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https://github.com/LCPQ/quantum_package
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Fixed MOGuess
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parent
53bca8fc92
commit
972147dc6f
@ -4,7 +4,7 @@ let global_replace x =
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|> Str.global_replace (Str.regexp "Float.of_string") "float_of_string"
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|> Str.global_replace (Str.regexp "Float.of_string") "float_of_string"
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|> Str.global_replace (Str.regexp "Int.to_string") "string_of_int"
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|> Str.global_replace (Str.regexp "Int.to_string") "string_of_int"
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|> Str.global_replace (Str.regexp "Int.of_string") "int_of_string"
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|> Str.global_replace (Str.regexp "Int.of_string") "int_of_string"
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|> Str.global_replace (Str.regexp "String.\(to\|of\)_string") ""
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|> Str.global_replace (Str.regexp "String.\\(to\\|of\\)_string") ""
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let input_data = "
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let input_data = "
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* Positive_float : float
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* Positive_float : float
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@ -184,7 +184,7 @@ end = struct
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| HCore -> \"HCore\"
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| HCore -> \"HCore\"
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let of_string s =
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let of_string s =
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match (String.lowercase s) with
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match (String.lowercase_ascii s) with
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| \"huckel\" -> Huckel
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| \"huckel\" -> Huckel
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| \"hcore\" -> HCore
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| \"hcore\" -> HCore
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| _ -> raise (Invalid_argument (\"Wrong Guess type : \"^s))
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| _ -> raise (Invalid_argument (\"Wrong Guess type : \"^s))
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@ -207,7 +207,7 @@ end = struct
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| Write -> \"Write\"
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| Write -> \"Write\"
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| None -> \"None\"
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| None -> \"None\"
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let of_string s =
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let of_string s =
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match (String.lowercase s) with
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match (String.lowercase_ascii s) with
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| \"read\" -> Read
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| \"read\" -> Read
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| \"write\" -> Write
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| \"write\" -> Write
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| \"none\" -> None
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| \"none\" -> None
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@ -1,9 +1,9 @@
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program H_CORE_guess
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program H_CORE_guess_prog
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BEGIN_DOC
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BEGIN_DOC
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! Produce `H_core` MO orbital
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! Produce `H_core` MO orbital
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! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
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! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
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END_DOC
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END_DOC
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implicit none
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implicit none
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character*(64) :: label
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character*(64) :: label
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call h_core_guess
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call hcore_guess
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end
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end
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