mirror of https://gitlab.com/scemama/QCaml.git
30 lines
974 B
OCaml
30 lines
974 B
OCaml
(** The atomic basis set is represented as an array of {!ContractedShell.t}. *)
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type t = private
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{
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size : int ; (** Number of contracted Gaussians *)
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contracted_shells :
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ContractedShell.t array ; (** Contracted shells *)
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}
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val to_string : t -> string
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(** Pretty prints the basis set in a string. *)
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val of_nuclei_and_general_basis : Nuclei.t -> GeneralBasis.t -> t
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(** Takes an array of {!Nuclei.t}, and a {!GeneralBasis.t} (such as cc-pVDZ
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for instance) and creates the corresponding atomic basis set.
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All the {!Element.t}'s of the array of {!Nuclei.t} are searched in
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the {!GeneralBasis.t}, and the basis is built by creating
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{!ContractedShell.t}'s centered on the nuclei with the exponents
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and contraction coefficients given by the {!GeneralBasis.t}.
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*)
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val of_nuclei_and_basis_filename : nuclei:Nuclei.t -> string -> t
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(** Same as {!of_nuclei_and_general_basis}, but taking the {!GeneralBasis.t}
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from a file.
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*)
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