mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-07-04 18:35:50 +02:00
48 lines
1.3 KiB
OCaml
48 lines
1.3 KiB
OCaml
(* Types *)
|
|
|
|
|
|
(* [[file:~/QCaml/ao/basis.org::*Types][Types:1]] *)
|
|
type t
|
|
type ao = Ao_dim.t
|
|
|
|
open Common
|
|
open Particles
|
|
open Operators
|
|
open Linear_algebra
|
|
(* Types:1 ends here *)
|
|
|
|
(* Conversions *)
|
|
|
|
|
|
(* [[file:~/QCaml/ao/basis.org::*Conversions][Conversions:1]] *)
|
|
val of_nuclei_and_basis_filename :
|
|
?kind:[> `Gaussian ] -> ?operators:Operator.t list -> ?cartesian:bool ->
|
|
nuclei:Nuclei.t -> string -> t
|
|
(* Conversions:1 ends here *)
|
|
|
|
(* Access *)
|
|
|
|
|
|
(* [[file:~/QCaml/ao/basis.org::*Access][Access:1]] *)
|
|
val size : t -> int
|
|
val ao_basis : t -> Basis_poly.t
|
|
val overlap : t -> (ao,ao) Matrix.t
|
|
val multipole : t -> string -> (ao,ao) Matrix.t
|
|
val ortho : t -> (ao,'a) Matrix.t
|
|
val eN_ints : t -> (ao,ao) Matrix.t
|
|
val kin_ints : t -> (ao,ao) Matrix.t
|
|
val ee_ints : t -> ao Four_idx_storage.t
|
|
val ee_lr_ints : t -> ao Four_idx_storage.t
|
|
val f12_ints : t -> ao Four_idx_storage.t
|
|
val f12_over_r12_ints : t -> ao Four_idx_storage.t
|
|
val cartesian : t -> bool
|
|
val values : t -> Coordinate.t -> ao Vector.t
|
|
(* Access:1 ends here *)
|
|
|
|
(* Printers *)
|
|
|
|
|
|
(* [[file:~/QCaml/ao/basis.org::*Printers][Printers:1]] *)
|
|
val pp : Format.formatter -> t -> unit
|
|
(* Printers:1 ends here *)
|