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121 lines
2.5 KiB
OCaml
121 lines
2.5 KiB
OCaml
(** Data structure for Atomic Orbitals. *)
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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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(** Conversions *)
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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 -> t
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(** Creates the data structure for the atomic orbitals basis from a
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molecule ~Nuclei.t~ and the name of the basis-set file.
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Defaults:
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- ~kind~ : ~`Gaussian~
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- ~operators~ : ~[]~
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- ~cartesian~ : ~false~
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Example:
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#+begin_example
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let b = Ao.Basis.of_nuclei_and_basis_filename ~nuclei filename;;
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val b : Ao.Basis.t = Gaussian Basis, spherical, 15 AOs
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#+end_example
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*)
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val of_nuclei_and_basis_string :
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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 -> t
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(** Creates the data structure for the atomic orbitals basis from a
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molecule ~Nuclei.t~ and a basis-set string.
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Defaults:
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- ~kind~ : ~`Gaussian~
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- ~operators~ : ~[]~
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- ~cartesian~ : ~false~
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Example:
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#+begin_example
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let b = Ao.Basis.of_nuclei_and_basis_string ~nuclei "
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HYDROGEN
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S 1
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1 0.0395061728 1.00000000
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"
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;;
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val b : Ao.Basis.t = Gaussian Basis, spherical, 1 AOs
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#+end_example
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*)
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(** Access *)
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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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(** ectron-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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(** TREXIO *)
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(*
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val of_trexio : Trexio.trexio_file -> t
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(** Reads the basis set from a TREXIO file *)
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val to_trexio : Trexio.trexio_file -> t -> unit
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(** Writes the basis set to a TREXIO file *)
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*)
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(* Printers *)
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val pp : Format.formatter -> t -> unit
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