mirror of https://gitlab.com/scemama/QCaml.git
43 lines
1.1 KiB
OCaml
43 lines
1.1 KiB
OCaml
(** General basis set read from a file *)
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type primitive = {
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exponent: float ;
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coefficient: float
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}
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type element_name = string
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type general_contracted_shell = Angular_momentum.t * (primitive array)
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type basis_set = element_name * (general_contracted_shell array)
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let string_of_primitive ?id prim =
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match id with
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| None -> (string_of_float prim.exponent)^" "^(string_of_float prim.coefficient)
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| Some i -> (string_of_int i)^" "^(string_of_float prim.exponent)^" "^(string_of_float prim.coefficient)
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let string_of_contracted_shell (angular_momentum, prim_array) =
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let n =
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Array.length prim_array
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in
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Printf.sprintf "%s %d\n%s"
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(Angular_momentum.to_string angular_momentum) n
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(Array.init n (fun i -> string_of_primitive ~id:(i+1) prim_array.(i))
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|> Array.to_list
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|> String.concat "\n")
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let string_of_contracted_shell_array a =
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Array.map string_of_contracted_shell a
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|> Array.to_list
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|> String.concat "\n"
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let to_string (name, contracted_shell_array) =
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Printf.sprintf "%s\n%s" name (string_of_contracted_shell_array contracted_shell_array)
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