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Pretty printers for basis
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@ -4,6 +4,7 @@
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(name qcaml_common)
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(name qcaml_common)
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(public_name qcaml.common)
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(public_name qcaml.common)
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(libraries
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(libraries
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str
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zarith
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zarith
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getopt
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getopt
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)
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)
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@ -27,6 +27,7 @@ in quantum chemistry.")
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(depends
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(depends
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(ocaml (>= 4.10))
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(ocaml (>= 4.10))
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(dune (>= 1.10))
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(dune (>= 1.10))
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str
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lacaml
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lacaml
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getopt
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getopt
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zarith
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zarith
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@ -143,3 +143,25 @@ let of_string input_string =
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|> Stream.of_list
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|> Stream.of_list
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|> read_stream
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|> read_stream
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let pp_primitive ppf prim =
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Format.fprintf ppf "@[%17.10e %17.10e@]" prim.exponent prim.coefficient
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let pp_gcs ppf gcs =
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let (angular_momentum, prim_array) = gcs in
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Format.fprintf ppf "@[%a %d@]@."
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Angular_momentum.pp_string angular_momentum
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(Array.length prim_array);
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Array.iteri (fun i prim -> Format.fprintf ppf "@[%3d %a@]@."
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(i+1) pp_primitive prim) prim_array
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let pp_element_basis ppf eb =
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let (element, basis) = eb in
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Format.fprintf ppf "@[%s@]@." (String.uppercase_ascii @@ Element.to_long_string element);
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Array.iter (fun b -> Format.fprintf ppf "@[%a@]" pp_gcs b) basis
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let pp ppf t =
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List.iter (fun x -> Format.fprintf ppf "@[%a@]@." pp_element_basis x) t
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@ -129,3 +129,11 @@ val to_string : string * (general_contracted_shell array) -> string
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val of_string : string -> t
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val of_string : string -> t
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(** Reads a GAMESS-formatted string. *)
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(** Reads a GAMESS-formatted string. *)
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(** Pretty printers *)
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val pp_primitive : Format.formatter -> primitive -> unit
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val pp_gcs : Format.formatter -> general_contracted_shell -> unit
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val pp_element_basis : Format.formatter -> element_basis -> unit
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val pp : Format.formatter -> t -> unit
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@ -205,3 +205,8 @@ let small_core = function
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| Te -> 28 | I -> 28 | Xe -> 28 | Pt -> 60
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| Te -> 28 | I -> 28 | Xe -> 28 | Pt -> 60
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let pp ppf t =
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Format.fprintf ppf "@[%s@]" (to_string t)
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let pp_long ppf t =
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Format.fprintf ppf "@[%s@]" (to_long_string t)
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@ -68,7 +68,13 @@ val mass : t -> Mass.t
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val small_core : t -> int
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val small_core : t -> int
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(** Number of electrons in the small core model (all except the outermost two shells). *)
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(** Number of electrons in the small core model (all except the outermost two shells). *)
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(* TODO
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(*
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val large_core : t -> int
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val large_core : t -> int
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(** Number of electrons in the large core model (all except the outermost shell). *)
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(** Number of electrons in the large core model (all except the outermost shell). *)
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*)
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*)
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(** Pretty printers *)
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val pp : Format.formatter -> t -> unit
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val pp_long : Format.formatter -> t -> unit
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