mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-12-23 04:43:32 +01:00
59 lines
1.7 KiB
OCaml
59 lines
1.7 KiB
OCaml
(** The atomic basis set is represented as an array of {!ContractedShell.t}. *)
|
|
|
|
type t
|
|
|
|
open Particles
|
|
|
|
val of_nuclei_and_general_basis : Nuclei.t -> General_basis.t -> t
|
|
(** Takes an array of {!Nuclei.t}, and a {!GeneralBasis.t} (such as cc-pVDZ
|
|
for instance) and creates the corresponding atomic basis set.
|
|
All the {!Element.t}'s of the array of {!Nuclei.t} are searched in
|
|
the {!GeneralBasis.t}, and the basis is built by creating
|
|
{!ContractedShell.t}'s centered on the nuclei with the exponents
|
|
and contraction coefficients given by the {!GeneralBasis.t}.
|
|
*)
|
|
|
|
|
|
val of_nuclei_and_basis_filename : nuclei:Nuclei.t -> string -> t
|
|
(** Same as {!of_nuclei_and_general_basis}, but taking the {!GeneralBasis.t}
|
|
from a file.
|
|
*)
|
|
|
|
val of_nuclei_and_basis_string : nuclei:Nuclei.t -> string -> t
|
|
(** Same as {!of_nuclei_and_general_basis}, but taking the {!GeneralBasis.t}
|
|
from a string.
|
|
*)
|
|
|
|
val of_nuclei_and_basis_filenames : nuclei:Nuclei.t -> string list -> t
|
|
(** Same as {!of_nuclei_and_general_basis}, but taking the {!GeneralBasis.t}
|
|
from multiple files.
|
|
*)
|
|
|
|
|
|
val size : t -> int
|
|
(** Number of contracted basis functions. *)
|
|
|
|
val atomic_shells : t -> Atomic_shell.t array
|
|
(** Returns the contracted basis functions per atom. *)
|
|
|
|
val contracted_shells : t -> Contracted_shell.t array
|
|
(** Returns all the contracted basis functions. *)
|
|
|
|
val general_basis : t -> General_basis.t
|
|
(** Returns the [!GeneralBasis] that was used to build the current basis. *)
|
|
|
|
|
|
(** {TREXIO} *)
|
|
|
|
val of_trexio : Trexio.trexio_file -> t
|
|
val to_trexio : Trexio.trexio_file -> t -> unit
|
|
|
|
|
|
(** {2 Printers} *)
|
|
|
|
val to_string : t -> string
|
|
(** Pretty prints the basis set in a string. TODO *)
|
|
|
|
val pp : Format.formatter -> t -> unit
|
|
|