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52 lines
1.6 KiB
OCaml
52 lines
1.6 KiB
OCaml
(** The atomic basis set is represented as an array of {!ContractedShell.t}. *)
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type t
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open Qcaml_particles
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val of_nuclei_and_general_basis : Nuclei.t -> General_basis.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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val of_nuclei_and_basis_string : 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 string.
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*)
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val of_nuclei_and_basis_filenames : nuclei:Nuclei.t -> string list -> t
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(** Same as {!of_nuclei_and_general_basis}, but taking the {!GeneralBasis.t}
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from multiple files.
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*)
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val size : t -> int
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(** Number of contracted basis functions. *)
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val atomic_shells : t -> Atomic_shell.t array
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(** Returns the contracted basis functions per atom. *)
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val contracted_shells : t -> Contracted_shell.t array
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(** Returns all the contracted basis functions. *)
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val general_basis : t -> General_basis.t
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(** Returns the [!GeneralBasis] that was used to build the current basis. *)
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(** {2 Printers} *)
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val to_string : t -> string
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(** Pretty prints the basis set in a string. TODO *)
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val pp : Format.formatter -> t -> unit
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