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61 lines
1.5 KiB
OCaml
61 lines
1.5 KiB
OCaml
(** Data structure for Atomic Orbitals. *)
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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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type t
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type ao = Ao_dim.t
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(** {1 Accessors} *)
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val size : t -> int
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(** Number of atomic orbitals in the AO basis set *)
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val ao_basis : t -> Basis_poly.t
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(** One-electron basis set *)
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val overlap : t -> (ao,ao) Matrix.t
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(** Overlap matrix *)
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val multipole : t -> string -> (ao,ao) Matrix.t
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(** Multipole matrices *)
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val ortho : t -> (ao,'a) Matrix.t
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(** Orthonormalization matrix of the overlap *)
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val eN_ints : t -> (ao,ao) Matrix.t
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(** Electron-nucleus potential integrals *)
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val kin_ints : t -> (ao,ao) Matrix.t
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(** Kinetic energy integrals *)
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val ee_ints : t -> ao Four_idx_storage.t
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(** Electron-electron potential integrals *)
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val ee_lr_ints : t -> ao Four_idx_storage.t
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(** Electron-electron long-range potential integrals *)
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val f12_ints : t -> ao Four_idx_storage.t
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(** Electron-electron potential integrals *)
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val f12_over_r12_ints : t -> ao Four_idx_storage.t
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(** Electron-electron potential integrals *)
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val cartesian : t -> bool
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(** If true, use cartesian Gaussians (6d, 10f, ...) *)
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val values : t -> Coordinate.t -> ao Vector.t
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(** Values of the AOs evaluated at a given point *)
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(** {1 Creators} *)
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val of_nuclei_and_basis_filename :
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?kind:[> `Gaussian ] -> ?operators:Operator.t list -> ?cartesian:bool ->
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nuclei:Nuclei.t -> string -> t
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(** Creates the data structure for the atomic orbitals basis from a molecule
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{Nuclei.t} and the name of the basis-set file *)
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