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Mo.Basis.pp has the wrong type for a printing function.
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@ -164,7 +164,7 @@ let of_mo_basis simulation other =
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let pp ?(start=1) ?(finish=0) ppf t =
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let pp_range ?(start=1) ?(finish=0) ppf t =
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let rows = Matrix.dim1 t.mo_coef
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and cols = Matrix.dim2 t.mo_coef
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in
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@ -202,3 +202,7 @@ let pp ?(start=1) ?(finish=0) ppf t =
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end
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in
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aux start
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let pp ppf t =
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pp_range ppf t
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@ -1,17 +1,17 @@
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(** Data structure to represent the molecular orbitals.
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The MO indices start from 1.
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*)
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open Linear_algebra
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open Common
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type mo_type =
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| RHF | ROHF | UHF | CASSCF | Projected
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| Natural of string
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| Localized of string
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type t
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type mo = Mo_dim.t
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type ao = Ao.Ao_dim.t
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@ -92,7 +92,8 @@ val ao_matrix_of_mo_matrix :
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(** {1 Printers} *)
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val pp : ?start:int -> ?finish:int -> Format.formatter -> t -> unit
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val pp_range : ?start:int -> ?finish:int -> Format.formatter -> t -> unit
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val pp : Format.formatter -> t -> unit
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@ -51,7 +51,7 @@ H 4.286335 0.000000 0.000000
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|> Mo.Localization.to_basis
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in
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Format.printf "%a" (Mo.Basis.pp ~start:1 ~finish:10) localized_mo_basis
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Format.printf "%a" (Mo.Basis.pp_range ~start:1 ~finish:10) localized_mo_basis
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(*
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