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53 lines
1.3 KiB
OCaml
53 lines
1.3 KiB
OCaml
(* Types
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*
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* <<<~Basis.t~>>> *)
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(* [[file:~/QCaml/ao/basis.org::*Types][Types:1]] *)
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type t
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type ao = Ao_dim.t
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open Common
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open Particles
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open Operators
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open Linear_algebra
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(* Types:1 ends here *)
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(* Conversions *)
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(* [[file:~/QCaml/ao/basis.org::*Conversions][Conversions:1]] *)
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val of_nuclei_and_basis_filename :
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?kind:[> `Gaussian ] ->
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?operators:Operator.t list ->
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?cartesian:bool ->
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nuclei:Nuclei.t ->
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string ->
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t
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(* Conversions:1 ends here *)
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(* Access *)
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(* [[file:~/QCaml/ao/basis.org::*Access][Access:1]] *)
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val size : t -> int
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val ao_basis : t -> Basis_poly.t
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val overlap : t -> (ao,ao) Matrix.t
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val multipole : t -> string -> (ao,ao) Matrix.t
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val ortho : t -> (ao,'a) Matrix.t
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val eN_ints : t -> (ao,ao) Matrix.t
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val kin_ints : t -> (ao,ao) Matrix.t
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val ee_ints : t -> ao Four_idx_storage.t
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val ee_lr_ints : t -> ao Four_idx_storage.t
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val f12_ints : t -> ao Four_idx_storage.t
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val f12_over_r12_ints : t -> ao Four_idx_storage.t
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val cartesian : t -> bool
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val values : t -> Coordinate.t -> ao Vector.t
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(* Access:1 ends here *)
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(* Printers *)
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(* [[file:~/QCaml/ao/basis.org::*Printers][Printers:1]] *)
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val pp : Format.formatter -> t -> unit
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(* Printers:1 ends here *)
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