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65 lines
1.3 KiB
OCaml
65 lines
1.3 KiB
OCaml
(** Type *)
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open Common
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type t = (Element.t * Coordinate.t) array
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(** Conversion *)
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val of_xyz_string : string -> t
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(** Create from a string, in xyz format *)
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val to_xyz_string : t -> string
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(** Transform into a string, in xyz format *)
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val of_xyz_file : string -> t
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(** Create from a file, in xyz format *)
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val of_zmt_string : string -> t
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(** Create from a string, in z-matrix format *)
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val of_zmt_file : string -> t
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(** Create from a file, in z-matrix format *)
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val to_string : t -> string
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(** Transform to a string, for printing *)
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val of_filename : string -> t
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(** Detects the type of file (xyz, z-matrix) and reads the file *)
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(** Query *)
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val formula : t -> string
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(** Returns the chemical formula *)
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val repulsion : t -> float
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(** Nuclear repulsion energy, in atomic units *)
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val charge : t -> Charge.t
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(** Sum of the charges of the nuclei *)
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val small_core : t -> int
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(** Number of core electrons in the small core model *)
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val large_core : t -> int
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(** Number of core electrons in the large core model | *)
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(** Read *)
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val of_trexio : Trexio.trexio_file -> t
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(** Read from a file in TREXIO format *)
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(** Write *)
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val to_trexio : Trexio.trexio_file -> t -> unit
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(** Write to a file in TREXIO format *)
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(** Printers *)
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val pp : Format.formatter -> t -> unit
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