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57 lines
1.4 KiB
OCaml
57 lines
1.4 KiB
OCaml
(* Type
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*
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* <<<~Gaussian_basis.t~>>>
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* #+NAME: types *)
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(* [[file:~/QCaml/ao/basis_gaussian.org::types][types]] *)
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open Common
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open Particles
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open Linear_algebra
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open Gaussian_integrals
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open Operators
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type t
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(* types ends here *)
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(* Access *)
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(* [[file:~/QCaml/ao/basis_gaussian.org::*Access][Access:1]] *)
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val basis : t -> Gaussian.Basis.t
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val cartesian : t -> bool
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val ee_ints : t -> Eri.t
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val ee_lr_ints : t -> Eri_long_range.t
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val eN_ints : t -> Electron_nucleus.t
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val f12_ints : t -> F12.t
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val f12_over_r12_ints : t -> Screened_eri.t
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val kin_ints : t -> Kinetic.t
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val multipole : t -> Multipole.t
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val ortho : t -> Orthonormalization.t
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val overlap : t -> Overlap.t
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val size : t -> int
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(* Access:1 ends here *)
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(* Computation *)
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(* [[file:~/QCaml/ao/basis_gaussian.org::*Computation][Computation:1]] *)
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val values : t -> Coordinate.t -> Gaussian.Basis.t Vector.t
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(* Computation:1 ends here *)
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(* Creation *)
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(* [[file:~/QCaml/ao/basis_gaussian.org::*Creation][Creation:1]] *)
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val make : basis:Gaussian.Basis.t ->
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?operators:Operator.t list ->
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?cartesian:bool ->
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Nuclei.t -> t
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(* Creation:1 ends here *)
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(* Printers *)
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(* [[file:~/QCaml/ao/basis_gaussian.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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