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28 lines
657 B
OCaml
28 lines
657 B
OCaml
type shell_contracted = private {
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expo : float array;
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coef : float array;
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center : Coordinate.t;
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totAngMom : Angular_momentum.t;
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size : int;
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norm_coef : float array;
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norm_coef_scale : float array;
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index : int;
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powers : Zkey.t array;
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}
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type t = shell_contracted
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(** Pretty-printing of the contracted shell in a string *)
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val to_string : t -> string
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(** Creates a contracted shell *)
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val make :
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index:int ->
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expo:float array ->
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coef:float array ->
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center:Coordinate.t -> totAngMom:Angular_momentum.t -> t
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(** Returns a copy of the contracted shell with a modified index *)
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val with_index : t -> int -> t
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