2019-01-25 11:39:31 +01:00
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exception GTO_Read_Failure of string
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exception End_Of_Basis
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type fmt =
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| Gamess
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| Gaussian
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type t =
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2021-05-21 16:42:48 +02:00
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{ sym : Angmom.t ;
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2019-01-25 11:39:31 +01:00
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lc : (GaussianPrimitive.t * Qptypes.AO_coef.t) list;
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} [@@deriving sexp]
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(** Create from a list of GaussianPrimitive.t * Qptypes.AO_coef.t *)
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val of_prim_coef_list :
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(GaussianPrimitive.t * Qptypes.AO_coef.t) list -> t
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(** Read from a file *)
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val read_one : in_channel -> t
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(** Convert to string for printing *)
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val to_string : ?fmt:fmt -> t -> string
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