4,7 @@ let global_replace x =
|> Str.global_replace (Str.regexp "Float.of_string") "float_of_string" |> Str.global_replace (Str.regexp "Float.of_string") "float_of_string"
|> Str.global_replace (Str.regexp "Int.to_string") "string_of_int" |> Str.global_replace (Str.regexp "Int.to_string") "string_of_int"
|> Str.global_replace (Str.regexp "Int.of_string") "int_of_string" |> Str.global_replace (Str.regexp "Int.of_string") "int_of_string"
|> Str.global_replace (Str.regexp "String.\(to\|of\)_string") "" |> Str.global_replace (Str.regexp "String.\\(to\\|of\\)_string") ""
let input_data = " let input_data = "
* Positive_float : float * Positive_float : float
@ -184,7 +184,7 @@ end = struct
| HCore -> \"HCore\" | HCore -> \"HCore\"
let of_string s = let of_string s =
match (String.lowercase s) with match (String.lowercase_ascii s) with
| \"huckel\" -> Huckel | \"huckel\" -> Huckel
| \"hcore\" -> HCore | \"hcore\" -> HCore
| _ -> raise (Invalid_argument (\"Wrong Guess type : \"^s)) | _ -> raise (Invalid_argument (\"Wrong Guess type : \"^s))
@ -207,7 +207,7 @@ end = struct
| Write -> \"Write\" | Write -> \"Write\"
| None -> \"None\" | None -> \"None\"
let of_string s = let of_string s =
match (String.lowercase s) with match (String.lowercase_ascii s) with
| \"read\" -> Read | \"read\" -> Read
| \"write\" -> Write | \"write\" -> Write
| \"none\" -> None | \"none\" -> None

4
src/MOGuess/H_CORE_guess.irp.f
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@ -1,9 +1,9 @@
program H_CORE_guess program H_CORE_guess_prog
BEGIN_DOC BEGIN_DOC
! Produce `H_core` MO orbital ! Produce `H_core` MO orbital
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ ! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
END_DOC END_DOC
implicit none implicit none
character*(64) :: label character*(64) :: label
call h_core_guess call hcore_guess
end end