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Added range_separation and f12 to Basis

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This commit is contained in:
Anthony Scemama 2020-05-08 00:40:13 +02:00
parent 29eb18bc19
commit 7fe02354f2
2 changed files with 30 additions and 15 deletions
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27
Basis/Basis.ml
View File

@ -4,6 +4,8 @@ type t =
contracted_shells : ContractedShell.t array ;
atomic_shells : AtomicShell.t array lazy_t;
general_basis : GeneralBasis.t ;
range_separation : float option ;
f12 : F12factor.t option ;
}
module As = AtomicShell
@ -14,7 +16,7 @@ module Ps = PrimitiveShell
let general_basis t = t.general_basis
(** Returns an array of the basis set per atom *)
let of_nuclei_and_general_basis nucl bas =
let of_nuclei_and_general_basis ?f12 ?range_separation nucl bas =
let index_ = ref 0 in
let contracted_shells =
Array.map (fun (e, center) ->
@ -52,15 +54,18 @@ let of_nuclei_and_general_basis nucl bas =
|> Array.of_list
) in
{ contracted_shells ; atomic_shells ; size = !index_;
general_basis = bas }
general_basis = bas ; f12 ; range_separation }
let size x = x.size
let size t = t.size
let atomic_shells x = Lazy.force x.atomic_shells
let atomic_shells t = Lazy.force t.atomic_shells
let contracted_shells x = x.contracted_shells
let contracted_shells t = t.contracted_shells
let range_separation t = t.range_separation
let f12 t = t.f12
let to_string b =
@ -87,24 +92,24 @@ let to_string b =
let of_nuclei_and_basis_filename ~nuclei filename =
let of_nuclei_and_basis_filename ?f12 ?range_separation ~nuclei filename =
let general_basis =
GeneralBasis.read filename
in
of_nuclei_and_general_basis nuclei general_basis
of_nuclei_and_general_basis ?f12 ?range_separation nuclei general_basis
let of_nuclei_and_basis_string ~nuclei str =
let of_nuclei_and_basis_string ?f12 ?range_separation ~nuclei str =
let general_basis =
GeneralBasis.of_string str
in
of_nuclei_and_general_basis nuclei general_basis
of_nuclei_and_general_basis ?f12 ?range_separation nuclei general_basis
let of_nuclei_and_basis_filenames ~nuclei filenames =
let of_nuclei_and_basis_filenames ?f12 ?range_separation ~nuclei filenames =
let general_basis =
GeneralBasis.read_many filenames
in
of_nuclei_and_general_basis nuclei general_basis
of_nuclei_and_general_basis ?f12 ?range_separation nuclei general_basis
let pp ppf t =

18
Basis/Basis.mli
View File

@ -3,7 +3,8 @@
type t
val of_nuclei_and_general_basis : Nuclei.t -> GeneralBasis.t -> t
val of_nuclei_and_general_basis : ?f12:F12factor.t -> ?range_separation:float ->
Nuclei.t -> GeneralBasis.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
@ -13,17 +14,20 @@ val of_nuclei_and_general_basis : Nuclei.t -> GeneralBasis.t -> t
*)
val of_nuclei_and_basis_filename : nuclei:Nuclei.t -> string -> t
val of_nuclei_and_basis_filename : ?f12:F12factor.t -> ?range_separation:float ->
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
val of_nuclei_and_basis_string : ?f12:F12factor.t -> ?range_separation:float ->
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
val of_nuclei_and_basis_filenames : ?f12:F12factor.t -> ?range_separation:float ->
nuclei:Nuclei.t -> string list -> t
(** Same as {!of_nuclei_and_general_basis}, but taking the {!GeneralBasis.t}
from multiple files.
*)
@ -41,6 +45,12 @@ val contracted_shells : t -> ContractedShell.t array
val general_basis : t -> GeneralBasis.t
(** Returns the [!GeneralBasis] that was used to build the current basis. *)
val f12 : t -> F12factor.t option
(** Returns the explicit correlation factor if present. *)
val range_separation : t -> float option
(** Returns the electron-electrons interaction range-separation value if present. *)
(** {2 Printers} *)
val to_string : t -> string