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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-10-05 07:46:07 +02:00

Mo.Basis.pp has the wrong type for a printing function.

This commit is contained in:
Anthony Scemama 2024-09-05 14:53:10 +02:00
parent 209cf324ee
commit 01cb05e5cd
3 changed files with 13 additions and 8 deletions

View File

@ -164,7 +164,7 @@ let of_mo_basis simulation other =
let pp ?(start=1) ?(finish=0) ppf t =
let pp_range ?(start=1) ?(finish=0) ppf t =
let rows = Matrix.dim1 t.mo_coef
and cols = Matrix.dim2 t.mo_coef
in
@ -202,3 +202,7 @@ let pp ?(start=1) ?(finish=0) ppf t =
end
in
aux start
let pp ppf t =
pp_range ppf t

View File

@ -1,17 +1,17 @@
(** Data structure to represent the molecular orbitals.
The MO indices start from 1.
*)
open Linear_algebra
open Common
type mo_type =
| RHF | ROHF | UHF | CASSCF | Projected
| Natural of string
| Localized of string
type t
type mo = Mo_dim.t
type ao = Ao.Ao_dim.t
@ -92,7 +92,8 @@ val ao_matrix_of_mo_matrix :
(** {1 Printers} *)
val pp : ?start:int -> ?finish:int -> Format.formatter -> t -> unit
val pp_range : ?start:int -> ?finish:int -> Format.formatter -> t -> unit
val pp : Format.formatter -> t -> unit

View File

@ -51,7 +51,7 @@ H 4.286335 0.000000 0.000000
|> Mo.Localization.to_basis
in
Format.printf "%a" (Mo.Basis.pp ~start:1 ~finish:10) localized_mo_basis
Format.printf "%a" (Mo.Basis.pp_range ~start:1 ~finish:10) localized_mo_basis
(*