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31 lines
853 B
OCaml
31 lines
853 B
OCaml
type 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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(** Mutates the state of the file variable to Some f. Required for command-line
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interface.
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*)
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val set_file : string -> unit
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(** Basis set file read and parsed. Requires the set_file function to have
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been called before.
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*)
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val general_basis :
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(Element.t * General_basis.general_contracted_shell array) list lazy_t
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(** Global variable which sets the basis set of the current run.
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Lazy evaluated from the nuclear coordinates (Nuclei.nuclei) and
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the basis set file (general_basis). The set_file function has
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to be called before the basis is used.
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*)
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val basis : Contracted_shell.t array lazy_t
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