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22 lines
538 B
OCaml
22 lines
538 B
OCaml
type t
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(** Number of contracted Gaussians *)
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val size : t -> int
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(** Array of contracted shells *)
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val contracted_shells : t -> Contracted_shell.t array
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(** Returns an array of the basis set per atom *)
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val of_nuclei_and_general_basis : Nuclei.t -> General_basis.t list -> t
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(** Pretty prints the basis set in a string *)
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val to_string : t -> string
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(** Create a basis using the coordinates of Nuclei and a the filename of
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the general basis set *)
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val of_nuclei_and_basis_filename : nuclei:Nuclei.t -> filename:string -> t
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