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123 lines
2.8 KiB
OCaml
123 lines
2.8 KiB
OCaml
(** General basis set read from a file *)
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type primitive =
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{
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exponent : float ;
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coefficient: float ;
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}
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type general_contracted_shell = AngularMomentum.t * (primitive array)
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type element_basis = Element.t * (general_contracted_shell array)
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type t = element_basis list
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exception No_shell
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exception Malformed_shell of string
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let read_shell ic =
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try
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let shell, n =
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try
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Scanf.sscanf (input_line ic) " %c %d " (fun shell n -> shell, n)
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with
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| End_of_file -> raise No_shell
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| Scanf.Scan_failure m -> raise (Malformed_shell m)
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in
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let rec loop = function
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| 0 -> []
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| i -> let contraction =
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let line = (input_line ic) in
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try Scanf.sscanf line " %_d %f %f "
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(fun exponent coefficient -> { exponent ; coefficient })
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with _ -> raise (Malformed_shell (Printf.sprintf
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"Expected %d %c contractions, error at contraction %d:\n%s"
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n shell (n-i+1) line))
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in
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contraction :: loop (pred i)
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in
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Some (AngularMomentum.of_char shell, Array.of_list (loop n))
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with
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| No_shell -> None
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let read_element ic =
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try
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let element =
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Scanf.sscanf (input_line ic) " %s " Element.of_string
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in
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let rec loop () =
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match read_shell ic with
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| Some shell -> shell :: loop ()
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| None -> []
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in
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Some (element, Array.of_list (loop ()) )
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with
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| Element.ElementError _ -> None
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| End_of_file -> None
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let read filename =
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let ic = open_in filename in
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let rec loop () =
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match read_element ic with
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| Some e -> e :: loop ()
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| None -> []
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in
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loop ()
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let combine basis_list =
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let h = Hashtbl.create 63 in
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List.concat basis_list
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|> List.iter (fun (k,v) ->
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let l = Hashtbl.find_all h k in
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Hashtbl.replace h k (Array.concat (l@[v]) )
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) ;
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Hashtbl.fold (fun k v accu -> (k, v)::accu) h []
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let read_many filenames =
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List.map read filenames
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|> combine
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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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(AngularMomentum.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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